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Receptor
PDB id Resolution Class Description Source Keywords
1ATP 2.2 Å EC: 2.7.11.11 2.2 ANGSTROM REFINED CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH M NATP AND A PEPTIDE INHIBITOR MUS MUSCULUS TRANSFERASE(PHOSPHOTRANSFERASE)
Ref.: 2.2 A REFINED CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH MNATP AND A PEPTIDE INHIBITOR. ACTA CRYSTALLOGR.,SECT.D V. 49 362 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATP E:355;
Valid;
none;
Kd = 60 nM
507.181 C10 H16 N5 O13 P3 c1nc(...
MN E:351;
E:352;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GU8 2.2 Å EC: 2.7.11.11 DISCOVERY OF 2-PYRIMIDYL-5-AMIDOTHIOPHENES AS NOVEL AND POTENT INHIBITORS FOR AKT: SYNTHESIS AND SAR STUDIES HOMO SAPIENS CAMP-DEPENDENT PROTEIN KINASE PKA AKT KINASE DRUG DESIGN TERNARY COMPLEX SIGNALING PROTEIN TRANSFERASE/INHIBITOR COMPLEX
Ref.: DISCOVERY OF 2-PYRIMIDYL-5-AMIDOTHIOPHENES AS POTENT INHIBITORS FOR AKT: SYNTHESIS AND SAR STUDIES BIOORG.MED.CHEM.LETT. V. 16 4163 2006
Members (120)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
70% Homology Family (121)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
121 4WB7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (121)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XW5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2UW5 ic50 = 34 nM GVN C17 H16 Cl N3 c1cc(ccc1c....
3 2JDV - L20 C24 H23 N5 O Cc1c2cc(cc....
4 2VNY - M02 C10 H14 N6 c1[nH]c2c(....
5 4IE9 - PZX C11 H11 N3 O2 Cc1cc(n[nH....
6 3FJQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 2VO6 - M05 C18 H21 Cl N5 c1cc(ccc1C....
8 4UJ9 - S3N C20 H16 F3 N3 O2 c1cc(ccc1C....
9 1YDR Ki = 3 uM IQP C14 H17 N3 O2 S C[C@H]1CNC....
10 2C1A ic50 = 0.17 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
11 4UJA - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
12 2UW0 - GVK C22 H20 Cl N5 c1cc(ccc1c....
13 4DFX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3L9L ic50 = 167 nM L9L C21 H19 F3 N4 O S c1cc(ccc1C....
15 3X2V - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3MVJ ic50 = 3200 nM XFE C11 H15 N5 Cc1c[nH]c2....
17 4HPU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 4C35 ic50 = 0.56 uM NU3 C14 H11 N3 O2 c1cc(c2c(c....
19 4C38 ic50 = 17.4 nM VUP C11 H12 N6 O CCn1c2cc(n....
20 3ZO4 ic50 = 149 nM QWI C20 H24 N6 c1ccc(cc1)....
21 2OJF ic50 = 15 nM 4PY C22 H20 N6 O c1c(cncc1O....
22 4XW4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2GNF Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
24 2JDS ic50 = 27 nM L20 C24 H23 N5 O Cc1c2cc(cc....
25 3E8E - G98 C24 H29 N7 O3 CCn1c2cc(n....
26 1SVG ic50 = 2 nM I04 C27 H27 F N4 O5 COc1ccc(c(....
27 2UW3 ic50 = 80 uM GVG C10 H10 N2 Cc1c(c[nH]....
28 3L9N - L9N C19 H20 N6 S Cc1ccc(cc1....
29 2UZW Kd = 5 nM SS4 C22 H21 Br N4 O Cc1c2cc(cc....
30 3X2W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 2GNJ Ki = 6 uM Y27 C14 H21 N3 O C[C@H](C1C....
32 2VO0 - M03 C18 H20 Cl N5 c1cc(ccc1C....
33 1L3R - AF3 Al F3 F[Al](F)F
34 4O21 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6E99 ic50 = 1 uM J0G C23 H26 N4 O2 C[C@H](c1c....
36 1XH5 Kd = 3400 nM R68 C33 H38 F N5 O4 CC1(CCCN[C....
37 2JDT - I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
38 2ERZ Ki = 2.2 uM HFS C14 H17 N3 O3 S c1cc2c(ccn....
39 1Q8W Kd = 5.7 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
40 1STC Ki = 8 nM STU C28 H26 N4 O3 C[C@@]12[C....
41 5UZK Ki = 180 nM 504 C26 H29 N5 O2 S c1cc(cc(c1....
42 4IAZ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 2UVX - GVH C7 H6 N2 c1cc2cc[nH....
44 4YXR - 0RW C8 H8 N2 Cc1c2ccccc....
45 1RDQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
46 4YXS - EMU C12 H11 N5 c1ccc(cc1)....
47 1Q8T Kd = 17.5 uM Y27 C14 H21 N3 O C[C@H](C1C....
48 4IAI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 2UW4 ic50 = 5.2 uM L15 C12 H15 N3 Cc1c(c[nH]....
50 2GNI Ki = 2280 nM M77 C14 H17 N3 O2 S c1cc2cnccc....
51 2UVY - GVI C13 H13 N5 CNCc1ccc(c....
52 1CDK - MYR C14 H28 O2 CCCCCCCCCC....
53 5VIB ic50 = 0.102 uM 9D1 C25 H26 N4 O S c1cc(cc(c1....
54 2C1B ic50 = 0.4 uM CQP C21 H22 Cl N3 O3 S c1cc2cnccc....
55 2UW8 ic50 = 77 uM GVQ C14 H14 Cl N c1ccc(cc1)....
56 3AMA Ki = 0.297 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
57 2GNH Ki = 149 nM H52 C16 H21 N3 O2 S Cc1cncc2c1....
58 4IB0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1SVE ic50 = 5 nM I01 C27 H26 F N3 O6 COc1ccc(c(....
60 1XH4 Kd = 34 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
61 2VO7 ic50 = 15 nM M05 C18 H21 Cl N5 c1cc(ccc1C....
62 2UZU ic50 = 0.16 nM L20 C24 H23 N5 O Cc1c2cc(cc....
63 4AXA - RKD C17 H17 Cl N3 O c1cc(ccc1c....
64 2F7E ic50 = 1.3 nM 2EA C25 H22 N4 O c1ccc2c(c1....
65 1XH8 ic50 = 1700 nM R55 C33 H39 N5 O4 CC1(CCN(CC....
66 3DNE - LL1 C12 H9 N3 c1ccc2c(c1....
67 4DG0 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 4C34 - STU C28 H26 N4 O3 C[C@@]12[C....
69 4IAC - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70 2UZT ic50 = 14 nM SS3 C22 H22 N4 O Cc1c2cc(cc....
71 1JBP - OCT C8 H18 CCCCCCCC
72 1ATP Kd = 60 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
73 3OW3 ic50 = 742 nM SMY C22 H26 N6 O S C[C@H]1c2c....
74 4IB3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 3ZO3 - QNI C14 H20 N6 c1[nH]c2c(....
76 4C37 ic50 = 19.7 nM Z21 C10 H9 Br N6 O CCn1c2cc(n....
77 3E8C - G96 C24 H27 N7 O3 CCn1c2cc(n....
78 1Q8U Kd = 1.1 uM H52 C16 H21 N3 O2 S Cc1cncc2c1....
79 4Z83 - 4L7 C17 H14 Br N3 O2 S c1cc2c(cc1....
80 1YDT Ki = 48 nM IQB C20 H20 Br N3 O2 S c1cc2cnccc....
81 3L9M - L9M C20 H22 N6 S Cc1ccc(cc1....
82 3AMB Ki = 0.66 uM VX6 C23 H28 N8 O S Cc1cc([nH]....
83 3DND - LL2 C10 H10 N2 S c1ccc(cc1)....
84 4IAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
85 2UW6 ic50 = 0.28 uM GVO C17 H16 Cl N3 c1cc(ccc1c....
86 1XH7 Kd = 150 nM R96 C33 H39 N5 O4 CC1(CCCN(C....
87 3X2U - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
88 1XHA - R68 C33 H38 F N5 O4 CC1(CCCN[C....
89 4IAF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
90 4IAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3ZO1 ic50 = 1 uM SIJ C14 H20 N6 c1[nH]c2c(....
92 4HPT - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
93 4UJ1 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
94 2OH0 ic50 = 18 nM 2PY C23 H21 N5 O c1cc2c(cc1....
95 4WB5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
96 2F7X ic50 = 14 nM 4EA C23 H22 N4 O c1ccc2c(c1....
97 2UVZ - GVJ C18 H15 N5 c1ccc(cc1)....
98 3NX8 - IPH C6 H6 O c1ccc(cc1)....
99 2UW7 ic50 = 18 nM GVP C20 H20 Cl N3 c1cc(ccc1c....
100 4Z84 - NVX C19 H16 Cl N3 O2 c1cc(cc(c1....
101 1XH6 Kd = 48 nM R94 C31 H35 N5 O4 c1cc(ccc1C....
102 2VNW - M01 C11 H16 N6 c1[nH]c2c(....
103 1FMO Ki = 2.3 nM ADN C10 H13 N5 O4 c1nc(c2c(n....
104 2UZV ic50 > 3 uM SS5 C29 H34 N4 O2 Cc1c2cc(cc....
105 4UJ2 - NVV C19 H16 I N3 O2 c1cc(cc(c1....
106 4IB1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
107 2QUR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
108 4XW6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
109 5VI9 - 9D4 C19 H14 F N3 S c1cc(cc(c1....
110 1XH9 Kd = 17 nM R69 C28 H31 N5 O4 CN(C)c1ccc....
111 2GU8 ic50 = 0.1 nM 796 C19 H19 Cl2 N5 O S CNc1nccc(n....
112 2VO3 - M04 C19 H22 Cl N5 c1cc(ccc1C....
113 4WB8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3ZO2 ic50 = 80 nM 15I C14 H20 N6 c1[nH]c2c(....
115 1SVH ic50 = 360 nM I08 C28 H28 F N3 O4 COc1ccc(c(....
116 1YDS Ki = 1.2 uM IQS C12 H15 N3 O2 S CNCCNS(=O)....
117 4IAY - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
118 4C36 ic50 = 19.8 nM ZO9 C13 H13 N5 O c1ccc2c(c1....
119 4UJB - 8BQ C19 H16 F N3 O2 c1cc(cc(c1....
120 5VHB - 9CY C21 H20 N2 O2 c1ccc(cc1)....
121 4WB7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATP; Similar ligands found: 422
No: Ligand ECFP6 Tc MDL keys Tc
1 HEJ 1 1
2 ATP 1 1
3 5FA 0.985507 1
4 AQP 0.985507 1
5 AP5 0.927536 0.971831
6 B4P 0.927536 0.971831
7 BA3 0.913043 0.971831
8 ADP 0.9 1
9 A2D 0.884058 0.971831
10 AGS 0.84 0.945946
11 SAP 0.84 0.945946
12 6YZ 0.833333 0.972222
13 AT4 0.810811 0.958904
14 AN2 0.810811 0.985915
15 25L 0.809524 0.985915
16 AR6 0.802632 0.971831
17 APR 0.802632 0.971831
18 M33 0.8 0.958333
19 ACQ 0.794872 0.972222
20 TAT 0.794872 0.958904
21 T99 0.794872 0.958904
22 AD9 0.792208 0.972222
23 ACP 0.789474 0.972222
24 AMP 0.788732 0.971429
25 A 0.788732 0.971429
26 ANP 0.772152 0.972222
27 CA0 0.753247 0.945205
28 ADX 0.753247 0.873418
29 A22 0.746988 0.985915
30 50T 0.74359 0.958333
31 PRX 0.734177 0.893333
32 APC 0.734177 0.958904
33 ABM 0.733333 0.917808
34 ATF 0.731707 0.958904
35 ITT 0.730769 0.943662
36 7D4 0.730769 0.905405
37 ADQ 0.729412 0.945205
38 A3R 0.729412 0.907895
39 AP2 0.714286 0.958904
40 A12 0.714286 0.958904
41 A1R 0.709302 0.907895
42 SRA 0.706667 0.918919
43 5AL 0.698795 0.931507
44 HFD 0.695122 0.945946
45 9X8 0.693182 0.92
46 OAD 0.693182 0.945205
47 AU1 0.6875 0.972222
48 SRP 0.682353 0.906667
49 G5P 0.680851 0.921053
50 25A 0.678161 0.971831
51 3OD 0.677778 0.945205
52 4AD 0.670455 0.92
53 G3A 0.670213 0.921053
54 00A 0.662921 0.883117
55 RBY 0.662651 0.932432
56 ADP PO3 0.662651 0.943662
57 ADV 0.662651 0.932432
58 BIS 0.659341 0.933333
59 8QN 0.659091 0.931507
60 5SV 0.659091 0.848101
61 OOB 0.659091 0.931507
62 GTA 0.65625 0.886076
63 UP5 0.653061 0.92
64 AMO 0.651685 0.932432
65 PAJ 0.651685 0.884615
66 2A5 0.650602 0.918919
67 MAP 0.647727 0.945946
68 3AT 0.647059 0.971831
69 AHX 0.644444 0.896104
70 DLL 0.644444 0.931507
71 ATR 0.642857 0.971429
72 PAP 0.642857 0.985714
73 PTJ 0.641304 0.896104
74 7D3 0.6375 0.905405
75 3UK 0.637363 0.918919
76 SON 0.634146 0.932432
77 A4P 0.633663 0.843373
78 ALF ADP 0.632184 0.87013
79 ADP ALF 0.632184 0.87013
80 PR8 0.630435 0.85
81 WAQ 0.630435 0.883117
82 LAD 0.630435 0.860759
83 B5V 0.630435 0.906667
84 AFH 0.628866 0.884615
85 LMS 0.628205 0.82716
86 GAP 0.627907 0.893333
87 DTP 0.627907 0.905405
88 VO4 ADP 0.625 0.931507
89 ADP VO4 0.625 0.931507
90 TXA 0.623656 0.932432
91 ME8 0.623656 0.839506
92 1ZZ 0.623656 0.839506
93 NB8 0.623656 0.896104
94 FYA 0.623656 0.905405
95 DQV 0.622449 0.958333
96 T5A 0.621359 0.841463
97 ADN 0.619718 0.84507
98 RAB 0.619718 0.84507
99 XYA 0.619718 0.84507
100 DAL AMP 0.611111 0.905405
101 9SN 0.610526 0.871795
102 48N 0.61 0.896104
103 AP0 0.607843 0.896104
104 9ZD 0.604396 0.907895
105 9ZA 0.604396 0.907895
106 FA5 0.604167 0.906667
107 B5M 0.604167 0.894737
108 YAP 0.604167 0.894737
109 B5Y 0.604167 0.894737
110 NAI 0.60396 0.907895
111 6V0 0.60396 0.896104
112 TXD 0.60396 0.907895
113 DND 0.60396 0.932432
114 NXX 0.60396 0.932432
115 NAX 0.60396 0.873418
116 ADP BMA 0.602151 0.918919
117 A2R 0.6 0.985915
118 OMR 0.598039 0.851852
119 TXE 0.598039 0.907895
120 XAH 0.597938 0.839506
121 7DT 0.593023 0.985714
122 AOC 0.592593 0.821918
123 4UV 0.591837 0.894737
124 DDS 0.590909 0.878378
125 139 0.590476 0.873418
126 CNA 0.584906 0.932432
127 6AD 0.58427 0.909091
128 5AS 0.583333 0.77907
129 5N5 0.581081 0.819444
130 GA7 0.58 0.906667
131 4UU 0.58 0.894737
132 4TC 0.576923 0.896104
133 ADJ 0.575472 0.851852
134 5CD 0.573333 0.805556
135 A4D 0.573333 0.819444
136 RGT 0.571429 0.958904
137 A3P 0.571429 0.971429
138 7D5 0.56962 0.878378
139 LAQ 0.568627 0.839506
140 F2R 0.564815 0.864198
141 80F 0.563636 0.841463
142 YLP 0.563107 0.819277
143 A A 0.5625 0.944444
144 UPA 0.561905 0.907895
145 AV2 0.56044 0.917808
146 COD 0.559633 0.811765
147 4UW 0.557692 0.860759
148 JB6 0.556701 0.883117
149 3AM 0.555556 0.929577
150 ATP A A A 0.555556 0.930556
151 A2P 0.552941 0.957143
152 TYM 0.552381 0.906667
153 NA7 0.552083 0.958904
154 EP4 0.551282 0.753247
155 MYR AMP 0.55102 0.817073
156 PPS 0.549451 0.873418
157 YLC 0.54717 0.839506
158 YLB 0.54717 0.819277
159 NAD 0.545455 0.931507
160 DAT 0.545455 0.905405
161 TYR AMP 0.544554 0.87013
162 G5A 0.544444 0.77907
163 M2T 0.544304 0.734177
164 DTA 0.544304 0.786667
165 3DH 0.54321 0.773333
166 128 0.542857 0.776471
167 AHZ 0.538462 0.817073
168 GTP 0.537634 0.92
169 SSA 0.537634 0.8
170 MTA 0.5375 0.773333
171 IOT 0.537037 0.831325
172 A3D 0.535714 0.918919
173 ARG AMP 0.533981 0.829268
174 7MD 0.533981 0.8625
175 AR6 AR6 0.533981 0.917808
176 YLA 0.53211 0.819277
177 AMP DBH 0.529412 0.893333
178 IMO 0.529412 0.929577
179 TAD 0.528846 0.884615
180 AYB 0.527273 0.809524
181 A5A 0.526882 0.807229
182 HDV 0.526882 0.893333
183 TSB 0.526316 0.819277
184 EAD 0.525424 0.873418
185 2AM 0.52439 0.943662
186 6RE 0.52381 0.759494
187 7DD 0.522727 0.985714
188 V3L 0.521739 0.971831
189 AVV 0.520833 0.896104
190 BTX 0.517857 0.841463
191 NAE 0.517241 0.894737
192 52H 0.515789 0.77907
193 54H 0.515789 0.788235
194 VMS 0.515789 0.788235
195 NSS 0.515464 0.8
196 BT5 0.513274 0.831325
197 NAQ 0.512821 0.871795
198 ZAS 0.511905 0.766234
199 J7C 0.511628 0.769231
200 A3N 0.511628 0.786667
201 5X8 0.511111 0.763158
202 53H 0.510417 0.77907
203 8X1 0.510417 0.752809
204 5CA 0.510417 0.8
205 NVA LMS 0.510204 0.752809
206 ARU 0.510204 0.860759
207 AF3 ADP 3PG 0.509259 0.8375
208 ZID 0.508475 0.918919
209 P1H 0.508197 0.851852
210 OVE 0.505882 0.905405
211 S4M 0.505747 0.666667
212 LEU LMS 0.50505 0.752809
213 LPA AMP 0.504673 0.817073
214 7MC 0.504587 0.841463
215 DZD 0.5 0.884615
216 FB0 0.5 0.804598
217 MAO 0.5 0.759036
218 DSZ 0.5 0.8
219 LSS 0.5 0.761364
220 DSH 0.5 0.725
221 P5A 0.5 0.744444
222 NDE 0.495935 0.932432
223 N0B 0.495798 0.819277
224 M24 0.495726 0.85
225 YLY 0.495726 0.809524
226 NJP 0.495575 0.945946
227 9K8 0.49505 0.714286
228 MGP 0.494737 0.884615
229 6C6 0.494624 0.881579
230 NAJ PZO 0.491379 0.848101
231 0WD 0.491228 0.921053
232 6G0 0.489583 0.884615
233 GJV 0.488636 0.75
234 6FA 0.488189 0.841463
235 5AD 0.486842 0.746479
236 KAA 0.485149 0.752809
237 GSU 0.485149 0.77907
238 71V 0.483146 0.907895
239 NEC 0.482759 0.746667
240 A3G 0.482759 0.8
241 ODP 0.482456 0.909091
242 FAS 0.48062 0.851852
243 FAD 0.48062 0.851852
244 7D7 0.480519 0.743243
245 FDA 0.480315 0.833333
246 N6P 0.48 0.915493
247 2SA 0.479167 0.932432
248 GP3 0.478723 0.921053
249 4TA 0.478261 0.807229
250 SFG 0.478261 0.75
251 G A A A 0.478261 0.871795
252 AMP NAD 0.478261 0.905405
253 NPW 0.477876 0.886076
254 NDP 0.477876 0.921053
255 NDC 0.47619 0.871795
256 YSA 0.47619 0.77907
257 NAJ PYZ 0.475 0.807229
258 MGO 0.474227 0.860759
259 GDP 0.473684 0.92
260 NZQ 0.473684 0.909091
261 TXP 0.473684 0.921053
262 6IA 0.473684 0.8375
263 A7D 0.472527 0.776316
264 SFD 0.469231 0.734043
265 A5D 0.468085 0.786667
266 SA8 0.468085 0.707317
267 ZDA 0.468085 0.864865
268 12D 0.46789 0.785714
269 PGS 0.467391 0.883117
270 MHZ 0.467391 0.697674
271 8PZ 0.466667 0.8
272 62F 0.466165 0.8625
273 DA 0.465909 0.878378
274 D5M 0.465909 0.878378
275 GGZ 0.464646 0.825
276 SAH 0.463158 0.74359
277 SAI 0.463158 0.734177
278 FAY 0.462687 0.8625
279 Y3J 0.4625 0.726027
280 PO4 PO4 A A A A PO4 0.460784 0.902778
281 AAM 0.460674 0.971429
282 RFL 0.459259 0.821429
283 SMM 0.459184 0.686047
284 HF7 0.459184 0.893333
285 AMZ 0.458824 0.916667
286 C2R 0.458824 0.90411
287 SAM 0.458333 0.690476
288 A3S 0.456522 0.810811
289 FNK 0.455224 0.804598
290 U A 0.453782 0.907895
291 7C5 0.453704 0.818182
292 EEM 0.453608 0.690476
293 AAT 0.453608 0.707317
294 XNP 0.452991 0.873418
295 A G 0.452991 0.883117
296 PRT 0.45283 0.931507
297 AIR 0.451219 0.901408
298 62X 0.45098 0.666667
299 DCA 0.45 0.823529
300 ETB 0.45 0.833333
301 GSP 0.45 0.873418
302 U A G G 0.449153 0.883117
303 NIA 0.448276 0.822785
304 A3T 0.446809 0.821918
305 A A A 0.446602 0.905405
306 K15 0.446602 0.682353
307 PUA 0.446281 0.884615
308 6K6 0.445545 0.930556
309 GEK 0.445545 0.7375
310 4YB 0.445455 0.761364
311 S7M 0.444444 0.690476
312 Z5A 0.443548 0.77907
313 1DG 0.443548 0.921053
314 DG1 0.443548 0.921053
315 0T1 0.442623 0.823529
316 COA 0.442623 0.823529
317 WSA 0.442478 0.788235
318 8BR 0.43956 0.906667
319 8Q2 0.438596 0.772727
320 101 0.438202 0.878378
321 IDP 0.4375 0.918919
322 NVA 2AD 0.4375 0.759494
323 9JJ 0.435714 0.8625
324 NAP 0.435484 0.945205
325 APU 0.434783 0.894737
326 A U 0.434783 0.87013
327 7RP 0.433333 0.928571
328 A6D 0.432692 0.722892
329 AMX 0.432 0.833333
330 J7V 0.432 0.833333
331 TAP 0.432 0.907895
332 COS 0.432 0.804598
333 CAO 0.432 0.795455
334 30N 0.432 0.752688
335 V1N 0.431193 0.917808
336 649 0.429825 0.744444
337 P5F 0.429577 0.823529
338 NA0 0.428571 0.932432
339 SCO 0.428571 0.823529
340 CMX 0.428571 0.823529
341 7RA 0.428571 0.957747
342 0UM 0.427184 0.698795
343 GAV 0.427184 0.884615
344 QQY 0.426966 0.815789
345 1RB 0.426966 0.885714
346 ACK 0.426966 0.861111
347 G1R 0.425743 0.907895
348 GCP 0.425743 0.896104
349 FAM 0.425197 0.804598
350 FCX 0.425197 0.795455
351 ACO 0.425197 0.795455
352 GNH 0.424242 0.907895
353 F2N 0.423611 0.813953
354 GKE 0.422018 0.884615
355 GDD 0.422018 0.884615
356 GDC 0.422018 0.884615
357 HAX 0.421875 0.804598
358 3AD 0.421687 0.805556
359 9GM 0.421569 0.896104
360 GNP 0.421569 0.896104
361 FA9 0.42069 0.864198
362 TM1 0.420561 0.77381
363 KB1 0.420561 0.698795
364 H6Y 0.42 0.945205
365 2MC 0.419847 0.769231
366 3KK 0.418605 0.804598
367 FYN 0.418605 0.823529
368 S8M 0.417476 0.759494
369 7L1 0.417323 0.795455
370 2VA 0.416667 0.8
371 26A 0.416667 0.763158
372 NHD 0.416667 0.905405
373 QQX 0.41573 0.805195
374 CA6 0.415385 0.729167
375 OXK 0.415385 0.804598
376 COK 0.415385 0.804598
377 SOP 0.415385 0.804598
378 MCD 0.415385 0.804598
379 YE1 0.413534 0.813953
380 RMB 0.413043 0.873239
381 FAI 0.413043 0.916667
382 AS 0.413043 0.833333
383 CO6 0.412214 0.804598
384 1VU 0.412214 0.795455
385 CMC 0.412214 0.804598
386 NMX 0.412214 0.76087
387 SXZ 0.411215 0.710843
388 ANZ 0.410714 0.8
389 SCA 0.410448 0.804598
390 CAJ 0.409091 0.804598
391 SCD 0.409091 0.823529
392 EO7 0.408602 0.788235
393 D3Y 0.407767 0.789474
394 CC5 0.407407 0.816901
395 KH3 0.40708 0.674419
396 A C A C 0.406504 0.848101
397 SLU 0.406504 0.770115
398 G 0.40625 0.906667
399 5GP 0.40625 0.906667
400 A1S 0.406015 0.804598
401 IVC 0.406015 0.813953
402 MLC 0.406015 0.804598
403 3HC 0.406015 0.813953
404 1HE 0.406015 0.786517
405 BCO 0.406015 0.804598
406 GTG 0.405405 0.886076
407 NMN AMP PO4 0.404959 0.87013
408 3D1 0.404762 0.773333
409 3L1 0.404762 0.773333
410 2BA 0.404255 0.915493
411 CMP 0.404255 0.901408
412 VRT 0.40404 0.769231
413 SO8 0.40404 0.789474
414 MCA 0.402985 0.795455
415 COO 0.402985 0.804598
416 CAA 0.402985 0.813953
417 3NZ 0.401869 0.782051
418 G2R 0.401869 0.884615
419 ZZB 0.4 0.77381
420 2FA 0.4 0.813333
421 MC4 0.4 0.76087
422 2CP 0.4 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GU8; Ligand: 796; Similar sites found with APoc: 721
This union binding pocket(no: 1) in the query (biounit: 2gu8.bio1) has 136 residues
No: Leader PDB Ligand Sequence Similarity
1 1RZX ACE VAL LYS GLU SER LEU VAL None
2 5KK4 44E None
3 5C2N NAG None
4 4CQK PIO None
5 4WG0 CHD None
6 5KHD C2E None
7 3PN1 IVH 0.943396
8 5EQY 5RA 1.18694
9 5EXK 5AD 1.20846
10 1ZB6 GST 1.30293
11 4U98 ACP 1.48368
12 3WXL ADP 1.48368
13 5DZ2 212 1.48368
14 3ICS ADP 1.48368
15 3ICT ADP 1.48368
16 5FPE 3TR 1.48368
17 4NS3 NAD 1.48368
18 1HFU NAG NDG 1.78042
19 5VLQ ANP 1.78042
20 5CAD PCA 1.78042
21 1UPF URF 1.78571
22 4C5N ACP 1.81159
23 1TZD ADP 1.81818
24 6AP6 TLF 1.85874
25 1W2D ADP 1.88679
26 1W2D 4IP 1.88679
27 3KCC CMP 1.92308
28 3SHR CMP 2.00669
29 4IRX INS 2.02703
30 3A2Y TS5 2.03046
31 4YVN EBS 2.07715
32 2YW2 ATP 2.07715
33 6C1S EFV 2.07715
34 3K5I ADP 2.07715
35 5H9Y BGC BGC BGC BGC BGC 2.07715
36 2ORO 228 2.07715
37 5Y72 DST 2.08955
38 1OMO NAD 2.17391
39 4CC6 L5Y 2.20126
40 1F7K UMP 2.20588
41 3I6B KDO 2.22222
42 1IOW ADP 2.28758
43 1IOW PHY 2.28758
44 3I0O ADP 2.37389
45 3UDZ ADP 2.37389
46 6FL8 ADP 2.37389
47 6FL8 TIY 2.37389
48 2Q8E OGA 2.37389
49 1MWH GTG 2.37389
50 2OS2 OGA 2.37389
51 2P5B OGA 2.37389
52 2YBP 2HG 2.37389
53 4K37 SAM 2.37389
54 4K38 SAM 2.37389
55 4AR8 IP8 GLY PRO ALA 2.37389
56 4WJT NAG 2.39521
57 6EKZ SNP 2.43902
58 2RHO GDP 2.46154
59 3BWR GAL NGA SIA GAL BGC 2.57353
60 3KYF 5GP 5GP 2.5974
61 4JNJ BTN 2.6087
62 3TM0 ANP 2.6616
63 3TM0 B31 2.6616
64 3ZS7 ATP 2.66667
65 5KJW 53C 2.67062
66 2Z3U CRR 2.67062
67 5L2R MLA 2.67062
68 1VRP ADP 2.67062
69 3ETH ATP 2.67062
70 3OPT AKG 2.67062
71 5FXD H7Y 2.67062
72 1Y42 TYR 2.67062
73 3JQ3 ADP 2.67062
74 4B0T ADP 2.67062
75 1U6R ADP 2.67062
76 2V58 LZJ 2.67062
77 3A5Y KAA 2.67062
78 5FLJ QUE 2.68817
79 3P8N L4T 2.68817
80 2VYN NAD 2.69461
81 5UC1 486 2.7027
82 1ZTH ADP 2.71318
83 1ZP9 ATP 2.71318
84 3RE4 TO1 2.71318
85 1T3D CYS 2.76817
86 1Q7E MET 2.80374
87 1OJZ NAD 2.83019
88 1XDN ATP 2.88809
89 5TVA COA 2.91667
90 5K2M ADP 2.9304
91 2CBZ ATP 2.95359
92 5U9J GER 2.95858
93 3TII ANP 2.96736
94 4RD0 GDP 2.96736
95 3HQP OXL 2.96736
96 5KWW 6YA 2.96736
97 3HQP ATP 2.96736
98 2IRY DGT 2.9703
99 1OIJ AKG 2.99003
100 5TH5 MET 3.04183
101 3I9U DTU 3.04183
102 3KYG 5GP 5GP 3.0837
103 2AQX ATP 3.11419
104 1GT4 UNA 3.14465
105 4D4U FUC GAL NAG 3.1746
106 5TZO 7V7 3.19149
107 4R78 AMP 3.23625
108 5MW8 ATP 3.2641
109 1PK8 ATP 3.2641
110 4UBS DIF 3.2641
111 1JG9 GLC 3.2641
112 1A99 PUT 3.2641
113 5T8U LPA 3.2641
114 1JQN DCO 3.2641
115 2CDC XYS 3.2641
116 3FXU TSU 3.27869
117 1ULE GLA GAL NAG 3.33333
118 4N9I PCG 3.33333
119 1Y3A GDP 3.34347
120 2GQR ADP 3.37553
121 1FQK ALF 3.38462
122 1JG3 ADN 3.40426
123 4ZFL 4NK 3.4188
124 1W8S FBP 3.42205
125 3MBI HSX 3.48432
126 5N5U 7N8 3.50318
127 1AUX AGS 3.53698
128 2ZSC BTN 3.5461
129 4XZ3 ACP 3.56083
130 4XYM A12 3.56083
131 1F9V ADP 3.56083
132 5KR7 6X9 3.56083
133 4PAB THG 3.56083
134 1CKN GTP 3.63636
135 1CKM GTP 3.63636
136 6HDT BTN 3.7594
137 1FS5 TLA 3.7594
138 2HKA C3S 3.84615
139 2QK4 ATP 3.85757
140 3WVR AMP 3.85757
141 2VL1 GLY GLY 3.85757
142 2CFM AMP 3.85757
143 4NOS ITU 3.85757
144 3R1Z ALA DGL 3.85757
145 5AYV NAP 3.8835
146 1NE6 SP1 3.88693
147 4RDL FUC GAL NDG FUC 3.8961
148 4AVB CMP 3.9039
149 4OUJ LBT 3.90879
150 3TDV GDP 3.92157
151 4KU7 PCG 3.92157
152 1KGI T4A 3.93701
153 5C5T AKG 3.94737
154 3OII SAH 3.95257
155 1Y52 BTN 3.96825
156 1QY1 PRZ 4.02299
157 1Y7P RIP 4.03587
158 3WUR O4B 4.09357
159 4QBK 3NZ 4.12371
160 3ZJX BOG 4.15225
161 4OUC 5ID 4.1543
162 4OCJ NDG 4.1543
163 3NKS ACJ 4.1543
164 6G34 5ID 4.1543
165 2Q7D ANP 4.1543
166 1ZGA HMK 4.1543
167 1ELI PYC 4.1543
168 4GCZ FMN 4.1543
169 1IXE COA 4.1543
170 5O3Q CMP 4.16667
171 4O9S 2RY 4.18605
172 4G9N NGA 4.1958
173 3A3B FMN 4.21053
174 3A3B RBF 4.21053
175 1L6O SER LEU LYS LEU MET THR THR VAL 4.21053
176 3NZ1 3NY 4.21456
177 4MOB ADP 4.21687
178 5OCG 9R5 4.2328
179 5C1P ADP 4.24837
180 5C1P DAL DAL 4.24837
181 4RHP PEF 4.25532
182 1IA9 ANP 4.28571
183 4DS0 A2G GAL NAG FUC 4.29448
184 4FE2 AIR 4.31373
185 4FE2 ADP 4.31373
186 1JGS SAL 4.34783
187 4GN8 ASO 4.34783
188 5ICK FEZ 4.36681
189 5SVV FMN 4.37956
190 2PYY GLU 4.38596
191 1GSA ADP 4.43038
192 4ZGP ADP 4.43686
193 2IF8 ADP 4.45104
194 5LXT ACP 4.45104
195 4WOE 3S5 4.45104
196 2OJW ADP 4.45104
197 5V7I 8Z1 4.45104
198 4WOE ADP 4.45104
199 1FWV SGA MAG FUC 4.47761
200 3GD8 GOL 4.4843
201 5F90 GLA GAL BGC 5VQ 4.48718
202 5F90 GLA GAL 4.48718
203 3K56 IS3 4.51128
204 5FUI APY 4.54545
205 4Y24 TD2 4.54545
206 6FA4 D1W 4.62428
207 4DFU QUE 4.65839
208 5C4L 4XR 4.6729
209 5C4L SIS 4.6729
210 3X01 AMP 4.74777
211 1VBH PEP 4.74777
212 4LIT AKG 4.74777
213 5OM2 DXT 4.74777
214 3T4L ZEA 4.81482
215 3SAO DBH 5
216 1UW1 ADP 5
217 5I35 ANP 5.04451
218 2PYW ADP 5.04451
219 3V4S ATP 5.04451
220 3E7S AT2 5.04451
221 1GPM AMP 5.04451
222 3RS8 ALA TRP LEU PHE GLU ALA 5.04451
223 1F52 ADP 5.04451
224 4S15 4D8 5.07812
225 2RDE C2E 5.17928
226 2XG5 EC2 5.20231
227 2XG5 EC5 5.20231
228 4PZ6 GMP 5.34125
229 5W75 SUC 5.34125
230 2XN2 GLA 5.34125
231 5OSW DIU 5.34125
232 1JXN MFU 5.3719
233 1SDW IYT 5.41401
234 2G30 ALA ALA PHE 5.42636
235 5O1I 9GH 5.47945
236 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 5.55556
237 2IO8 ADP 5.63798
238 4UWH JXM 5.63798
239 5NM7 GLY 5.6391
240 3OF1 CMP 5.69106
241 5F6U 5VK 5.73248
242 4AZ3 S35 5.80645
243 4V03 ADP 5.83658
244 4USI ATP 5.84416
245 4NB5 2JT 5.84795
246 3BBD SAH 5.85366
247 3BP1 GUN 5.86207
248 1PVC ILE SER GLU VAL 5.88235
249 6FFK D7Z 5.88235
250 5M6N 7H9 5.9322
251 1C1X HFA 5.93472
252 3TY5 ATP 5.93472
253 2QPU QPU 5.93472
254 1NJJ GET 5.93472
255 2QPU QPS 5.93472
256 1BW9 NAD 5.93472
257 1BW9 PPY 5.93472
258 5Y0T TAT 5.93472
259 1QK3 5GP 6.00858
260 1X92 M7P 6.03015
261 2W5P CL8 6.04027
262 3VPD ANP 6.04982
263 5CIC 51R 6.12245
264 1H5R G1P 6.14334
265 3P7N FMN 6.20155
266 5XG5 A2G 6.2069
267 5HV7 RBL 6.23145
268 5YK1 ANP 6.23145
269 3ORQ ADP 6.23145
270 2FB3 MET 6.23145
271 2FB3 5AD 6.23145
272 2X3J ATP 6.23145
273 1RJW ETF 6.23145
274 4I9B NAD 6.23145
275 4RT1 C2E 6.25
276 3QH2 3NM 6.33484
277 3RGA LSB 6.36042
278 4IPH 1FJ 6.50407
279 5TVI MYR 6.52174
280 4O1P ANP 6.52819
281 2PUL ACP 6.52819
282 5OES ADP 6.52819
283 1LSH PLD 6.52819
284 3DNT ATP 6.52819
285 1EHI ADP 6.52819
286 5JJU AMP 6.52819
287 5J62 FMN 6.52819
288 4OCV ANP 6.59631
289 4X17 SIA SIA 6.61765
290 1W6U NAP 6.62252
291 1TQP ATP 6.73759
292 3AKK ADP 6.76923
293 2YRX AMP 6.82493
294 4OJ8 AKG 6.82493
295 3TTM PUT 6.82493
296 4PU5 ANP 6.84327
297 2D5X L35 6.84932
298 5ZCT ANP 6.86275
299 1VL1 CIT 6.89655
300 3P2H NOO 6.96517
301 3AHW 2AM 7.01754
302 1QKQ MAN 7.04225
303 2PTM CMP 7.07071
304 5L83 ASP TRP GLU ILE VAL 7.14286
305 2QHS OCA 7.173
306 1NU4 MLA 7.2165
307 1S68 AMP 7.22892
308 4K55 H6P 7.25806
309 6EAC ANP 7.4184
310 4LO2 GAL BGC 7.43243
311 3REU ATP 7.48299
312 5J75 6GQ 7.57576
313 4LRJ ANP 7.69231
314 4IX4 ADP 7.71513
315 3B2Q AES 7.71513
316 2ISJ FMN 7.82609
317 1OBD ATP 7.84314
318 4AVV CD 7.84314
319 2NZ5 226 8.01187
320 1W62 PYC 8.01187
321 2QHV OC9 8.09524
322 1UPR 4IP 8.13008
323 4M6T SAM 8.19672
324 5H6S HDH 8.30861
325 1GQG DCD 8.30861
326 3R9V DXC 8.39161
327 2BVE PH5 8.40336
328 5NFB 8VT 8.52273
329 1U29 I3P 8.52713
330 4JLS 3ZE 8.55263
331 5G0H E1Z 8.60534
332 4XMF HSM 8.69565
333 3QXV MTX 8.73016
334 3LF0 ATP 8.77193
335 2QX0 PH2 8.80503
336 6AC9 ANP 8.90208
337 5A4W QCT 8.96226
338 3EB9 FLC 9.02256
339 4Q9N 0WE 9.0604
340 4ZS4 ATP 9.12052
341 1UYY BGC BGC 9.16031
342 2ZL4 ALA ALA ALA ALA 9.18367
343 2Z6C FMN 9.30233
344 3F5A SIA GAL NAG 9.34959
345 2ET1 GLV 9.45274
346 3THR C2F 9.55631
347 5SYM 71Q 9.56522
348 1YXM ADE 9.57096
349 1S9D AFB 9.7561
350 4LO6 SIA GAL 9.79228
351 3CM2 X23 10
352 4R38 RBF 10
353 3CT5 NAG NAG NAG 10.0629
354 5TT6 ATP 10.089
355 3PDT ADP 10.1818
356 3IWD M2T 10.2941
357 3UW5 MAA CHG PRO 0DQ 10.3448
358 2ZL7 FUC GAL NGA 10.5085
359 5IKI A9H 10.6825
360 5E65 5N6 GAL 10.8434
361 1OFU GDP 10.9244
362 3TPV ADE 10.9792
363 3EFS ATP 11.1588
364 3EFS BTN 11.1588
365 6CED EYA 11.215
366 3VPC ADP 11.3475
367 3VPB ADP 11.3475
368 4WUJ FMN 11.5646
369 3HAV ATP 11.7057
370 2J9D ADP 11.7647
371 2GQS C2R 11.8143
372 2GQS ADP 11.8143
373 2BKK ADP 11.8343
374 3Q60 ATP 11.8694
375 5E62 Z3Q GAL 5N6 12.0805
376 2GC0 PAN 12.234
377 3WG3 A2G GAL NAG FUC 12.3596
378 5DKK FMN 12.4138
379 4O4F ATP 12.5
380 4O4F IHP 12.5
381 5B09 4MX