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Receptor
PDB id Resolution Class Description Source Keywords
3V8S 2.29 Å EC: 2.7.11.1 HUMAN RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WI INDAZOLE DERIVATIVE (COMPOUND 18) HOMO SAPIENS KINASE DIMERIZATION MYOSIN TRANSFERASE INHIBITOR TRANSFTRANSFERASE INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED AND STRUCTURE-GUIDED DISCOVERY AND OPTIMIZATION OF RHO KINASE INHIBITORS. J.MED.CHEM. V. 55 2474 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0HD A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.65 uM
280.324 C16 H16 N4 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3V8S 2.29 Å EC: 2.7.11.1 HUMAN RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WI INDAZOLE DERIVATIVE (COMPOUND 18) HOMO SAPIENS KINASE DIMERIZATION MYOSIN TRANSFERASE INHIBITOR TRANSFTRANSFERASE INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED AND STRUCTURE-GUIDED DISCOVERY AND OPTIMIZATION OF RHO KINASE INHIBITORS. J.MED.CHEM. V. 55 2474 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
2 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
50% Homology Family (199)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU ic50 = 0.1237 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 ic50 = 0.4476 uM A0T C19 H21 F4 N5 O3 CCNc1c(cnc....
4 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
5 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
6 4JIK ic50 = 0.039 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
7 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
8 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
9 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
10 5OQ6 ic50 = 0.0828 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
11 6FCF ic50 = 0.006 uM D58 C20 H22 N4 O S C[C@@H]1[C....
12 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
13 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
14 5OPB ic50 = 0.0577 uM A1N C21 H25 N5 O2 C[C@@H]1CN....
15 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
16 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
17 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
18 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
19 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
20 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
21 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
22 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
23 5OPV ic50 = 0.1203 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT ic50 = 0.0681 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
25 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
26 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
27 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
28 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
29 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
30 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
31 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
32 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
33 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
34 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
35 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
38 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
39 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
40 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
41 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
42 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
43 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
44 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
45 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
46 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
47 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
48 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
49 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
50 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
51 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
52 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
53 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
54 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
55 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
56 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
57 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
58 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
59 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
60 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
61 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
62 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
63 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
64 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
65 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
66 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
67 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
68 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
70 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
71 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
72 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
73 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
74 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
75 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
76 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
77 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
78 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
79 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
80 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
81 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
82 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
83 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
84 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
85 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
86 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
87 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
88 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
89 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
90 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
92 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
94 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
95 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
96 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
97 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
98 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
99 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
100 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
101 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
102 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
103 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
104 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
105 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
106 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
107 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
108 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
109 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
110 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
111 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
112 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
113 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
115 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
116 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
117 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
118 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
119 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
120 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
121 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
122 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
123 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
124 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
125 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
126 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
127 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
128 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
129 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
130 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
131 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
132 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
133 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
135 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
136 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
137 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
138 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
139 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
140 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
141 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
142 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
143 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
144 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
145 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
146 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
147 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
148 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
149 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
150 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
151 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
152 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
153 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
154 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
155 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
156 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
157 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
158 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
159 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
160 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
161 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
162 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
163 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
164 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
165 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
166 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
167 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
168 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
169 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
170 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
171 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
172 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
173 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
174 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
175 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
176 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
177 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
178 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
179 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
180 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
181 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
182 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
183 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
184 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
185 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
186 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
187 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
188 6C0T ic50 = 43 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
189 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
190 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
191 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
192 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
193 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
194 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
196 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
197 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
198 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
199 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0HD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0HD 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3V8S; Ligand: 0HD; Similar sites found with APoc: 448
This union binding pocket(no: 1) in the query (biounit: 3v8s.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4YEE 4CQ None
2 1ZB6 DIN 1.30293
3 1ZB6 GST 1.30293
4 3WO0 ALA 1.46341
5 3WO0 ADP 1.46341
6 1OBD ATP 1.63399
7 2V58 LZJ 1.70732
8 4U98 ACP 1.70732
9 2QK4 ATP 1.70732
10 3VSV XYS 1.70732
11 5OLK DTP 1.70732
12 6HTO 5AD 1.75
13 6HTO MET 1.75
14 3X01 AMP 1.78117
15 3V4S ADP 1.80879
16 3V4S ATP 1.80879
17 4LH7 1X8 1.85759
18 4RDL FUC GAL NDG FUC 1.94805
19 2IO8 ADP 1.95122
20 1T9D FAD 1.95122
21 3ETH ATP 1.97183
22 4PZ6 GMP 1.98511
23 5EQY 5RA 1.99501
24 2GQR ADP 2.1097
25 1PVN MZP 2.12766
26 3BEO UDP 2.13333
27 3UOY FAD 2.19512
28 3UOY NAP 2.19512
29 1OX5 1PR 2.19512
30 1GPJ CIT 2.22772
31 2PUL ACP 2.267
32 4DDY DN6 2.28137
33 5TT6 ATP 2.28426
34 1KJ8 GAR 2.30179
35 1KJ8 ATP 2.30179
36 1E4E ADP 2.33236
37 5COU ATP 2.35294
38 2QHV OC9 2.38095
39 5VZ0 ADP 2.43902
40 3UG4 AHR 2.43902
41 1F9V ADP 2.59366
42 4ZS4 ATP 2.60586
43 3TII ANP 2.63158
44 4OCV ANP 2.63852
45 1EHI ADP 2.65252
46 2IF8 ADP 2.68293
47 2YRX AMP 2.68293
48 3ZXR P3S 2.68293
49 3ZXR IQ1 2.68293
50 5KJW 53C 2.68293
51 5D63 FUC GLA GLA 2.73038
52 3BP1 GUN 2.75862
53 4KM2 ATR 2.7933
54 4KM2 TOP 2.7933
55 5YW5 ADE 2.7933
56 5I35 ANP 2.79898
57 2ZB3 NDP 2.83286
58 3OCP CMP 2.8777
59 3PDT ADP 2.90909
60 5OES ADP 2.92683
61 4OUJ LBT 2.9316
62 5ZCT ANP 2.94118
63 4UWH JXM 2.99501
64 2DM6 NAP 3.003
65 3CBC DBS 3.0303
66 1ZTH ADP 3.10078
67 1ZP9 ATP 3.10078
68 4MDB RLT 3.11111
69 1CBK ROI 3.125
70 6DW2 HD4 3.13725
71 2CIG 1DG 3.14465
72 1GSA ADP 3.16456
73 2VPQ ANP 3.17073
74 2HGS ADP 3.17073
75 6EOM ALA LYS 3.17073
76 4CCN OGA 3.17073
77 2Q7D ANP 3.17919
78 1JIF CU BLM 3.27869
79 5W75 SUC 3.31633
80 3PAK MAN 3.37838
81 2CFM AMP 3.41463
82 2GMH UQ5 3.41463
83 4FJU GLV 3.4188
84 3W0O HY0 3.4384
85 3W0O ADP 3.4384
86 2XG5 EC5 3.46821
87 2XG5 EC2 3.46821
88 4N14 WR7 3.50318
89 5T96 79J 3.50877
90 3I0O ADP 3.53982
91 4B7X NAP 3.57143
92 5YJS SAL 3.58974
93 4ZOH FAD 3.59712
94 5MRH Q9Z 3.65854
95 4B2Z P5S 3.65854
96 1E1O LYS 3.65854
97 4EIL NDP 3.65854
98 3ORQ ADP 3.71353
99 3K5I ADP 3.72208
100 3K5I AIR 3.72208
101 4WW7 AMP 3.74332
102 1GT4 UNA 3.77358
103 2FB3 MET 3.82353
104 1I7L ATP 3.8835
105 4R78 AMP 3.8835
106 4XYM A12 3.90244
107 4XZ3 ACP 3.90244
108 3VOT ADP 3.90244
109 5DXT 5H5 3.90244
110 5KBE IPH 3.93013
111 3WG3 A2G GAL NAG FUC 3.93258
112 4C5N PXL 3.98551
113 4C5N ACP 3.98551
114 5K8S CMP 4.05405
115 4XTX 590 4.07407
116 3KAL ADP 4.14634
117 2QS8 MET 4.14634
118 1NBU PH2 4.20168
119 1IOW PHY 4.24837
120 1IOW ADP 4.24837
121 1ZX5 LFR 4.33333
122 1ONI BEZ 4.34783
123 4GID 0GH 4.38144
124 1PK8 ATP 4.39024
125 1S68 AMP 4.41767
126 6CGD AKN 4.59016
127 6CGD GNP 4.59016
128 4GLW 0XT 4.59016
129 5YK1 ANP 4.63415
130 1T36 ADP 4.63415
131 4OYA 1VE 4.63415
132 4O9S 2RY 4.65116
133 5ENZ UDP 4.67532
134 4G8R 96P 4.78723
135 4IPH 1FJ 4.87805
136 5H4S RAM 4.92958
137 1P6O HPY 4.96894
138 4OCJ NDG 5.01319
139 4CC6 L5Y 5.03145
140 2Y7P SAL 5.04587
141 1VA6 ADP 5.12195
142 1VA6 P2S 5.12195
143 3PNA CMP 5.19481
144 2R7K AMZ 5.26316
145 2R7K ACP 5.26316
146 6E2B PT7 5.26316
147 3TM0 B31 5.32319
148 3TM0 ANP 5.32319
149 4CYI ATP 5.36585
150 5VLQ ANP 5.36585
151 4YZ5 SLT 5.36585
152 3WVR AMP 5.36913
153 6CI9 NAP 5.40541
154 5IM3 DTP 5.60976
155 5HP8 PYR 5.64516
156 3HAV ATP 5.68562
157 4NZN ANP 5.75758
158 4NZN 2OU 5.75758
159 1AUX AGS 5.78778
160 1TZD ADP 5.81818
161 2PYW ADP 5.85366
162 1M0W ANP 5.85366
163 1NHX FTB 5.85366
164 4DFU QUE 5.90062
165 2GQS ADP 5.90717
166 2GQS C2R 5.90717
167 5C4L 4XR 5.919
168 5C4L SIS 5.919
169 5N1X 8HH 5.9322
170 4XMF HSM 5.97826
171 4O4F IHP 6.04839
172 4O4F ATP 6.04839
173 3VPD ANP 6.04982
174 2O4N TPV 6.06061
175 4M8X KGQ 6.06061
176 2P3B 3TL 6.06061
177 1IDA 0PO 6.06061
178 6FL8 ADP 6.09756
179 6FL8 TIY 6.09756
180 1Z2P ACP 6.17284
181 1Z2P I3S 6.17284
182 5DZT AMP 6.34146
183 3VPC ADP 6.38298
184 1W2D ADP 6.41509
185 1W2D 4IP 6.41509
186 3HRD FAD 6.41892
187 5TDF ADP 6.48148
188 5D9G GLU ASN LEU TYR PHE GLN 6.50407
189 1LVG ADP 6.56566
190 4O1P ANP 6.58537
191 5MW8 ATP 6.58537
192 3UDZ ADP 6.58537
193 2Z49 AMG 6.58537
194 2Z48 A2G 6.58537
195 5MW4 5JU 6.58683
196 2ZL7 FUC GAL NGA 6.77966
197 1JG3 ADN 6.80851
198 2BMB PMM 6.82927
199 1REQ DCA 6.82927
200 3TDV GDP 6.86275
201 4R3U 3KK 6.96203
202 4R3U 3HC 6.96203
203 4FE2 ADP 7.05882
204 4FE2 AIR 7.05882
205 5WL1 CUY 7.07071
206 5WL1 D3D 7.07071
207 3HUJ AGH 7.07071
208 4IX4 ADP 7.14286
209 5C1P ADP 7.18954
210 5C1P DAL DAL 7.18954
211 4GYI ADP 7.30479
212 4PU5 ANP 7.31707
213 1TQP ATP 7.44681
214 4OAV ACP 7.56098
215 3DNT ATP 7.56098
216 6EZ6 C5Z 7.56098
217 5Y4R C2E 7.58621
218 2AQX ATP 7.61246
219 2E2R 2OH 7.78689
220 4RF7 ARG 7.80488
221 3R51 MMA 7.80488
222 3NZ1 3NY 8.04598
223 4MV1 ADP 8.04878
224 3AB4 THR 8.42697
225 2VQD AP2 8.53659
226 4M7V NAP 8.57143
227 4M7V RAR 8.57143
228 1PJ6 FOL 8.78049
229 3PN1 IVH 8.80503
230 4D04 FAD 9.26829
231 4D04 NAP 9.26829
232 6E8I PTR 9.46746
233 4NFE BEN 9.70464
234 3SIG AR6 9.74729
235 5FS0 5JC 9.95261
236 1KC7 PPR 10
237 3HGM ATP 10.2041
238 2YW2 ATP 10.2439
239 4AZW ATP 10.2439
240 3ZJX BOG 10.3806
241 5Z46 8XL 10.6796
242 5K2M ADP 11.3553
243 3A76 SPD 11.3636
244 5CKW ANP 11.4634
245 4CL6 7SB 11.6959
246 2XOC ADP 12.2605
247 5N17 8FK 12.3188
248 5OCG 9R5 12.6984
249 2BKK ADP 13.0178
250 3LQV ADE 13.0435
251 5HWV MBN 13.0769
252 6FA4 D1W 14.4509
253 1IA9 ANP 14.6429
254 2QLU ADE 14.6497
255 1FFU FAD 14.7239
256 4CS9 AMP 14.8148
257 5JKG 6LF 16.0772
258 5C03 AGS 16.6667
259 3VHE 42Q 16.7131
260 4XH0 ADP 17.6179
261 1U72 NDP 17.7419
262 1U72 MTX 17.7419
263 4FL3 ANP 17.8049
264 4WOV 3SM 17.9811
265 5MY8 RXZ 18.2768
266 4KU7 PCG 19.6078
267 4KBA 1QM 20.2417
268 5LXT ACP 20.2797
269 1VBH PEP 20.9756
270 5OKT 9XK 21.3376
271 5VC5 96M 22.1453
272 2H8H H8H 22.439
273 1Y57 MPZ 22.439
274 5CEO 50D 22.6667
275 4B1L FRU 23.6364
276 3VRY B43 23.6585
277 2CSN CKI 23.9057
278 3TTI KBI 24.1463
279 4YZC STU 24.1975
280 4Y93 746 24.6341
281 4EWH T77 24.7273
282 2WU6 DKI 24.9344
283 1VJY 460 25.0825
284 3GNI ATP 25.1928
285 6FYL 3NG 25.6198
286 4WHZ 3NL 25.7143
287 2QX0 PH2 25.7862
288 3KMW ATP 25.8303
289 5AWM ANP 25.8883
290 4E93 GUI 25.9947
291 1OUK 084 26.5027
292 5GZ9 ANP 26.5574
293 5Y86 HRM 26.5854
294 5EKO N17 26.6846
295 4LOO SB4 26.8698
296 5ZTN CUR 27.0732
297 3C1X CKK 27.0777
298 4IZY 1J2 27.1003
299 3KRL KRL 27.1642
300 4UX9 ANP 27.1978
301 3PTG 932 27.2727
302 4H3P ANP 27.3171
303 5WNL STU 27.4854
304 2JLD AG1 27.561
305 5BVE 4VG 27.8049
306 3H9R TAK 27.8788
307 3GQI ACP 27.9141
308 4P5Z Q7M 27.9778
309 3E7O 35F 28.0556
310 1CM8 ANP 28.0654
311 5T8O 76Z 28.0802
312 4IDT T28 28.0899
313 3GC8 B45 28.1081
314 4U0I 0LI 28.254
315 3VPB ADP 28.5714
316 4NST ADP 28.7749
317 6FYV 3NG 28.7834
318 3UIM ANP 28.8344
319 2B9F ADP 28.8952
320 3PP0 03Q 28.9941
321 3GC0 AMP 29.1793
322 5UR1 YY9 29.2605
323 6A1G 9OL 29.4444
324 2B9I ADP 29.4618
325 2B9J ADP 29.4618
326 2B9H ADP 29.4618
327 1OPK P16 29.5122
328 5HCY 60D 29.6073
329 4BTK DTQ 29.6736
330 4NM5 ADP 29.7082
331 5X8I SQZ 29.7688
332 2PVF ACP 29.9401
333 4ASE AV9 30.0283
334 5LPZ ADP 30.1205
335 4UXL 5P8 30.1242
336 4K33 ACP 30.1538
337 5QIN J2V 30.3797
338 6G33 5ID 30.3835
339 3HZT J60 30.4878
340 5EFQ ADP 30.5476
341 3NW7 LGV 30.6189
342 3ZRM ZRM 30.7278
343 5KO1 6UY 30.7421
344 6GWR FEW 30.7937
345 4CLI 5P8 30.8869
346 6GIN IR2 30.897
347 4H3Q ANP 30.9392
348 6GQM F8H 31.0976
349 3LXK MI1 31.1927
350 2X2M X2M 31.2102
351 2G30 ALA ALA PHE 31.25
352 5NKB 8ZT 31.3725
353 3E8N VRA 31.3783
354 3E8N ATP 31.3783
355 3LXN MI1 31.4465
356 5WO4 B7V 31.457
357 5MJA 7O3 31.4754
358 4YMJ 4EJ 31.5789
359 3EKK GS2 31.5961
360 3RI1 3RH 31.6294
361 5EOB 5QQ 31.6614
362 1IR3 ANP 31.6993
363 3BU5 ATP 31.6993
364 2XVD AS6 31.7881
365 1U59 STU 32.0557
366 4QTB 38Z 32.1053
367 5JFS 6K0 32.1429
368 3G5D 1N1 32.1678
369 3IGO ANP 32.1951
370 4ONA UW1 32.1951
371 4BHN BH9 32.3353
372 1JPA ANP 32.3718
373 1K3A ACP 32.4415
374 4AT3 LTI 32.4415
375 2OO8 RAJ 32.4921
376 3F7Z 34O 32.5714
377 1O9U ADZ 32.5714
378 5LPB ADP 32.7703
379 1UNH IXM 32.8767
380 3O0G 3O0 32.8767
381 5TO8 7FM 32.9787
382 2Y6O 1N1 32.9897
383 4CSV STI 33.0909
384 4AU8 Z3R 33.1081
385 4GJ3 0XP 33.1126
386 6C7Y ADP 33.2168
387 4Q5H ANP 33.3333
388 4AG8 AXI 33.5443
389 4AUA 4AU 33.5505
390 3PLS ANP 33.557
391 3SRV S19 33.574
392 5U6C 7YS 33.6508
393 3BZ3 YAM 33.6957
394 4Y85 499 33.7349
395 6ES0 BW8 33.7539
396 4F4P 0SB 34.0659
397 2OFV 242 34.296
398 5HES 032 34.5277
399 5USZ SKE 34.6021
400 4CFU 2WC 34.9835
401 6GUE FB8 35.0993
402 4BCM T7Z 35.2159
403 4BCQ TJF 35.2159
404 2BPM 529 35.2751
405 4BCN T9N 35.3333
406 5H2U 1N1 35.5805
407 1BYG STU 35.6115
408 5LMK 6ZK 35.6902
409 4RFM 3P6 35.7143
410 4TWP AXI 35.7934
411 2A19 ANP 35.9155
412 2HK5 1BM 35.9259
413 6E2O S0L 35.9322
414 6CZ3 FLJ 35.9848
415 5JGA 6KC 36.5079
416 3HMO STU 36.5497
417 5FBN 5WF 36.9004
418 5HQ0 LZ9 37.0861
419 6GU6 1QK 37.0861
420 5TA6 79D 37.9888
421 4CRL C1I 38.9163
422 4L9I 8PR 39.0244
423 4PNI KQQ 39.0244
424 4QMN DB8 39.3548
425 5N87 N66 39.9361
426 3SLS ANP 40.1316
427 2VZ6 FEF 40.5751
428 3FC2 IBI 40.597
429 3SXS PP2 41.0448
430 3ALN ANP 41.2844
431 4FG8 ATP 42.2222
432 2V7O DRN 42.8571
433 2F57 23D 43.2177
434 4WNK 453 43.4146
435 2WEL K88 43.4251
436 4E1Z 0MX 44.3299
437 1ZY5 ANP 44.5545
438 4I6H 1C8 44.8052
439 3PVW QRX 45.122
440 5UKL SIX 45.122
441 2WEI VGG 46.3415
442 4WB7 ATP 46.4198
443 4DC2 ADE 46.7172
444 5EH0 5NW 46.8992
445 2VN9 GVD 47.1761
446 1PHK ATP 47.9866
447 2ZV2 609 49.6644
448 6CMJ F6J 49.8442
Pocket No.: 2; Query (leader) PDB : 3V8S; Ligand: 0HD; Similar sites found with APoc: 76
This union binding pocket(no: 2) in the query (biounit: 3v8s.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2XGT NSS 1.70732
2 1F52 ADP 1.70732
3 5W1E PHB 1.70732
4 3IES M24 1.95122
5 2QHS OCA 2.1097
6 3GDN MXN 2.19512
7 3OV6 MK0 2.267
8 6BU0 IHP 2.29008
9 2VDJ HSE 2.32558
10 1GPM AMP 2.43902
11 3BLI PYR 2.67062
12 5G48 1FL 2.6738
13 1U1J MET 2.68293
14 1KDK DHT 2.82486
15 1VRP ADP 2.88714
16 5XDT MB3 2.92208
17 1ZDQ MSM 2.97619
18 4NS0 PIO 3.00752
19 1RZX ACE VAL LYS GLU SER LEU VAL 3.06122
20 2XZ9 PYR 3.08642
21 2VDF OCT 3.16206
22 5BRP PNG 3.17073
23 2ET1 GLV 3.48259
24 1SDW IYT 3.50318
25 5GLT BGC GAL NAG GAL 3.52113
26 2AG4 LP3 3.65854
27 2AG4 OLA 3.65854
28 6GNO XDI 3.7037
29 5ML3 DL3 4.02685
30 4K39 SAM 4.32432
31 5IXH OTP 4.34783
32 1OLS TDP 4.38596
33 2BS5 BGC GAL FUC 4.44444
34 2DTX BMA 4.54545
35 3ZW2 NAG GAL FUC 4.5977
36 4XFR CIT 4.63415
37 3MTX PGT 4.63576
38 5A5W GUO 4.74308
39 4LO2 GAL BGC 4.7619
40 5Y72 DST 4.77612
41 4WVW SLT 4.86111
42 3B1J NAD 5.01475
43 3G08 FEE 5.05051
44 3DGY 2GP 5.15464
45 4RYV ZEA 5.16129
46 3TTM PUT 5.49133
47 3E9I XAH 5.60976
48 5EJL C2E 6.04839
49 4GGZ BTN 6.08696
50 5DYO FLU 6.13208
51 6C1S EFV 6.34146
52 1UPR 4IP 6.50407
53 5HZ9 5M8 6.66667
54 3LVW GSH 6.82927
55 5H9P TD2 6.96203
56 5C9J STE 7.07071
57 4YRI 4JH 7.07317
58 3SAO DBH 7.5
59 5IXG OTP 7.69231
60 2Z3U CRR 8.53659
61 1PVC ILE SER GLU VAL 8.82353
62 4X3R 686 9.02439
63 6MJ7 ARG 9.09091
64 1MDC PLM 9.09091
65 1ULE GLA GAL NAG 9.33333
66 4Y24 TD2 9.74026
67 1XVB BHL BHL 10.7317
68 1XVB BHL 10.7317
69 4AZ3 S35 11.6667
70 5CIC 51R 12.9252
71 4X6F 3XU 13.1673
72 4WOE ADP 13.9024
73 2DXU BT5 14.8936
74 3OYW TDG 15.6716
75 3O5N BR0 16.0714
76 3CF6 SP1 19.1617
Pocket No.: 3; Query (leader) PDB : 3V8S; Ligand: 0HD; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 3v8s.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 3FSY SCA 1.80723
3 3G5N PB2 2.68293
4 5VKI THR NGA GAL NAG 3.125
5 5EO8 TFU 3.21543
6 2FB3 GTP 3.82353
7 5F6U 5VK 5.09554
8 2UYN 2KT 5.42636
9 1SWG BTN 5.46875
10 3SCH TB6 7.57576
11 1AOE GW3 7.8125
12 1AOE NDP 7.8125
13 1S9D AFB 7.92683
14 4JNJ BTN 11.3043
15 4R38 RBF 11.4286
16 1WPY BTN 14.8936
Pocket No.: 4; Query (leader) PDB : 3V8S; Ligand: 0HD; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 3v8s.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4AUT FAD 2.43902
2 5MBX SP5 2.92683
3 5MBX FAD 2.92683
4 4Q5M ROC 2.95567
5 2GMH FAD 3.41463
6 4ZGP ADP 4.09556
7 1M26 GAL A2G 4.51128
8 4QYS PLP SEP 5.42986
9 5KBF CMP 6.31229
10 2CBT TH2 8.03571
11 5T2Z 017 8.08081
12 3KIF GDL 23.5849
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