Receptor
PDB id Resolution Class Description Source Keywords
3NPC 2.35 Å EC: 2.7.11.24 CRYSTAL STRUCTURE OF JNK2 COMPLEXED WITH BIRB796 HOMO SAPIENS DFG-OUT PROTEIN KINASE TRANSFERASE ATP BINDING TYPE II KINHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: X-RAY CRYSTAL STRUCTURE OF JNK2 COMPLEXED WITH THE INHIBITOR BIRB796: INSIGHTS INTO THE RATIONAL DESIG DFG-OUT BINDING MAP KINASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 20 5217 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B96 A:365;
B:365;
Valid;
Valid;
none;
none;
submit data
527.657 C31 H37 N5 O3 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E7O 2.14 Å EC: 2.7.11.24 CRYSTAL STRUCTURE OF JNK2 HOMO SAPIENS MAP KINASE INSERT ACTIVATION LOOP INDAZOLE INHIBITOR ATP-KINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINKINASE TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF JNK2 REVEALS CONFORMATIONA FLEXIBILITY IN THE MAP KINASE INSERT AND INDICATES INVOLVEMENT IN THE REGULATION OF CATALYTIC ACTIVITY J.MOL.BIOL. V. 383 885 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
2 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
70% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
2 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
3 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
5 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
6 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
7 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
8 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
9 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
10 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
11 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
12 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
13 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
14 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
15 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
16 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
17 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
18 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
19 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
20 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
21 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
22 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
23 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
24 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
25 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
26 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
27 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
28 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
29 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
30 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
31 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
32 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
33 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
34 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
35 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
36 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
37 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
38 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
39 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
40 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
41 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
50% Homology Family (257)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3GCV Kd = 74 nM SS6 C29 H30 N8 O Cc1cccc(c1....
2 3L8S Kd = 99 nM BFF C20 H24 Br F2 N5 O3 S c1c(cc(c(c....
3 3RIN ic50 = 1.3 nM I2O C23 H24 N2 O2 Cc1ccc(cc1....
4 5N65 - 8OT C20 H18 N4 S c1ccc(cc1)....
5 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
6 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
7 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
8 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
9 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
10 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
11 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
12 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
13 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
14 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
15 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
16 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
17 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
18 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
19 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
20 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
21 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
22 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
23 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
24 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
25 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
26 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
27 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
28 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
29 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
30 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
31 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
32 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
33 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
34 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
35 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
36 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
37 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
38 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
39 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
40 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
41 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
42 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
43 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
44 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
45 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
46 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
47 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
48 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
49 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
50 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
51 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
52 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
53 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
54 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
55 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
56 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
57 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
58 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
59 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
60 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
61 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
62 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
63 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
64 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
65 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
66 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
67 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
68 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
69 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
70 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
71 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
72 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
73 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
74 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
75 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
76 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
77 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
78 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
79 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
80 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
81 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
82 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
83 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
84 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
85 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
86 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
87 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
88 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
89 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
90 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
91 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
92 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
93 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
94 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
95 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
96 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
97 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
98 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
99 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
100 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
101 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
102 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
103 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
104 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
105 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COC1=NC2=N....
106 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
107 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
108 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
109 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
110 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
111 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
112 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
113 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
114 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
115 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
116 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
117 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
118 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
119 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
120 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
121 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
122 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
123 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
124 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
125 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
126 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
127 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
128 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
129 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
130 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
131 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
132 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
133 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
134 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
135 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
136 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
137 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
138 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
139 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
140 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
141 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
142 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
143 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
144 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
145 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
146 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
147 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
148 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
149 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
150 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
151 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
152 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
153 4H3B Kd = 17.2 uM VAL VAL ARG PRO GLY SER LEU ASP LEU PRO n/a n/a
154 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
155 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
156 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
157 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
158 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
159 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
160 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
161 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
162 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
163 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
164 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
165 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
166 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
167 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
168 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
169 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
170 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
171 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
172 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
173 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
174 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
175 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
176 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
177 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
178 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
179 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
180 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
181 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
182 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
183 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
184 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
185 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
186 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
187 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
188 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
189 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
190 4ZSL - 4QZ C17 H17 Cl N6 O C[C@@H](c1....
191 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
192 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
193 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
194 4XP3 - DX4 C5 H5 N5 S c1[nH]c2c(....
195 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
196 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
197 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
198 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
199 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
200 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
201 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
202 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
203 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
204 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
205 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
206 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
207 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
208 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
209 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
210 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
211 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
212 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
213 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
214 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
215 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
216 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
217 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
218 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
219 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
220 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
221 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
222 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
223 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
224 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
225 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
226 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
227 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
228 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
229 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
230 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
231 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
232 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
233 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
234 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
235 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
236 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
237 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
238 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
239 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
240 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
241 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
242 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
243 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
244 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
245 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
246 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
247 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
248 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
249 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
250 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
251 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
252 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
253 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
254 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
255 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
256 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
257 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B96; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B96 1 1
2 R39 0.641509 0.986301
3 437 0.422414 0.746667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E7O; Ligand: 35F; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3e7o.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E7O; Ligand: 35F; Similar sites found: 306
This union binding pocket(no: 2) in the query (biounit: 3e7o.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.0001917 0.46772 None
2 3KYQ DPV 0.0307 0.41127 1.50754
3 1PK8 ATP 0.001167 0.43406 1.66667
4 3CV2 COA 0.03389 0.40809 1.66667
5 1IA9 ANP 0.0006175 0.46491 1.78571
6 1TZD ADP 0.001485 0.48361 1.81818
7 3AKK ADP 0.01034 0.40933 1.84615
8 4U98 ACP 0.006656 0.42515 1.94444
9 1GPM AMP 0.01412 0.41318 1.94444
10 3IX1 NFM 0.04086 0.40454 1.98676
11 5I35 ANP 0.0005413 0.47673 2.22222
12 2CFM AMP 0.001622 0.46844 2.22222
13 1EHI ADP 0.01108 0.40795 2.22222
14 5GZ9 ANP 0.00005244 0.42861 2.29508
15 4K55 H6P 0.0001928 0.53758 2.41935
16 2YRX AMP 0.005941 0.45011 2.5
17 1TV5 N8E 0.0252 0.42874 2.5
18 2ZBA ZBA 0.02488 0.40113 2.5
19 2WBV SIA 0.01169 0.43169 2.6455
20 4DSU BZI 0.01412 0.42734 2.6455
21 5UC9 MYR 0.03561 0.40981 2.65487
22 3VPC ADP 0.002371 0.43114 2.83688
23 4RDL FUC GAL NDG FUC 0.0003536 0.51785 2.92208
24 2YW2 ATP 0.01148 0.40417 3.05556
25 3AJ6 NGA 0.04754 0.40719 3.14685
26 3X01 AMP 0.0004971 0.51007 3.33333
27 3VOT ADP 0.002063 0.46316 3.33333
28 3WVR AMP 0.004336 0.43801 3.33333
29 4R78 AMP 0.003578 0.45596 3.55987
30 4WOE ADP 0.004926 0.45667 3.61111
31 4V3I ASP LEU THR ARG PRO 0.0121 0.43676 3.61111
32 1CKM GTP 0.009802 0.4332 3.63636
33 5V4R MGT 0.006429 0.44756 3.7037
34 2GC0 PAN 0.006901 0.42077 3.7234
35 1DZK PRZ 0.01107 0.41467 3.82166
36 3TII ANP 0.001039 0.47825 3.88889
37 2VQD AP2 0.003958 0.42479 3.88889
38 3KP6 SAL 0.007784 0.43809 3.97351
39 4DFU QUE 0.00869 0.44067 4.03727
40 4OCT AKG 0.02563 0.40753 4.05405
41 5MST FUM 0.03551 0.40392 4.16667
42 1G7S GDP 0.02948 0.40086 4.16667
43 3SJK LYS PRO VAL LEU ARG THR ALA 0.001874 0.48278 4.21053
44 4IAW LIZ 0.02192 0.41494 4.25532
45 2G30 ALA ALA PHE 0.0002498 0.49376 4.26357
46 2QX0 PH2 0.005458 0.45926 4.40252
47 4OCV ANP 0.00883 0.41245 4.44444
48 3I0O ADP 0.001215 0.4748 4.71976
49 1I1E DM2 0.01466 0.42853 4.72222
50 4WOV 3SM 0.0001559 0.5137 4.73186
51 1CBK ROI 0.02238 0.41964 5
52 1VPD TLA 0.02943 0.41244 5.01672
53 3RE4 TO1 0.00009475 0.40383 5.03876
54 3Q60 ATP 0.0001618 0.50153 5.27778
55 3JQ3 ADP 0.03406 0.40118 5.27778
56 3G58 988 0.01166 0.42499 5.83333
57 3ZJX BOG 0.0226 0.42107 5.88235
58 3HAV ATP 0.002325 0.47349 6.02007
59 4OAV ACP 0.000006748 0.56676 6.38889
60 4O1P ANP 0.00001001 0.42944 6.38889
61 2BVE PH5 0.0423 0.41461 6.72269
62 1W2D ADP 0.00253 0.45867 6.79245
63 2Z49 AMG 0.02014 0.4198 6.94444
64 3P2H NOO 0.006477 0.42205 6.96517
65 2BKK ADP 0.01395 0.41709 7.10059
66 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.02603 0.41103 7.37705
67 4ZYB 4SQ 0.04719 0.40114 7.46269
68 4OUC 5ID 0.00001802 0.55313 7.5
69 4GYI ADP 0.0003263 0.49785 7.5
70 2PUL ACP 0.00007448 0.40108 7.5
71 1GT4 UNA 0.01251 0.41214 7.54717
72 5HCN DAO 0.02136 0.41976 7.66284
73 4RW3 TDA 0.006861 0.42797 7.77778
74 5DKK FMN 0.01399 0.40333 8.27586
75 3W5J GDP 0.0218 0.41893 8.33333
76 4PAB THG 0.01572 0.40741 8.88889
77 3TDV GDP 0.009362 0.41462 9.15033
78 5MRH Q9Z 0.03791 0.40242 9.44444
79 4AZT LY2 0.00267 0.45748 10.2778
80 4ZS4 ATP 0.0009485 0.45646 10.7492
81 3SK2 GRI 0.02129 0.42111 11.3636
82 1ZP9 ATP 0.0007376 0.47522 11.6279
83 3VHE 42Q 0.000000008623 0.61906 12.5348
84 5OCA 9QZ 0.0189 0.42192 12.6984
85 2V0U FMN 0.01379 0.40363 13.0137
86 1ECM TSA 0.02547 0.41152 13.7615
87 2X2M X2M 0.00000006849 0.51623 14.3312
88 5KEW 6SB 0.001601 0.48267 14.5833
89 5LXT ACP 0.004427 0.41614 15.3846
90 4G17 0VN 0.000004017 0.43347 15.7576
91 5DMZ ADP 0.00009868 0.50622 15.8333
92 5KO1 6UY 0.000007704 0.56404 16.9611
93 1VJY 460 0.0000002453 0.55304 18.1518
94 1LVG ADP 0.0392 0.40552 18.6869
95 4FL3 ANP 0.00006129 0.42596 19.4444
96 5USZ SKE 0.0002244 0.4562 20.4152
97 2PZI AXX 0.00007016 0.53085 21.1111
98 2H8H H8H 0.000002684 0.57868 21.6667
99 1Y57 MPZ 0.0001342 0.48109 21.6667
100 1TQP ATP 0.004894 0.41127 22.695
101 5LI1 ANP 0.000006562 0.45115 23.1638
102 5VC5 96M 0.000001783 0.50187 23.1834
103 3UIM ANP 0.00001681 0.5418 23.3129
104 4DC2 ADE 0.00000007424 0.41612 23.3333
105 5LI9 ACP 0.000004113 0.5636 23.4286
106 4EUU BX7 0.00001514 0.50722 23.511
107 4I94 ANP 0.0000114 0.41916 23.6667
108 4E93 GUI 0.00003469 0.47306 23.8889
109 3NW7 LGV 0.000001661 0.54156 24.1042
110 4XH0 ADP 0.0000004686 0.67481 24.1667
111 5KMJ 6UF 0.0001627 0.47334 24.3161
112 3C1X CKK 0.00000005797 0.63215 24.4444
113 4P5Z Q7M 0.00000001723 0.60645 24.4444
114 3GNI ATP 0.00009124 0.40747 24.4444
115 1K3A ACP 0.000006291 0.41906 24.7492
116 3PP0 03Q 0.0000002234 0.58133 25.4438
117 1OPK P16 0.000000001527 0.64142 25.5556
118 3VRY B43 0.000001137 0.55816 25.5556
119 4YMJ 4EJ 0.0000001593 0.70072 25.6579
120 5JFS 6K0 0.00000002258 0.60576 25.974
121 4CLI 5P8 0.00000005771 0.59528 25.9939
122 4Y8D 49J 0.000000007378 0.6972 26.1765
123 2OO8 RAJ 0.0000002366 0.60553 26.183
124 4RFM 3P6 0.000003953 0.44014 26.3158
125 5T8O 76Z 0.0000004542 0.59992 26.361
126 4IDT T28 0.0000007686 0.45366 26.4045
127 4OH4 ANP 0.00003244 0.41856 26.4264
128 5LPZ ADP 0.00001915 0.53917 26.506
129 4ASE AV9 0.000000007859 0.63342 26.6289
130 3KRL KRL 0.0000006238 0.58718 27.1642
131 2R5T ANP 0.00002277 0.51909 27.2222
132 4Y93 746 0.00006963 0.48452 27.2222
133 1U59 STU 0.0000007197 0.60513 27.8746
134 5EOB 5QQ 0.00000009882 0.59943 27.8997
135 4F9C 0SX 0.00001297 0.42086 27.9778
136 3V8S 0HD 0.000002019 0.59154 28.0556
137 1JPA ANP 0.000001645 0.62007 28.2051
138 3GQI ACP 0.00001658 0.54208 28.2209
139 4U44 3D9 0.000003526 0.44805 28.3133
140 2PVF ACP 0.00000691 0.56627 28.4431
141 1U5R ATP 0.000005992 0.56253 28.4483
142 2XVD AS6 0.00000102 0.54429 28.4768
143 5HX8 66P 0.00001093 0.51296 28.4768
144 4WNK 453 0.00004548 0.46109 28.6111
145 4OTH DRN 0.000003492 0.55458 28.739
146 5MJA 7O3 0.0000000263 0.49431 28.8525
147 5NKB 8ZT 0.000000007836 0.54859 29.085
148 4K33 ACP 0.00003407 0.41827 29.2308
149 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.000004297 0.40651 29.2398
150 2JDR L20 0.000004297 0.40651 29.2398
151 5HCY 60D 0.00000009882 0.58623 29.3051
152 3H9R TAK 0.000002415 0.6204 29.3939
153 5HVJ ANP 0.0000003529 0.6898 29.5238
154 3DLS ADP 0.000002438 0.43396 29.5522
155 2Y6O 1N1 0.0000002105 0.50561 29.5533
156 3TKI S25 0.000006307 0.52632 29.7214
157 4AG8 AXI 0.00000002381 0.56657 29.7468
158 5TO8 7FM 0.00000001734 0.60827 29.7872
159 2HY0 306 0.0000001103 0.66941 29.8137
160 5TA6 79D 0.00002455 0.49443 29.8883
161 5JKG 6LF 0.000000006244 0.62321 29.9035
162 3TXO 07U 0.0000003399 0.45776 30.0283
163 3RI1 3RH 0.000000881 0.50531 30.0319
164 4X7Q 3YR 0.0000003768 0.61814 30.1282
165 3LXN MI1 0.000003489 0.56058 30.1887
166 4BTK DTQ 0.00005653 0.4112 30.2671
167 4QMN DB8 0.000001938 0.49907 30.3226
168 5LPB ADP 0.000004934 0.41876 30.4054
169 5U6C 7YS 0.00002598 0.43844 30.4762
170 5UR1 YY9 0.00000003419 0.60239 30.5466
171 3G5D 1N1 0.00000001031 0.64 30.7692
172 2J7T 274 0.00006108 0.49658 30.7947
173 3GGF GVD 0.0000003257 0.45702 30.897
174 1BYG STU 0.000001482 0.60554 30.9353
175 4KBA 1QM 0.0000003737 0.56672 31.1178
176 5W4W 9WG 0.0000003207 0.54349 31.1178
177 5AX9 4KT 0.000001358 0.45851 31.1688
178 5CEO 50D 0.00005157 0.40997 31.3333
179 4BKJ STI 0.0000006878 0.50871 31.4286
180 4E1Z 0MX 0.00006457 0.49468 31.6151
181 4AT3 LTI 0.0000001114 0.57634 31.7726
182 4GJ3 0XP 0.0000009798 0.53529 31.7881
183 3PVW QRX 0.00001423 0.50831 32.2222
184 5UKL SIX 0.0002778 0.42463 32.2222
185 4YZN 4K5 0.000001104 0.48337 32.7526
186 1XJD STU 0.0000001794 0.62527 32.7536
187 2OFV 242 0.00000001378 0.57416 32.852
188 4EWH T77 0.000001293 0.54527 33.0909
189 5UIU 8CG 0.00003535 0.46522 33.1269
190 4U0I 0LI 0.000000007174 0.61602 33.3333
191 3EKK GS2 0.000001423 0.49808 33.5505
192 4WB7 ATP 0.0004275 0.41767 33.6111
193 5JGA 6KC 0.000000003564 0.62139 33.6508
194 3BU5 ATP 0.000001569 0.45502 33.6601
195 5VCV 1N1 0.000000302 0.58797 33.7621
196 4NFN 2KC 0.000006455 0.42992 33.9806
197 3BZ3 YAM 0.0000001273 0.45885 34.058
198 3IDB ANP 0.00002692 0.51093 34.2857
199 1RE8 BD2 0.00003141 0.49174 34.2857
200 3FHI ANP 0.00009738 0.43499 34.2857
201 2QCS ANP 0.0000979 0.43495 34.2857
202 4TWP AXI 0.0000000003546 0.68293 34.3173
203 4XLI 1N1 0.00000002162 0.68468 34.3284
204 3SXS PP2 0.0000002542 0.49211 34.3284
205 4A4X JUP 0.000007868 0.47419 34.4086
206 3AQV TAK 0.000005119 0.44233 34.4203
207 4JR7 GNP 0.000004331 0.43614 34.4444
208 4WB6 ATP 0.00009674 0.43494 34.8571
209 3LXK MI1 0.000008511 0.47752 34.8624
210 2HK5 1BM 0.0000001513 0.50465 35.1852
211 3PLS ANP 0.00001012 0.55843 35.2349
212 3KRR DQX 0.0000000195 0.63804 35.2542
213 4CSV STI 0.00000002505 0.64053 35.2727
214 2GU8 796 0.0000005175 0.572 35.6083
215 5DRB 5FJ 0.00004401 0.4176 35.7388
216 5FBN 5WF 0.000005785 0.5055 35.7934
217 4G31 0WH 0.0000000349 0.5765 36.1204
218 3MVH WFE 0.0001188 0.44452 36.5497
219 2A19 ANP 0.000009933 0.58043 36.6197
220 1PHK ATP 0.000006172 0.43823 36.9128
221 4WNP 3RJ 0.00000001306 0.71522 36.9338
222 4YZC STU 0.0000000001875 0.67881 36.9444
223 4N70 2HX 0.00002276 0.49962 37.1951
224 4D2S DYK 0.00000000146 0.5042 37.5
225 3ORK AGS 0.00017 0.46855 37.6206
226 4ITH RCM 0.000002251 0.56289 38.0952
227 4NW6 2NS 0.000003968 0.50808 38.3901
228 3CY2 MB9 0.000002313 0.5565 38.535
229 2RIO ADP 0.000007723 0.42812 38.6111
230 4XV1 904 0.00000005859 0.57831 38.6986
231 4JDI ANP 0.000059 0.41913 38.7283
232 4BHN BH9 0.000002844 0.56452 38.9222
233 2Z7R STU 0.0000002977 0.49136 38.9408
234 2WQN ADP 0.00009869 0.52352 39.0323
235 5HES 032 0.00000005635 0.52188 39.0879
236 3ALN ANP 0.0001401 0.40948 39.1437
237 5H2U 1N1 0.0000006698 0.60658 39.7004
238 3HZT J60 0.0000003316 0.65514 39.7222
239 3FHR P4O 0.00001241 0.54186 39.881
240 3C0G 3AM 0.000006109 0.58324 39.886
241 5DA3 58V 0.0000006203 0.64138 40
242 3IGO ANP 0.0000006035 0.5878 40
243 2WU6 DKI 0.0000009891 0.48863 40
244 4CRL C1I 0.000000001434 0.63851 40.2778
245 3M2W L8I 0.0000007825 0.43948 40.4682
246 4CQE CQE 0.00000002816 0.52755 40.6475
247 3E8N ATP 0.000005959 0.44555 40.7625
248 3E8N VRA 0.000005959 0.44555 40.7625
249 4L3L 5FI 0.00000481 0.49459 40.7895
250 4YLL 4E3 0.000006962 0.4595 40.8333
251 2YAB AMP 0.00004342 0.41738 40.8333
252 3SRV S19 0.000003107 0.43898 41.1552
253 3KN5 ANP 0.000003962 0.41783 41.2308
254 4BFM ANP 0.000004153 0.55721 41.3174
255 5MY8 RXZ 0.00001993 0.45486 41.3889
256 5DBX ANP 0.000002347 0.41871 41.4634
257 3HMO STU 0.00000001083 0.49891 41.5205
258 2V7O DRN 0.0000003065 0.42808 41.6667
259 3QCQ 3Q0 0.00000005683 0.40006 41.6667
260 4F4P 0SB 0.00000003039 0.62522 41.7582
261 5LVP ATP 0.000003419 0.42106 41.8006
262 5IH9 6BF 0.00000001114 0.60956 42.0896
263 4C2V YJA 0.0000001929 0.56718 42.1053
264 2WEL K88 0.000000006698 0.44496 42.2018
265 3SXF BK5 0.000001687 0.50759 42.5
266 3OFM 4B0 0.0000006171 0.44416 42.5714
267 2PVN P63 0.00001691 0.47079 42.6136
268 4FG8 ATP 0.00005334 0.42192 42.8571
269 4C2W ANP 0.0000003277 0.4366 43.0108
270 5X8I SQZ 0.0000002792 0.62417 43.0636
271 4USF 6UI 0.00004039 0.44382 43.0921
272 3SLS ANP 0.00003406 0.43046 43.0921
273 4IJP 1EH 0.0000008963 0.47634 43.2961
274 3PE2 E1B 0.0002212 0.45866 43.3234
275 2F57 23D 0.000001561 0.60446 43.5331
276 5DH3 5BS 0.00001853 0.52835 43.8095
277 4I6H 1C8 0.00008777 0.40695 43.8312
278 5EYK 5U5 0.0000002487 0.5317 43.8406
279 3ZRM ZRM 0.0000001214 0.48855 43.8889
280 2JLD AG1 0.00001225 0.4916 44.1667
281 4NM5 ADP 0.000001792 0.47587 44.1667
282 2VZ6 FEF 0.00002366 0.55418 44.7284
283 4NST ADP 0.000009961 0.42838 44.7293
284 5EFQ ADP 0.000005453 0.43406 44.9568
285 1Q8Y ADP 0.00002243 0.43198 45
286 1Q8Y ADE 0.000003402 0.40671 45
287 3F7Z 34O 0.0000003885 0.47394 45.1429
288 2X4Z X4Z 0.0000008922 0.51864 45.2703
289 5N87 N66 0.00000007293 0.5788 45.3674
290 5LXC 7AA 0.00000005766 0.47388 45.5556
291 2VN9 GVD 0.00000009561 0.44332 45.8472
292 2XK9 XK9 0.004427 0.42699 45.9627
293 5DEY 59T 0.000000005343 0.64847 46.4646
294 5L8L ADP 0.000003288 0.60473 47.0175
295 5G1X ADP 0.00001499 0.55037 47.0175
296 2YAK OSV 0.00000123 0.53626 47.0175
297 5LXM ADP 0.00001116 0.55642 47.3498
298 5A6N U7E 0.00001672 0.43063 47.3498
299 3DAK ANP 0.000005477 0.42095 47.5862
300 2WEI VGG 0.0000001706 0.65091 47.7352
301 4KS7 X4Z 0.00001126 0.52712 47.9452
302 5UOX 8GY 0.000002544 0.56058 47.9705
303 5JZJ AN2 0.000003849 0.43392 48.1481
304 3GC0 AMP 0.000007851 0.57786 48.6322
305 2ZV2 609 0.0000002135 0.66482 48.6577
306 5EW9 5VC 0.00005339 0.52017 49.0775
307 3E5A VX6 0.0000132 0.51429 50
Pocket No.: 3; Query (leader) PDB : 3E7O; Ligand: 35F; Similar sites found: 115
This union binding pocket(no: 3) in the query (biounit: 3e7o.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XRH NIO 0.04823 0.40172 None
2 2XOC ADP 0.01432 0.43455 1.53257
3 4ZBY URA 0.04387 0.40095 1.54639
4 2ATJ BHO 0.02635 0.41703 1.62338
5 2VPQ ANP 0.002145 0.42825 1.66667
6 4J0Q GDP 0.03398 0.40378 1.84758
7 2PYW ADP 0.0002118 0.47978 1.94444
8 3PNA CMP 0.008831 0.4343 1.94805
9 3ZQE DXC 0.007239 0.44729 1.96721
10 1XMY ROL 0.01105 0.42925 2.01005
11 1XM4 PIL 0.01481 0.41459 2.01005
12 2IF8 ADP 0.0006489 0.49923 2.22222
13 1U6R IOM 0.003805 0.44901 2.22222
14 3WY9 GDP 0.02519 0.4106 2.22222
15 1DL2 NAG NAG BMA 0.03966 0.40944 2.22222
16 1I7L ATP 0.0019 0.42716 2.26537
17 1SQ5 ADP 0.02805 0.40079 2.27273
18 3UDZ ADP 0.0003517 0.47449 2.5
19 2VEG PMM 0.03589 0.40253 2.54777
20 3H22 B53 0.01588 0.41695 2.6936
21 2QK4 ATP 0.0009646 0.48408 2.77778
22 4XNV BUR 0.04 0.40665 2.77778
23 4JWH SAH 0.004181 0.41908 2.8754
24 3TY5 ATP 0.004413 0.44511 3.05556
25 1Z03 OCH 0.02587 0.41411 3.05556
26 3TY5 ADP 0.01428 0.41167 3.05556
27 5NBW 8SK 0.02681 0.40177 3.15315
28 1GSA ADP 0.0007038 0.44887 3.16456
29 3T4L ZEA 0.007213 0.41861 3.33333
30 4KYS VIB 0.02579 0.41418 3.33333
31 2ZL7 FUC GAL NGA 0.0149 0.42701 3.38983
32 2XN5 FUN 0.01029 0.42651 3.42857
33 4WVW SLT 0.006374 0.44098 3.47222
34 4OFG PCG 0.009527 0.42408 3.47222
35 5N18 8HZ 0.02254 0.42352 3.66972
36 3IO3 ADP 0.02442 0.40035 3.73563
37 3BOF HCS 0.03564 0.40853 3.88889
38 1Q8A HCS 0.03753 0.40722 3.88889
39 4CC6 L5Y 0.004478 0.44959 4.08805
40 4CS9 AMP 0.03304 0.41537 4.2328
41 3KFF ZBT 0.01999 0.42011 4.32099
42 3KFF XBT 0.01999 0.42011 4.32099
43 5C03 AGS 0.0001426 0.4 4.38596
44 2IO8 ADP 0.007646 0.40184 4.44444
45 2UYN 2KT 0.01437 0.42921 4.65116
46 1T0S BML 0.001892 0.4651 4.84848
47 4GLW 0XT 0.005316 0.44573 4.91803
48 2GQR ADP 0.007556 0.42127 5.06329
49 1Q6O LG6 0.02044 0.40078 5.09259
50 4ME6 ADP 0.0162 0.42469 5.55556
51 3SAO DBH 0.004087 0.46182 5.625
52 3SAO NKN 0.01323 0.42098 5.625
53 3VPD ANP 0.005492 0.41393 5.69395
54 4UWH JXM 0.01512 0.41048 5.83333
55 5MW8 ATP 0.0003595 0.4093 5.83333
56 3KMW ATP 0.0002951 0.48767 5.90406
57 2X1L MET 0.03482 0.40594 6.11111
58 4CYI ATP 0.0002836 0.47871 6.38889
59 1B4N GUA 0.01762 0.4246 6.38889
60 5U9J GER 0.03027 0.40642 6.50888
61 1KTG AMP 0.03316 0.41002 6.52174
62 4EWN 0VR 0.008462 0.41894 6.71937
63 4LH7 1X8 0.0008114 0.49766 6.81115
64 3HYW DCQ 0.01791 0.42711 6.94444
65 2Z48 NGA 0.0329 0.40023 6.94444
66 3VPB ADP 0.001041 0.43468 7.14286
67 1NU4 MLA 0.01085 0.41766 7.2165
68 4FFG LBS 0.01575 0.41019 7.22222
69 2F2G HMH 0.0411 0.4007 7.23982
70 2ET1 GLV 0.002017 0.47662 7.46269
71 4M1U A2G MBG 0.01001 0.43363 7.74411
72 1OT6 HC4 0.02646 0.40205 8
73 1AUX AGS 0.0003286 0.48053 8.03859
74 5JAX 6J7 0.01489 0.40732 8.14815
75 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.001732 0.48273 8.26087
76 1SN0 T44 0.0248 0.40345 8.46154
77 1BHX ASP PHE GLU GLU ILE 0.008166 0.4316 8.57143
78 1YRO UDP 0.02569 0.41146 8.74126
79 3GL0 HXX 0.02436 0.40384 8.88252
80 1OIJ AKG 0.01521 0.42837 8.9701
81 4UEC MGT 0.04801 0.40858 8.97436
82 2V5E SCR 0.002973 0.47495 9
83 3THR C2F 0.01173 0.41223 9.21502
84 1ULE GLA GAL NAG 0.005982 0.44271 9.33333
85 2XEM SSV 0.00693 0.4352 9.33333
86 5U83 ZN8 0.04294 0.40224 9.43396
87 1H8S AIC 0.03715 0.40175 9.52381
88 5A0U CHT 0.03616 0.40236 9.72222
89 3OF1 CMP 0.01583 0.41702 9.7561
90 4LRJ ANP 0.0002598 0.49027 10.0592
91 5F2T PLM 0.007667 0.42097 10.0649
92 3RGA LSB 0.008918 0.41787 10.5556
93 3ALT MLB 0.04536 0.40783 10.828
94 1ZTH ADP 0.0001735 0.51602 11.6279
95 3PDT ADP 0.002209 0.45082 12
96 2P7Q GG6 0.02631 0.41371 12.0301
97 4Q5H ANP 0.00263 0.43886 12.069
98 3EXS 5RP 0.02587 0.40253 13.5747
99 4LI4 AMP 0.02978 0.40679 13.9706
100 3OYW TDG 0.01295 0.43019 14.1791
101 2Y69 CHD 0.009351 0.44416 16.25
102 1UO5 PIH 0.01636 0.41011 17.6471
103 2Z77 NCA 0.04567 0.40079 19.4245
104 3LQV ADE 0.01978 0.4185 20.5128
105 4Y0X ADP 0.00005142 0.40489 25.6
106 2QLU ADE 0.0000009387 0.67154 26.7516
107 2F2U M77 0.0000005856 0.64063 28.0556
108 4UAL 3FV 0.000002758 0.45357 28.0556
109 1UO4 PIH 0.03011 0.42107 29.4118
110 4Y85 499 0.0001295 0.40153 30.1205
111 4M69 ANP 0.000109 0.41707 31.3099
112 2CSN CKI 0.000007575 0.51758 31.6498
113 4PZ6 GMP 0.0008809 0.49387 33.3333
114 1ZY5 ANP 0.0001102 0.50781 35.3135
115 1O9U ADZ 0.0000003301 0.70021 45.4286
Pocket No.: 4; Query (leader) PDB : 3E7O; Ligand: 35F; Similar sites found: 36
This union binding pocket(no: 4) in the query (biounit: 3e7o.bio3) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MT1 AG2 0.03377 0.40903 None
2 3N29 NSD 0.02825 0.41871 1.66667
3 3B6R CRN 0.0004424 0.48377 2.22222
4 1G51 AMP 0.02158 0.42527 2.58621
5 3UDG TMP 0.01227 0.43416 2.65781
6 2YKL NLD 0.01389 0.41718 2.77778
7 1S5O 152 0.03889 0.40644 2.77778
8 4MOB ADP 0.03207 0.41168 3.01205
9 1VJ7 GPX 0.02446 0.40564 3.05556
10 4NZF ARB 0.04521 0.40215 3.05556
11 1XX4 BAM 0.04555 0.40044 3.06513
12 1VKF CIT 0.04286 0.40289 3.19149
13 2OG7 SIN 0.03122 0.4094 3.36134
14 1C3M MAN MAN 0.03587 0.40331 3.40136
15 3SP6 IL2 0.0149 0.40209 3.50877
16 3EF0 ALF 0.01765 0.41912 3.61111
17 3TL1 JRO 0.04743 0.40102 3.77358
18 1NE6 SP1 0.01159 0.41372 4.24028
19 3OCP CMP 0.01523 0.41909 4.31655
20 1N13 AG2 0.02206 0.42202 4.42478
21 1T5C ADP 0.03843 0.41169 4.58453
22 3MI3 LYS 0.04163 0.4041 4.72222
23 3QXV MTX 0.01521 0.40481 4.7619
24 4FGC PQ0 0.0279 0.41444 4.84848
25 2VWA PTY 0.02732 0.40644 4.9505
26 2QL9 CIT 0.02439 0.42033 5.15464
27 1G1T SIA GAL MAG FUC 0.02892 0.41618 5.73248
28 2WKQ FMN 0.01549 0.40131 6.0241
29 3WG3 A2G GAL NAG FUC 0.01456 0.43124 6.17978
30 2JFN GLU 0.03398 0.40124 7.7193
31 1VHZ APR 0.03842 0.41051 8.58586
32 4IF4 BEF 0.02957 0.40115 8.65385
33 3B99 U51 0.0153 0.4151 9.16667
34 1POC GEL 0.006836 0.42097 12.6866
35 4H6B 10X 0.0239 0.40542 12.8205
36 2WOR 2AN 0.001848 0.48309 22
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