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Receptor
PDB id Resolution Class Description Source Keywords
3GC9 2.05 Å EC: 2.7.11.24 THE STRUCTURE OF P38BETA C119S, C162S IN COMPLEX WITH A DIHYDROQUINAZOLINONE INHIBITOR HOMO SAPIENS SERINE/THREONINE KINASE DRUG DESIGN SELECTIVITY ATP-BINDIKINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINKINASE TRANSFERASE
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MAP KINASE P38BE DIFFERENT FEATURES OF THE ATP-BINDING SITE IN P38BE COMPARED WITH P38ALPHA. ACTA CRYSTALLOGR.,SECT.D V. 65 777 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B45 A:365;
B:365;
Valid;
Valid;
none;
none;
submit data
546.891 C28 H27 Cl3 F N3 O CC(C)...
NA A:601;
B:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
ZN B:603;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GC8 2.4 Å EC: 2.7.11.24 THE STRUCTURE OF P38BETA C162S IN COMPLEX WITH A DIHYDROQUIN HOMO SAPIENS SERINE/THRONINE KINASE DRUG DESIGN SELECTIVITY ATP-BINDINKINASE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINKINASE TRANSFERASE
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MAP KINASE P38BE DIFFERENT FEATURES OF THE ATP-BINDING SITE IN P38BE COMPARED WITH P38ALPHA. ACTA CRYSTALLOGR.,SECT.D V. 65 777 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
2 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
70% Homology Family (159)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
32 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
33 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
34 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
35 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
36 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
37 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
38 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
39 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
40 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
41 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
42 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
43 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
44 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
45 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
46 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
47 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
48 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
49 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
50 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
51 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
52 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
53 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
54 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
55 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
56 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
57 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
58 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
59 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
60 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
61 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
62 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
63 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
64 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
65 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
66 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
67 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
68 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
69 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
70 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
71 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
72 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
73 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
74 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
75 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
76 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
77 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
78 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
79 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
80 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
81 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
82 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
83 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
84 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
85 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
86 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
87 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
88 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
89 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
90 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
91 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
92 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
93 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
94 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
95 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
96 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
97 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
98 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
99 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
100 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
101 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
102 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
103 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
104 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
105 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
106 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
107 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
108 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
109 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
110 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
111 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
112 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
113 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
114 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
115 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
116 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
117 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
118 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
119 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
120 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
121 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
122 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
123 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
124 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
125 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
126 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
127 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
128 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
129 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
130 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
131 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
132 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
133 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
134 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
135 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
136 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
137 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
138 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
139 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
140 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
141 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
142 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
143 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
144 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
145 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
146 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
147 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
148 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
149 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
150 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
151 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
152 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
153 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
154 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
155 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
156 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
157 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
158 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
159 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (281)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 4FBX - 0TJ GLY ASP ASP ASP ASP ASP n/a n/a
2 5OUU - AWN C22 H20 Cl N3 c1ccc(cc1)....
3 4RLL - E91 C21 H14 N2 O2 c1ccc2c(c1....
4 5CU4 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
5 4O6E ic50 = 1 nM 2SH C21 H25 Cl F N5 O3 c1cc(c(cc1....
6 5NHJ ic50 < 0.0003 uM 8XE C18 H21 N7 O2 Cn1c(ccn1)....
7 4QYY Kd = 0.05 uM 3G7 C25 H29 Cl N4 O4 CC(=O)c1cc....
8 4I5H Ki < 2 nM G17 C26 H21 F3 N4 O Cc1ccc(cc1....
9 6G93 ic50 = 11 nM EU2 C17 H17 Cl N4 O2 c1cc2c(cc1....
10 4QTE Kd = 0.084 uM 390 C24 H20 Cl2 F N5 O2 Cc1cnc(nc1....
11 4XNE - TT4 C8 H9 N5 c1ccc(cc1)....
12 3QYW - 6PB C11 H8 Br N5 c1cc(cc(c1....
13 5BUE ic50 = 0.003 uM 4V8 C23 H21 N5 O c1ccc(cc1)....
14 6GE0 ic50 = 2.1 nM EVQ C28 H30 Cl N5 O4 C[C@H](c1c....
15 6G9N ic50 = 3 nM ESN C29 H32 Cl N5 O4 Cc1cccc(c1....
16 2Z7L - S91 C20 H19 N5 O3 Cc1cccc(c1....
17 4ZXT - CAQ C6 H6 O2 c1ccc(c(c1....
18 1WZY ic50 = 0.56 uM F29 C21 H17 N7 C=CCn1c2c(....
19 6DMG - EK6 C27 H26 Cl2 F N5 O4 CCOC(=O)CN....
20 5NHH ic50 < 0.00113 uM 8XH C19 H25 N5 O3 COCCN1CCc2....
21 6G9H ic50 = 4 nM ERW C24 H30 Cl N5 O3 CC(C)(C)N(....
22 4N4S - 2H1 C25 H24 N6 O Cc1cc(cc2c....
23 4QP8 ic50 = 0.28 uM 362 C14 H10 N6 c1cc(cnc1)....
24 4QP4 - 36O C11 H15 N5 c1[nH]c2c(....
25 6G9D ic50 = 4.3 nM ER8 C23 H28 Cl N5 O3 CC(C)(C)NC....
26 6GJB ic50 = 0.008 uM F0H C35 H34 Cl F N6 O4 c1cc(c(cc1....
27 6G91 ic50 = 3200 nM EQW C9 H12 Cl N3 O c1c(cnc(n1....
28 6G8X - EQT C7 H6 Cl N3 c1cc2c(c(c....
29 6DCG ic50 = 7 nM G67 C37 H41 N9 O3 S CC(C)Oc1cc....
30 4QP9 ic50 = 0.071 uM 35X C17 H16 N6 CCCn1cc(cn....
31 5BVE ic50 = 0.01 nM 4VG C25 H28 Cl N5 O3 c1cc(cc(c1....
32 5KE0 - 6S9 C20 H18 N6 O Cc1cc(ccn1....
33 6CPW ic50 = 5.6 nM F8V C35 H35 F N8 O2 S CS[C@]1(CC....
34 4XOY - DX4 C5 H5 N5 S c1[nH]c2c(....
35 6G9K - ESK C27 H28 Cl N5 O4 c1ccc(cc1)....
36 3QYZ - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
37 5BVF ic50 = 0.19 nM 4VJ C25 H28 Cl N5 O3 c1cc(cc(c1....
38 6G9M ic50 = 7.9 nM ESW C28 H30 Cl N5 O3 CC(C)(c1cc....
39 4XOZ - 620 C15 H16 N6 O c1ccc(cc1)....
40 5HD7 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
41 4XRJ - 620 C15 H16 N6 O c1ccc(cc1)....
42 2OJJ Ki = 0.002 uM 82A C22 H17 Cl2 F N4 O2 c1cc(cc(c1....
43 4QTA Kd = 0.013 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
44 5NHO ic50 < 0.0003 uM 8XN C20 H25 N7 O2 Cc1cnc(nc1....
45 2OJG Ki = 2.3 uM 19A C16 H16 N4 O CN(C)C(=O)....
46 4XP0 - 42A C8 H5 N3 c1cc2c(c[n....
47 4QP2 Kd = 940 uM 36R C7 H5 Cl N2 O c1cc2c(cc1....
48 5NHF ic50 = 0.0012 uM 8X5 C23 H25 N5 O2 c1ccc(cc1)....
49 5BUJ ic50 = 0.005 uM 4VB C16 H15 N5 O c1cnccc1c2....
50 6G9J ic50 = 4.1 nM ERK C27 H28 Cl N5 O3 C[C@H](c1c....
51 5BUI ic50 = 0.089 uM 4V9 C17 H15 F N4 c1ccnc(c1)....
52 4QP7 ic50 = 5.9 uM 363 C9 H7 N5 c1c[nH]c2c....
53 3ERK ic50 = 18 uM SB4 C18 H19 F N6 c1cc(ccc1c....
54 6GDQ - EVK C21 H22 Cl2 N4 O2 CC(C)Nc1cc....
55 5V60 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
56 1TVO Ki = 0.14 uM FRZ C18 H13 N7 c1ccc(cc1)....
57 6G9A ic50 = 21 nM ESQ C23 H28 Cl N5 O3 c1cc2c(cc1....
58 5BVD ic50 = 0.16 nM 4VF C24 H26 Cl N5 O3 c1cc(cc(c1....
59 4ZZN ic50 = 0.26 uM CQ8 C18 H21 Cl N4 O2 CNC(=O)c1c....
60 3SA0 - NRA C13 H8 O6 c1c(cc2c(c....
61 4ERK ic50 = 27 uM OLO C15 H18 N6 O Cn1cnc2c1n....
62 6GJD ic50 = 0.022 uM F0E C46 H55 N11 O5 c1cnc(nc1)....
63 5U6I - 81Y C19 H22 N4 O2 CC(C)Oc1cc....
64 5NHV ic50 = 0.0028 uM 8QB C16 H19 N5 O2 c1cnc(nc1c....
65 3I5Z Ki = 2 nM Z48 C24 H23 N5 O2 Cc1cnc(nc1....
66 4N0S - DHC C9 H8 O4 c1cc(c(cc1....
67 5NHP ic50 = 0.023 uM 8XK C19 H23 N7 O2 Cn1c(ccn1)....
68 3I60 Ki < 2 nM E86 C24 H22 Cl N5 O2 Cc1cnc(nc1....
69 4XP2 - TT4 C8 H9 N5 c1ccc(cc1)....
70 1PME Ki = 0.76 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
71 5NHL ic50 < 0.0003 uM 8XB C20 H25 N7 O2 Cc1cnc(nc1....
72 5HD4 - 38Z C33 H33 N9 O2 c1cnc(nc1)....
73 6G97 ic50 = 4.2 nM EQZ C20 H23 Cl N4 O3 COCCN1Cc2c....
74 6G92 ic50 = 76000 nM ERZ C10 H13 N5 Cc1cnc(nc1....
75 5K4I ic50 = 3.1 nM 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
76 4FA2 - SB0 C20 H21 F N4 O2 COc1nccc(n....
77 2GHM - LIC C24 H28 Cl N5 O3 C[C@@H](C(....
78 1W84 ic50 = 35 uM L12 C15 H14 N2 c1ccc2c(c1....
79 4EH5 - IRG C17 H16 N4 c1ccc(cc1)....
80 2BAK Kd = 37 nM AQZ C32 H37 N7 O4 Cc1ccc(cc1....
81 3HV6 ic50 = 5500 nM R39 C27 H35 N5 O3 Cc1ccc(cc1....
82 3HP2 - P36 C19 H16 Br N O2 c1ccc(cc1)....
83 1WBO ic50 = 1 mM 2CH C6 H5 Cl O c1ccc(c(c1....
84 4KIQ ic50 = 23 nM 1RA C23 H23 N3 O4 CCOC(=O)n1....
85 3GC7 ic50 = 0.4 nM B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
86 4EH6 - IRG C17 H16 N4 c1ccc(cc1)....
87 5MTX Kd = 17.7 nM FJI C34 H31 F N4 O5 c1ccc(cc1)....
88 2ZB0 Ki = 0.24 uM GK3 C24 H18 N4 O2 Cc1ccc(cc1....
89 2GTM ic50 = 542 nM LID C19 H15 Cl F2 N6 CCn1c2c(cn....
90 5N66 - B96 C31 H37 N5 O3 Cc1ccc(cc1....
91 2YIX Kd = 3.3 nM YIX C19 H23 N5 O S CCNC(=O)NC....
92 3OCG ic50 = 3 nM OCG C21 H18 N6 O3 Cc1ccc(cc1....
93 1BL7 - SB4 C18 H19 F N6 c1cc(ccc1c....
94 3P7C ic50 = 0.022 uM P7C C25 H33 Cl2 N5 O3 S CC(C)(C)c1....
95 5TBE Kd = 4.4 nM 78L C33 H30 F2 N4 O4 S c1cc(sc1)C....
96 4KIP ic50 = 7 nM 1R9 C21 H18 Cl N3 O2 S Cc1ccc(cc1....
97 2EWA - SB2 C21 H16 F N3 O S C[S@](=O)c....
98 2GHL - LIB C23 H26 Cl N5 O3 C[C@@H](C(....
99 1ZZ2 ic50 = 6 uM B11 C24 H26 F N3 O4 S c1ccc(c(c1....
100 3ZSI - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
101 2YIW - YIW C30 H33 N7 O S CC(C)c1nnc....
102 5WJJ ic50 = 5.4 nM AQY C25 H19 F N6 O2 Cc1cc(ccc1....
103 1A9U - SB2 C21 H16 F N3 O S C[S@](=O)c....
104 1M7Q ic50 = 2.6 nM DQO C24 H20 Cl2 F2 N4 O c1cc(c(c(c....
105 5MTY Kd = 1.3 nM HB9 C29 H23 F2 N3 O4 S c1cc(sc1)C....
106 4EH7 - IRG C17 H16 N4 c1ccc(cc1)....
107 1YQJ ic50 = 7.3 nM 6NP C30 H27 N5 c1ccc(cc1)....
108 4EH3 - NAR C15 H12 O5 c1cc(ccc1[....
109 4AA5 ic50 = 6.7 nM NQB C24 H27 N5 O2 Cc1ccc(cc1....
110 1OVE ic50 = 0.74 nM 358 C26 H22 Cl2 F2 N2 O c1cc(c(c(c....
111 3UVP ic50 = 0.035 uM 048 C24 H21 F N2 O2 c1ccc(cc1)....
112 5N67 - 8ON C28 H30 N6 O CC(=O)N1CC....
113 3NNV ic50 = 27 nM 437 C25 H26 N4 O2 CC(C)(C)c1....
114 3CTQ ic50 = 40 nM 337 C30 H34 N6 O5 S Cc1ccc(cc1....
115 3IW7 - IPK C26 H26 N4 O S c1ccc(cc1)....
116 3ITZ ic50 = 1.4 nM P66 C21 H15 Cl F2 N6 O c1cc(c(c(c....
117 2ZB1 Ki = 0.48 uM GK4 C21 H21 N3 O2 Cc1ccc(cc1....
118 3HV5 ic50 = 150 nM R24 C30 H29 N7 O3 Cc1ccc(cc1....
119 1WBW ic50 = 44 uM LI4 C16 H14 N2 O c1ccc2c(c1....
120 3P79 ic50 = 2.3 uM P79 C24 H29 N5 O4 S CC(C)(C)c1....
121 3HV7 ic50 = 90 nM 1AU C24 H25 N5 O CC(C)(C)c1....
122 3GFE ic50 = 3.2 nM P37 C24 H21 F2 N5 O2 Cc1ccc(cc1....
123 3ZYA - 2A8 C21 H18 N2 O c1ccc2c(c1....
124 2RG5 ic50 = 3.1 nM 279 C19 H22 N6 O3 CCNC(=O)c1....
125 3L8X ic50 = 10 nM N4D C20 H18 N6 O Cc1ccc(cc1....
126 3GCS Kd = 56 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
127 3ZS5 - SB2 C21 H16 F N3 O S C[S@](=O)c....
128 3D83 Ki = 4.4 nM GK6 C28 H30 N4 O3 Cc1ccc(cc1....
129 1YW2 ic50 = 141 nM PGJ C22 H18 F N3 O5 CCOC[N@]1C....
130 1W82 ic50 = 196 nM L10 C20 H21 Cl N4 O CC(C)(C)C1....
131 3ZSG - T75 C24 H21 N3 O S CCc1nc(c(s....
132 5TCO Kd = 3.14 nM 79Q C35 H33 F N4 O4 c1ccc(cc1)....
133 4EH8 - IRG C17 H16 N4 c1ccc(cc1)....
134 3GCP Kd = 15 nM SB2 C21 H16 F N3 O S C[S@](=O)c....
135 3HLL Ki = 0.0058 uM I45 C22 H19 Br F2 N2 O3 Cc1ccc(cc1....
136 1ZZL ic50 = 5 nM TZY C18 H15 F N4 O CC(C)c1nnc....
137 2RG6 ic50 = 2.2 nM 287 C25 H26 N6 O3 Cc1ccc(cc1....
138 3MPT ic50 = 0.25 uM 1GK C18 H16 N2 O3 Cc1ccccc1C....
139 1BL6 - SB6 C18 H16 F N3 c1cc(ccc1c....
140 3NNW ic50 = 9 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
141 3GI3 Kd < 1.8 nM B10 C33 H39 N5 O5 S CC(C)(C)c1....
142 3K3J - I46 C14 H9 F2 N3 c1cc(ccc1c....
143 3HEC ic50 = 70 uM STI C29 H31 N7 O Cc1ccc(cc1....
144 1IAN - D13 C21 H16 I N3 O S C[S@@](=O)....
145 3FC1 - 52P C19 H9 Cl2 F2 N3 O S c1cc(c(c(c....
146 3MVM ic50 = 13 nM 39P C22 H23 N7 O3 CCCNC(=O)c....
147 3NNU ic50 = 48 nM EDB C22 H17 Cl2 N5 O2 S c1cc(cc(c1....
148 1W7H ic50 = 1 mM 3IP C12 H12 N2 O c1ccc(cc1)....
149 3U8W ic50 = 1 nM 09J C24 H21 Cl F N5 O2 CCN1C(=O)C....
150 1WBS ic50 = 0.63 uM LI2 C26 H25 F N4 O2 c1cc2c(cc1....
151 4E6C Kd ~ 15 uM 0O8 C25 H53 N O4 P CCCCCCCCCC....
152 5N68 - 8OK C26 H27 N5 O c1ccc(cc1)....
153 1WBV ic50 = 162 uM LI3 C19 H18 F N3 O2 c1cc2c(cc[....
154 4EH2 - IRG C17 H16 N4 c1ccc(cc1)....
155 3HA8 - 5JZ C36 H38 N8 O5 CCOc1nc(nc....
156 3HEG ic50 = 0.057 uM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
157 2ZAZ Ki = 0.4 uM GK1 C20 H15 N3 O2 S Cc1ccc(cc1....
158 3HP5 - I46 C14 H9 F2 N3 c1cc(ccc1c....
159 5ML5 ic50 = 10 nM 1VI C26 H25 F N4 O3 S COc1ccc(c(....
160 4DLI Kd = 2.4 uM IRG C17 H16 N4 c1ccc(cc1)....
161 3P78 ic50 = 0.11 uM P78 C24 H27 N3 O4 S2 CC(C)(C)c1....
162 4EH9 - IRG C17 H16 N4 c1ccc(cc1)....
163 1YWR ic50 = 32 nM LI9 C27 H29 F N6 O C[C@@H](c1....
164 3IW5 Kd = 0.839 uM DF3 C28 H24 F3 N3 O4 S c1ccc2c(c1....
165 3HV3 ic50 = 900 nM R49 C30 H31 N7 O Cc1cccc(c1....
166 4A9Y - RNY C32 H37 N7 O4 Cc1ccc(cc1....
167 3GCU - R48 C29 H30 N8 O Cc1ccc(cc1....
168 1OUY ic50 = 4.3 nM 094 C24 H18 Cl2 F2 N4 O S c1cc(c(c(c....
169 3D7Z Ki = 12 nM GK5 C22 H24 N2 O2 Cc1ccc(cc1....
170 2YIS - YIS C35 H34 Cl N7 O3 S2 CC(C)(C)c1....
171 1OUK ic50 = 0.13 nM 084 C28 H29 F3 N6 C[C@@H](c1....
172 3BV2 Ki = 0.44 nM P38 C33 H32 N8 O3 Cc1ccc(cc1....
173 4R3C - GG5 C14 H10 F N3 c1cc(ccc1c....
174 4L8M ic50 = 0.001 uM F46 C33 H30 F N3 O5 c1ccc(cc1)....
175 4E6A - 0O9 C32 H65 O10 P CCCCCCCCCC....
176 1WBN ic50 = 0.35 uM L09 C20 H22 Cl N5 O2 CC(C)(C)c1....
177 2QD9 ic50 = 13 nM LGF C27 H24 F2 N6 O5 COc1c(cc2c....
178 3HUC Kd = 1030 nM G97 C20 H16 N6 O C=CC(=O)Nc....
179 3HL7 Ki = 0.023 uM I47 C20 H20 Cl N5 O2 c1cc(ccc1c....
180 4EHV - IRG C17 H16 N4 c1ccc(cc1)....
181 2GTN ic50 = 4 nM LIE C20 H16 F3 N5 O CC(C)n1c2c....
182 3HRB ic50 = 21 nM I39 C19 H14 F2 N2 O2 Cc1ccccc1c....
183 3BX5 ic50 = 1.5 nM 304 C17 H22 N4 O2 S CC[C@@H](C....
184 3HVC ic50 = 600 nM GG5 C14 H10 F N3 c1cc(ccc1c....
185 2GFS ic50 = 0.7 uM PQB C19 H18 F N3 O4 c1cc(cc(c1....
186 5N63 - 8OW C21 H17 F N4 c1ccc(cc1)....
187 2NPQ Kd = 3.08 uM BOG C14 H28 O6 CCCCCCCCO[....
188 3IW6 Kd = 3.29 uM PP0 C23 H31 N3 O3 CCn1c(c(c(....
189 3S4Q ic50 = 4 nM NK0 C25 H23 N5 O2 Cc1ccc(cc1....
190 2BAJ Kd = 4 nM 1PP C20 H20 Cl2 N4 O CC(C)(C)c1....
191 3ROC - 29B C14 H10 F N3 c1cc(ccc1c....
192 3NWW ic50 = 7 nM 3NW C24 H34 N8 O S CCNC(=O)NC....
193 1W83 ic50 = 0.065 uM L11 C23 H25 Cl F N3 O3 c1cc(cnc1)....
194 3ZSH - 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
195 3IPH Ki = 0.0000251 mM G11 C21 H23 N3 O2 Cc1ccc(cc1....
196 5MZ3 ic50 = 0.00021 uM 8EN C24 H19 F3 N4 O2 Cc1ccc(cc1....
197 3P7B ic50 = 0.018 uM P7B C25 H28 N4 O3 S CC(C)(C)c1....
198 3GCQ Kd = 342 nM 1BU C29 H30 N8 O Cc1cccc(c1....
199 4F9Y Ki = 184 nM LM3 C21 H18 N4 CN(C)c1cc(....
200 2BAL Kd = 490 nM PQA C21 H21 F N4 O2 c1cc(cc(c1....
201 3HUB Kd = 8.2 nM 469 C27 H30 Cl F N4 O3 C[C@@H]1C[....
202 4F9W Ki = 114 nM LM4 C21 H18 N4 CN(C)c1cc(....
203 3P5K ic50 = 0.076 uM P5K C24 H27 N3 O4 S2 CC(C)(C)c1....
204 2I0H ic50 = 9 nM 222 C27 H19 Cl2 F N4 O3 c1ccc2c(c1....
205 1ZYJ ic50 = 1.5 uM BI5 C19 H16 N2 O2 c1ccc(cc1)....
206 3K3I - JZJ C18 H16 Br N3 c1ccc2c(c1....
207 1WBT ic50 = 0.34 uM WBT C26 H25 F N4 O2 c1cc(cc2c1....
208 1BMK - SB5 C17 H16 F N5 c1cc(ccc1c....
209 3E92 Ki = 10 nM G6A C21 H21 N3 O2 Cc1ccc(cc1....
210 3P7A ic50 = 0.52 uM P7A C23 H27 N3 O3 S2 CC(C)(C)c1....
211 6ANL ic50 = 240 nM T75 C24 H21 N3 O S CCc1nc(c(s....
212 3NNX ic50 = 11 nM EDD C22 H23 Cl2 N5 O2 CC(C)(C)C1....
213 4EH4 - IRG C17 H16 N4 c1ccc(cc1)....
214 1KV1 Kd = 1.16 uM BMU C15 H19 Cl N4 O CC(C)(C)c1....
215 3KF7 ic50 = 40 nM L9G C22 H18 F2 N4 O Cc1ccc(cc1....
216 4KIN ic50 = 4.8 nM 1M8 C22 H19 Cl N2 O2 S Cc1ccc(cc1....
217 4AA4 ic50 = 9 nM QC0 C25 H25 N5 O3 Cc1ccc(cc1....
218 5XYY ic50 = 9.221 uM P0F C15 H12 Cl F N4 O c1cc(cc(c1....
219 3E93 Ki = 1.4 nM 19B C30 H32 N4 O3 Cc1ccc(cc1....
220 4AAC ic50 = 16 nM AAV C24 H24 N6 O3 Cc1ccc(cc1....
221 4AA0 ic50 = 35 nM AA0 C30 H33 N7 O3 Cc1ccc(cc1....
222 1OZ1 ic50 = 6.5 nM FPH C18 H12 F N3 O c1cc2c(c(c....
223 5N64 - 8OH C19 H16 N4 S c1ccc(cc1)....
224 3IW8 Kd = 13.4 uM HIZ C19 H18 Cl F N4 O2 S c1ccc(cc1)....
225 3TTI ic50 = 0.006 uM KBI C21 H23 F3 N6 O2 c1c(cc(c(c....
226 3TTJ ic50 = 0.21 uM JBI C23 H23 F N6 O COc1ccc(cc....
227 1JNK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
228 3KVX ic50 = 0.148 uM FMY C26 H27 F N8 O2 c1cc(ccc1/....
229 4H39 Kd = 0.8 uM PRO LYS ARG PRO THR THR LEU ASN LEU PHE n/a n/a
230 4AWI ic50 = 1 uM AQ2 C21 H25 N3 O4 S2 CC(C)c1cc2....
231 2O0U ic50 = 3.2 uM C0M C27 H28 N4 O2 S c1ccc2c(c1....
232 2P33 ic50 = 57 nM J07 C20 H23 Cl N6 O CCNC(=O)N1....
233 2ZDU - 446 C28 H23 Br N2 O6 COC(=O)C1=....
234 2B1P ic50 = 3 nM AIZ C26 H26 Cl N5 O3 CN(C)CCCC(....
235 2OK1 Ki = 0.55 uM 33A C21 H17 Cl N4 O c1ccc(cc1)....
236 3OXI ic50 = 2.2 uM SYY C12 H11 N O3 S2 COC(=O)c1c....
237 3OY1 ic50 = 0.016 uM 589 C28 H31 N5 O2 c1ccc2cc(c....
238 6EMH ic50 = 833 nM BGE C19 H21 N5 O Cc1c([nH]c....
239 2ZDT - 46C C26 H20 Cl N O4 CCC(=O)C1=....
240 3ELJ - GS7 C22 H21 F N6 O4 S COc1cc(ccc....
241 3FI2 ic50 = 0.025 uM JK1 C26 H25 N5 O5 COc1cc(cc(....
242 4L7F ic50 = 160 nM 1V5 C26 H26 F N5 O2 c1cc(ccc1C....
243 6EQ9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
244 2WAJ ic50 = 0.398 uM SNB C16 H13 Br Cl N O COc1cc2c(c....
245 4QTD ic50 = 1080 nM 38Z C33 H33 N9 O2 c1cnc(nc1)....
246 6EKD ic50 = 184 nM B9K C20 H23 N5 O S Cc1c([nH]c....
247 3G9L Ki = 0.74 uM J67 C25 H19 F N2 O4 c1ccc(cc1)....
248 4Y46 ic50 = 11 nM 4F2 C22 H32 N6 O2 CC(C)NC(=O....
249 1PMN ic50 = 7.1 nM 984 C25 H30 Cl2 N6 CCCn1c(c(n....
250 3FI3 ic50 = 12 nM JK2 C29 H25 F N4 O4 COc1cc(cc(....
251 2O2U ic50 = 4 uM 738 C16 H13 F N2 O S c1ccc(c(c1....
252 4W4V ic50 = 866 nM 3H8 C23 H19 Cl N6 O2 Cc1cc(ccn1....
253 3DA6 - BZ9 C28 H23 N7 O Cc1cc(c2cc....
254 2R9S ic50 = 0.15 uM 255 C24 H24 N4 O2 S CC(C)(C)NS....
255 4Y5H ic50 = 15 nM 519 C20 H30 N6 O2 CC(C)NC(=O....
256 4X21 Kd = 36 nM 3WH C20 H23 I N6 O CCNC(=O)N1....
257 3RTP ic50 = 7 nM 34I C18 H14 N6 O2 S c1ccc2c(c1....
258 3PZE - CFK C12 H11 N3 O2 S c1ccc(cc1)....
259 4Z9L ic50 = 1.6 nM 880 C27 H34 Cl2 N6 CCCn1c(c(n....
260 4WHZ ic50 < 1 nM 3NL C24 H23 Cl N8 O2 c1ccc(c(c1....
261 4W4Y ic50 = 3034 nM 3HQ C24 H22 N6 O2 Cc1ccc(cc1....
262 4W4W ic50 = 6630 nM 3HJ C23 H20 N6 O2 Cc1cc(ccn1....
263 3G90 Ki = 0.44 uM J72 C17 H12 F2 N2 O4 c1cc2c(cc1....
264 1PMV ic50 = 150 nM 537 C14 H8 N2 O c1ccc2c(c1....
265 3GC8 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
266 3GC9 - B45 C28 H27 Cl3 F N3 O CC(C)N1CCC....
267 2PVH Ki = 0.26 uM P19 C17 H14 N6 c1ccc(cc1)....
268 5BYZ ic50 = 0.042 uM 4WE C25 H32 F N7 O Cc1ncc(n1C....
269 4ZSJ ic50 = 2.3 uM 4R0 C13 H17 Cl N6 O Cc1cc(ccc1....
270 4ZSG - 4QX C12 H15 Cl N6 O CC(C)NC(=O....
271 2F9G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
272 2B9F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 5AWM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
274 4EYM - 0RX C21 H20 N4 O3 c1cc(ccc1N....
275 5EKO ic50 = 15785 nM N17 C22 H18 N4 O2 Cc1cn(cn1)....
276 4EYJ - N61 C20 H23 N5 O2 CC(C)(C)c1....
277 1CM8 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
278 4QTB Kd = 0.084 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
279 2ZOQ ic50 = 0.9 uM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
280 3NPC - B96 C31 H37 N5 O3 Cc1ccc(cc1....
281 3E7O ic50 = 120 nM 35F C20 H14 N6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B45; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B45 1 1
2 DQO 0.471154 0.852459
3 358 0.424528 0.770492
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GC8; Ligand: B45; Similar sites found with APoc: 550
This union binding pocket(no: 1) in the query (biounit: 3gc8.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4RT1 C2E None
2 4IAW LIZ 1.06383
3 5F6U 5VK 1.27389
4 4YLZ LAT NAG GAL 1.35135
5 1QKQ MAN 1.40845
6 4CC6 L5Y 1.57233
7 3ORQ ADP 1.62162
8 3BP1 GUN 1.72414
9 3ZJX BOG 1.7301
10 3VPC ADP 1.77305
11 3X01 AMP 1.78117
12 1BG2 ADP 1.84615
13 2PUL ACP 1.89189
14 1Y42 TYR 1.89189
15 4RYV ZEA 1.93548
16 2WBV SIA 2.1164
17 1IA9 ANP 2.14286
18 1GPM AMP 2.16216
19 3NB0 G6P 2.16216
20 4CU1 71S 2.16216
21 2C5A GDC 2.16216
22 2C5A NAD 2.16216
23 4LH7 1X8 2.16718
24 4XMF HSM 2.17391
25 2P7Q GG6 2.25564
26 5ZCT ANP 2.28758
27 2ZL7 FUC GAL NGA 2.37288
28 5I35 ANP 2.43243
29 5YJS SAL 2.43243
30 1PK8 ATP 2.43243
31 4X3R 686 2.43243
32 4AQ4 G3P 2.43243
33 3A16 PXO 2.43243
34 3AKK ADP 2.46154
35 1TZD ADP 2.54545
36 5T7I LAT NAG GAL 2.58065
37 4RDL FUC GAL NDG FUC 2.5974
38 5C1P ADP 2.61438
39 1W2D ADP 2.64151
40 1W2D 4IP 2.64151
41 5VLQ ANP 2.7027
42 2Z3U CRR 2.7027
43 6C1S EFV 2.7027
44 3OF1 CMP 2.7027
45 5KJW 53C 2.7027
46 1EHI ADP 2.7027
47 1Z2P I3S 2.77778
48 1Z2P ACP 2.77778
49 6G34 5ID 2.80112
50 4OUC 5ID 2.80112
51 4D52 GIV 2.85714
52 4D52 GXL 2.85714
53 4D4U FUC NDG GAL FUC 2.85714
54 5NLD LBT 2.8777
55 1AUX AGS 2.89389
56 4ZS4 ATP 2.9316
57 5COU ATP 2.94118
58 6CGD GNP 2.95082
59 6CGD AKN 2.95082
60 6EWZ APC 2.95359
61 2PYW ADP 2.97297
62 2VQD AP2 2.97297
63 1JS8 MAN MAN BMA 2.97297
64 1PIE GLA 2.97297
65 5T63 ALA ALA ALA ALA 2.97297
66 1ZX5 LFR 3
67 3ZXE PGZ 3.00752
68 4M26 AKG 3.02198
69 5J75 6GQ 3.0303
70 3I8T LBT 3.04878
71 2XOC ADP 3.06513
72 2V58 LZJ 3.24324
73 4KYS VIB 3.24324
74 4ARU TLA 3.24324
75 3WO0 ADP 3.24324
76 3WO0 ALA 3.24324
77 5VZ0 ADP 3.24324
78 5I7S NAD 3.26087
79 5I7S E9P 3.26087
80 4S1D 41M 3.27103
81 3PDT ADP 3.27273
82 1OIK AKG 3.32226
83 3UDZ ADP 3.44828
84 1F9V ADP 3.45821
85 2AE2 PTO 3.46154
86 3KYF 5GP 5GP 3.4632
87 5FQ0 FLC 3.50877
88 4WOE ADP 3.51351
89 5L2R MLA 3.51351
90 5XLS URA 3.51351
91 2BMB PMM 3.51351
92 3JU6 ANP 3.51351
93 5GLT BGC GAL NAG GAL 3.52113
94 3OCP CMP 3.59712
95 4GLW 0XT 3.60656
96 4MOB ADP 3.61446
97 6FL8 ADP 3.61702
98 6FL8 TIY 3.61702
99 5HV7 RBL 3.78378
100 4OCJ NDG 3.78378
101 6A5K SAM 3.78378
102 4NFE BEN 3.79747
103 3CM2 X23 3.84615
104 1IOW PHY 3.92157
105 1IOW ADP 3.92157
106 3A76 SPD 3.97727
107 2QK4 ATP 3.9823
108 3W0O ADP 4.01146
109 3W0O HY0 4.01146
110 5YK1 ANP 4.05405
111 4RF7 ARG 4.05405
112 3VOT ADP 4.05405
113 2PNC CLU 4.05405
114 2IF8 ADP 4.05405
115 5KOX RFP 4.05405
116 1EWF PC1 4.05405
117 1GSA ADP 4.11392
118 3KIH GDL 4.12371
119 4JGP PYR 4.14747
120 1KHT AMP 4.16667
121 1IND EOT 4.18605
122 5XWV 8H6 4.23387
123 5XWV NDP 4.23387
124 5MW8 ATP 4.32432
125 5IM3 DTP 4.32432
126 5DZT AMP 4.32432
127 5AE9 OKO 4.32432
128 6EZ6 C5Z 4.32432
129 1XL8 152 4.32432
130 5DNC ASN 4.32432
131 2OVD DAO 4.3956
132 5H9P TD2 4.43038
133 4O4F IHP 4.43548
134 4O4F ATP 4.43548
135 2ET1 GLV 4.47761
136 3OYW TDG 4.47761
137 1SLT NDG GAL 4.47761
138 1Y7P RIP 4.4843
139 3AB4 THR 4.49438
140 6MPT C30 4.54545
141 3TII ANP 4.59459
142 4KWI NAP 4.59459
143 3K5I ADP 4.59459
144 3DRW AMP 4.59459
145 3T4L ZEA 4.81482
146 5X7Q GLC GLC GLC GLC 4.86486
147 5X7Q GLC GLC GLC GLC GLC 4.86486
148 1CKN GTP 4.86486
149 1CKM GTP 4.86486
150 2Z9I GLY ALA THR VAL 4.93827
151 1SBR VIB 5
152 5DYO FLU 5.04587
153 5U98 1KX 5.05415
154 1LSH PLD 5.13514
155 1DZK PRZ 5.13514
156 5W0N UPU 5.13514
157 5GZ9 ANP 5.2459
158 1VKF CIT 5.31915
159 4LRJ ANP 5.32544
160 1UYY BGC BGC 5.34351
161 3VPB ADP 5.35714
162 3Q60 ATP 5.40541
163 2OS2 OGA 5.40541
164 2YBP 2HG 5.40541
165 3TY5 ATP 5.40541
166 3TY5 ADP 5.40541
167 5FWE OGA 5.40541
168 1ZTH ADP 5.42636
169 1ZP9 ATP 5.42636
170 3RE4 TO1 5.42636
171 5KR7 6X9 5.44959
172 1I7L ATP 5.50162
173 1CBK ROI 5.625
174 5K2M ADP 5.66038
175 4CYI ATP 5.67568
176 1S5O 152 5.67568
177 5OLK DTP 5.67568
178 4AZW ATP 5.67568
179 5TDF ADP 5.67568
180 2Q8E OGA 5.68182
181 2P5B OGA 5.68182
182 1SDW IYT 5.73248
183 4NZN ANP 5.75758
184 4NZN 2OU 5.75758
185 5EO8 TFU 5.78778
186 3QH2 3NM 5.88235
187 4LIT AKG 5.94595
188 1A78 TDG 5.97015
189 3PN1 IVH 5.97484
190 2DT9 THR 5.98802
191 3CBC DBS 6.06061
192 2ZHL NAG GAL GAL NAG 6.08108
193 3OPT AKG 6.16622
194 3WG3 A2G GAL NAG FUC 6.17978
195 2G30 ALA ALA PHE 6.20155
196 5EQY 5RA 6.21622
197 4XZ3 ACP 6.21622
198 4WVW SLT 6.25
199 1UW1 ADP 6.25
200 2GQR ADP 6.32911
201 1JBU BEN 6.34921
202 3SHR CMP 6.35452
203 5H9Q TD2 6.45161
204 3VPD ANP 6.48649
205 6E8I PTR 6.50888
206 5TQZ GLC 6.66667
207 4B1L FRU 6.66667
208 3WVR AMP 6.71141
209 5CLO NS8 6.77966
210 3TDV GDP 6.86275
211 3SAO DBH 6.875
212 3SAO NKN 6.875
213 4WW7 AMP 6.95187
214 5C8W PCG 6.99301
215 5LXT ACP 6.99301
216 5LXT GTP 6.99301
217 2KIN ADP 7
218 4OAV ACP 7.02703
219 4O1P ANP 7.02703
220 3I0O ADP 7.02703
221 5TUF TDC 7.02703
222 2RIF AMP 7.0922
223 5OX6 A1Z 7.14286
224 5WKR NAR 7.17489
225 3NV3 GAL NAG MAN 7.24638
226 4K55 H6P 7.25806
227 4XYM A12 7.2973
228 2Y9G LBT 7.33333
229 2Y9G LAT 7.33333
230 4PTN PYR 7.56757
231 5MST FUM 7.56757
232 2IO8 ADP 7.83784
233 3TM0 B31 7.98479
234 3TM0 ANP 7.98479
235 5Y4R C2E 8.27586
236 2BKK ADP 8.28402
237 2TPI ILE VAL 8.29694
238 5D3X 4IP 8.38323
239 6DZN AE3 8.40708
240 1TQP ATP 8.51064
241 43CA NPO 8.84956
242 5VGS 9A4 8.9172
243 2VPQ ANP 8.91892
244 3B6R ADP 8.91892
245 4P25 FUC GAL NAG FUC 8.9404
246 1HFE CYS 8.94309
247 2EV9 SKM 9.12547
248 3KFF ZBT 9.25926
249 3KFF XBT 9.25926
250 1BC5 ACE ASN TRP GLU THR PHE 9.29368
251 4RD0 GDP 9.45946
252 5VNF VAL THR SER VAL VAL 9.45946
253 5G48 1FL 9.45946
254 3WUD GLC GAL 9.55882
255 3HAV ATP 9.699
256 4Y24 TD2 9.74026
257 2RDE C2E 9.96016
258 4GYI ADP 10
259 4R78 AMP 10.0324
260 5M06 ADP 10.5072
261 6DW2 HD4 10.5485
262 2WSB NAD 10.6299
263 1GT4 UNA 10.6918
264 1SU2 ATP 10.6918
265 5V1B 8UY 10.8333
266 6A63 LAT 10.8696
267 5C03 AGS 11.1111
268 4CS9 AMP 11.1111
269 4DFU QUE 11.1801
270 5C4L 4XR 11.215
271 4C5N ACP 11.2319
272 4C5N PXL 11.2319
273 1OS7 AKG 11.3074
274 1ULE GLA GAL NAG 11.3333
275 6AC9 ANP 11.3514
276 1U0J ADP 11.6105
277 5KEW 6SB 11.7021
278 6GNO XDI 11.8519
279 4WOV 3SM 11.9874
280 3OQJ 3CX 12.0623
281 3AD8 PYC 12.1212
282 3AD8 FAD 12.1212
283 3LQV ADE 12.1739
284 2W58 ADP 12.3762
285 4KU7 PCG 12.4183
286 4OCV ANP 12.4324
287 5OES ADP 12.7027
288 2QX0 PH2 13.2075
289 5USZ SKE 13.4948
290 1LNX URI 13.5802
291 4U98 ACP 14.0541
292 4JCA CIT 14.3713
293 4Q5H ANP 14.9425
294 4FL3 ANP 15.4054
295 3KMW ATP 15.4982
296 3ZO7 K6H 15.9574
297 4I94 ANP 16
298 3UIM ANP 16.2577
299 5CKW ANP 16.4865
300 2GC0 PAN 17.0213
301 5DMZ ADP 18.3562
302 5WNL STU 18.4211
303 4B1V LAB 18.75
304 4OTH DRN 19.3548
305 4XH0 ADP 20.5405
306 4PNI KQQ 20.5405
307 4L9I 8PR 20.5405
308 5OCG 9R5 21.164
309 2PZI AXX 21.3514
310 5VC5 96M 21.4533
311 2ZL4 ALA ALA ALA ALA 22.449
312 6FA4 D1W 23.1214
313 2CSN CKI 23.2323
314 6ES0 BW8 23.3438
315 4IX4 ADP 23.4286
316 5W4W 9WG 24.1692
317 4KBA 1QM 24.1692
318 4Y0X ADP 24.3243
319 6GZD LCI 24.8649
320 5OKT 9XK 25.4777
321 4P5Z Q7M 25.7618
322 6BFN DL1 26.0234
323 5T8O 76Z 26.0745
324 6GWR FEW 26.3492
325 3PVW QRX 27.027
326 5UKL SIX 27.027
327 2OO8 RAJ 27.4448
328 4Y8D 49J 27.6471
329 3PP0 03Q 27.8107
330 1OPK P16 28.1081
331 3V8S 0HD 28.1081
332 4CLI 5P8 28.1346
333 2R5T ANP 28.4182
334 5HCY 60D 28.7009
335 5JFS 6K0 28.8961
336 5LPZ ADP 28.9157
337 4E93 GUI 28.9189
338 4UAL 3FV 28.9189
339 3LXN MI1 28.9308
340 4IDT T28 28.9326
341 4Y93 746 29.1892
342 5LI1 ANP 29.3785
343 5UIU 8CG 29.4118
344 4FF8 14S 29.4118
345 3C1X CKK 29.4595
346 5MJA 7O3 29.5082
347 1XJD STU 29.5652
348 4YMJ 4EJ 29.6053
349 4BTK DTQ 29.6736
350 5LI9 ACP 29.7143
351 4F9C 0SX 29.9169
352 5Y80 IRE 30.0319
353 4UXL 5P8 30.1242
354 4E1Z 0MX 30.2405
355 3H9R TAK 30.303
356 4GJ3 0XP 30.4636
357 5U6C 7YS 30.4762
358 5HVJ ANP 30.4762
359 4N70 2HX 30.4878
360 3GNI ATP 30.5405
361 3TKI S25 30.6502
362 2HY0 306 30.7453
363 1JPA ANP 30.7692
364 2XVD AS6 30.7947
365 5HES 032 30.9446
366 3MVH WFE 30.9942
367 3DLS ADP 31.0448
368 5NKB 8ZT 31.0458
369 4X7Q 3YR 31.0897
370 4AT3 LTI 31.1037
371 6C0T EE4 31.1239
372 3ORK AGS 31.1897
373 4OH4 ANP 31.2312
374 3SLS ANP 31.25
375 3VRY B43 31.3514
376 2F2U M77 31.3514
377 3M2W L8I 31.4381
378 3EKK GS2 31.5961
379 4Y85 499 31.6265
380 3BU5 ATP 31.6993
381 1IR3 ANP 31.6993
382 3CY2 MB9 31.8471
383 2QLU ADE 31.8471
384 4QMN DB8 31.9355
385 3TXO 07U 32.0113
386 5LPB ADP 32.0946
387 6F3G CJN 32.2034
388 3NW7 LGV 32.2476
389 2WQN ADP 32.2581
390 4NFN 2KC 32.3625
391 3KRL KRL 32.5373
392 6GIN IR2 32.5581
393 5QIN J2V 32.5949
394 2H8H H8H 32.7027
395 4WNK 453 32.7027
396 4EWH T77 32.7273
397 6BXI ANP 33.033
398 1K3A ACP 33.1104
399 5WO4 B7V 33.1126
400 3E8N VRA 33.1378
401 3E8N ATP 33.1378
402 3FHR P4O 33.3333
403 4WB7 ATP 33.5135
404 3PLS ANP 33.557
405 6CQF F97 33.67
406 2Y6O 1N1 33.677
407 4YZN 4K5 33.7979
408 4G17 0VN 33.9394
409 3SXS PP2 33.9552
410 4U44 3D9 34.0361
411 3LXK MI1 34.2508
412 5VCV 1N1 34.4051
413 6GQM F8H 34.4512
414 4K33 ACP 34.4615
415 5KO1 6UY 34.629
416 4C2W ANP 34.767
417 3AQV TAK 34.7826
418 5EOB 5QQ 34.7962
419 4ASE AV9 34.8442
420 1Y57 MPZ 34.8649
421 6C7Y ADP 34.965
422 3SRV S19 35.0181
423 2X2M X2M 35.0318
424 4EUU BX7 35.1097
425 5N87 N66 35.1351
426 3GQI ACP 35.2761
427 3HMO STU 35.4054
428 5EYK 5U5 35.5072
429 4F4P 0SB 35.5311
430 4FG8 ATP 35.5556
431 2PVF ACP 35.6287
432 3VHE 42Q 35.6546
433 4JR7 GNP 35.6757
434 4DC2 ADE 35.7143
435 5JKG 6LF 36.0129
436 4YZC STU 36.2162
437 2QCS ANP 36.2857
438 4M69 ANP 36.3958
439 4RFM 3P6 36.4662
440 5G1X ADP 36.4912
441 5L8L ADP 36.4912
442 1RE8 BD2 36.5714
443 3IDB ANP 36.5714
444 3FHI ANP 36.5714
445 1VJY 460 36.6337
446 5CEO 50D 36.6667
447 4ITH RCM 36.7347
448 5LXM ADP 36.7491
449 5ODT ADP 36.7491
450 4C2V YJA 36.8421
451 4L3L 5FI 36.8421
452 5UR1 YY9 36.9775
453 3C0G 3AM 37.037
454 2Z7R STU 37.0717
455 5TA6 79D 37.1508
456 5TO8 7FM 37.234
457 3HZT J60 37.2973
458 2RIO ADP 37.2973
459 4BFM ANP 37.4251
460 5FBN 5WF 37.6384
461 1U5R ATP 37.6437
462 3BZ3 YAM 37.6812
463 3RI1 3RH 37.6997
464 1ZY5 ANP 37.9538
465 5AX9 4KT 37.987
466 4TWP AXI 38.0074
467 4NW6 2NS 38.0805
468 3KN5 ANP 38.1538
469 2OFV 242 38.2671
470 3IGO ANP 38.3784
471 2V7O DRN 38.3929
472 5IH9 6BF 38.5075
473 2WU6 DKI 38.6486
474 1U59 STU 38.676
475 3ALN ANP 38.8379
476 4ONA UW1 38.9189
477 4AG8 AXI 38.924
478 4WNP 3RJ 39.0244
479 4U0I 0LI 39.0476
480 2WEL K88 39.1437
481 4I6H 1C8 39.2857
482 6FYL 3NG 39.6694
483 3FC2 IBI 39.7015
484 4A4X JUP 39.7849
485 2YAB AMP 39.8892
486 1PHK ATP 39.9329
487 1Q8Y ADP 40
488 1Q8Y ADE 40
489 4BHN BH9 40.1198
490 5UPK ANP 40.1734
491 5DBX ANP 40.2439
492 5EW9 5VC 40.5904
493 4USF 6UI 40.7895
494 2VZ6 FEF 40.8946
495 4CRL C1I 41.0811
496 5X8I SQZ 41.3295
497 3E5A VX6 41.4179
498 5JGA 6KC 41.5873
499 4NST ADP 41.5954
500 2A19 ANP 41.9014
501 5OMY 9YE 41.9437
502 5EFQ ADP 42.0749
503 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 42.1622
504 2JDR L20 42.1622
505 6G33 5ID 42.1829
506 4WB6 ATP 42.2857
507 5MY8 RXZ 42.4324
508 6FYV 3NG 42.4332
509 5DRB 5FJ 42.6117
510 3G5D 1N1 42.6573
511 1BYG STU 42.8058
512 2VN9 GVD 42.8571
513 2HK5 1BM 42.963
514 2JLD AG1 42.973
515 4NM5 ADP 42.973
516 6A1G 9OL 43.0556
517 3ZRM ZRM 43.1267
518 3GGF GVD 43.1894
519 6CMJ F6J 43.3022
520 2F57 23D 43.5331
521 2GU8 796 43.6202
522 5H2U 1N1 43.8202
523 3RWP ABQ 44.0514
524 5LVP ATP 44.0514
525 2XK9 XK9 44.0994
526 4G31 0WH 44.1472
527 4XV1 904 44.1781
528 6CZ3 FLJ 44.3182
529 4CSV STI 44.3636
530 4IJP 1EH 44.4134
531 6E2O S0L 44.7458
532 3F7Z 34O 45.7143
533 2PVN P63 46.3068
534 4CQE CQE 46.4029
535 5ZTN CUR 46.7568
536 1O9U ADZ 46.8571
537 3DAK ANP 46.8966
538 4KS7 X4Z 46.9178
539 3GC0 AMP 47.1125
540 5JZJ AN2 47.138
541 2J7T 274 47.351
542 5XVG 8FX 47.4403
543 5DEY 59T 47.4747
544 5Y86 HRM 47.5676
545 5DH3 5BS 47.619
546 5A6N U7E 48.0565
547 3PE2 E1B 48.6647
548 2YAK OSV 48.7719
549 2ZV2 609 48.9933
550 2WEI VGG 49.1289
Pocket No.: 2; Query (leader) PDB : 3GC8; Ligand: B45; Similar sites found with APoc: 82
This union binding pocket(no: 2) in the query (biounit: 3gc8.bio2) has 24 residues