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Receptor
PDB id Resolution Class Description Source Keywords
3TKU 2.15 Å EC: 2.7.11.1 MRCK BETA IN COMPLEX WITH FASUDIL HOMO SAPIENS PROTEIN KINASE SERINE THREONINE KINASE MRCK MRCK BETA CDPROTEIN KINASE BETA FASUDIL TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: CO-CRYSTAL STRUCTURES OF INHIBITORS WITH MRCK, A KE REGULATOR OF TUMOR CELL INVASION PLOS ONE V. 6 24825 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:420;
B:420;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
M77 A:418;
A:419;
B:418;
B:419;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 1.92 uM
291.369 C14 H17 N3 O2 S c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UAL 1.71 Å EC: 2.7.11.1 MRCK BETA IN COMPLEX WITH BDP00005290 HOMO SAPIENS MYOTONIC DYSTROPHY KINASE-RELATED CDC42-BINDING KINASE METACELL INVASION TRANSFERASE
Ref.: A NOVEL SMALL-MOLECULE MRCK INHIBITOR BLOCKS CANCER INVASION. CELL COMMUN. SIGNAL V. 12 54 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 5OTE - AQE C19 H23 N5 S c1cnc2c(c1....
2 4UAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4UAL Ki = 4 nM 3FV C17 H18 Cl N7 O c1ccnc(c1)....
4 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
5 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 5OTE - AQE C19 H23 N5 S c1cnc2c(c1....
2 4UAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4UAL Ki = 4 nM 3FV C17 H18 Cl N7 O c1ccnc(c1)....
4 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
5 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
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: M77; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 M77 1 1
2 HFS 0.540541 0.884058
3 6G1 0.538462 0.818182
4 IQP 0.513158 0.863636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UAL; Ligand: 3FV; Similar sites found with APoc: 407
This union binding pocket(no: 1) in the query (biounit: 4ual.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6E8I PTR None
2 5VLQ ANP 1.18845
3 3WO0 ADP 1.19332
4 3WO0 ALA 1.19332
5 2YW2 ATP 1.19332
6 2YRX AMP 1.19332
7 3K5I AIR 1.24069
8 3K5I ADP 1.24069
9 3WVR AMP 1.43198
10 4G2R H1L 1.43198
11 2PUL ACP 1.51134
12 1I7L ATP 1.61812
13 4U98 ACP 1.67064
14 5FAW CHT 1.67064
15 4LH7 1X8 1.85759
16 3UDZ ADP 1.90931
17 6FL8 ADP 1.90931
18 6FL8 TIY 1.90931
19 6CZY PMP 1.9337
20 3TY5 ATP 1.93705
21 3TY5 ADP 1.93705
22 4GLW 0XT 1.96721
23 3TTN SPD 2.05882
24 2WKQ FMN 2.10843
25 1CKM GTP 2.12121
26 1CKN GTP 2.12121
27 1EHI ADP 2.12202
28 2WT9 NIO 2.12766
29 5TEF GTG 2.14797
30 3HQP OXL 2.14797
31 1Z2P ACP 2.16049
32 1Z2P I3S 2.16049
33 5IGI GMP 2.32558
34 5IGI ZIT 2.32558
35 3V4S ADP 2.32558
36 3V4S ATP 2.32558
37 1E4E ADP 2.33236
38 4OCJ NDG 2.37467
39 5OLK DTP 2.38663
40 4NZN ANP 2.42424
41 4NZN 2OU 2.42424
42 3PIJ FRU 2.47148
43 2IF8 ADP 2.47934
44 4PZ6 GMP 2.48139
45 1II5 GLU 2.57511
46 3TTM PUT 2.60116
47 1A99 PUT 2.61628
48 4UWH JXM 2.6253
49 5DZT AMP 2.6253
50 2QF7 AGS 2.6253
51 5IM3 DTP 2.6253
52 3KJS NAP 2.6253
53 4OCV ANP 2.63852
54 5AVF TAU 2.72374
55 5YW5 ADE 2.7933
56 4NBU NAI 2.8
57 5VZ0 ADP 2.86396
58 3UG4 AHR 2.86396
59 6ARJ SAH 2.86533
60 6ARJ BW4 2.86533
61 3SJU NDP 2.86738
62 2VQD AP2 3.01724
63 2ZCQ B65 3.07167
64 2PYW ADP 3.10263
65 5AE9 OKO 3.10263
66 3KAL ADP 3.10263
67 2BMB PMM 3.10263
68 2HGS ADP 3.10263
69 5AEW BNL 3.10263
70 6EZ6 C5Z 3.10263
71 1GSA ADP 3.16456
72 4JGP PYR 3.22581
73 5EQY 5RA 3.2419
74 4ZS4 ATP 3.25733
75 5ZCT ANP 3.26797
76 1KJ8 ATP 3.32481
77 1KJ8 GAR 3.32481
78 2V58 LZJ 3.34129
79 4MV1 ADP 3.34129
80 5DKK FMN 3.44828
81 3PN1 IVH 3.45912
82 5KBE IPH 3.49345
83 5JIB OIA 3.56083
84 5MW8 ATP 3.57995
85 1RQH PYR 3.57995
86 6A5K SAM 3.57995
87 4AVB CMP 3.6036
88 4O4F ATP 3.62903
89 4O4F IHP 3.62903
90 3ORQ ADP 3.71353
91 2CDO GAL AAL GAL AAL GAL AAL 3.75
92 2QX0 PH2 3.77358
93 2AQX ATP 3.80623
94 2IO8 ADP 3.81862
95 1M0W ANP 3.81862
96 2XOC ADP 3.83142
97 3VPD ANP 3.91459
98 5OES ADP 4.05728
99 2ZYI STE 4.05728
100 5TDF ADP 4.05728
101 3CF6 SP1 4.19162
102 4RDL FUC GAL NDG FUC 4.22078
103 3X01 AMP 4.3257
104 4XZ3 ACP 4.34783
105 4XYM A12 4.34783
106 3PDT ADP 4.36364
107 2VPQ ANP 4.53461
108 3DNT ATP 4.53461
109 3W0O HY0 4.58453
110 3W0O ADP 4.58453
111 6CGD GNP 4.59016
112 6CGD AKN 4.59016
113 2QK4 ATP 4.77327
114 3VOT ADP 4.77327
115 4CC6 L5Y 4.77327
116 3QTP 2PG 4.77327
117 4NJH 2K8 4.78261
118 4NJH SAM 4.78261
119 2V0U FMN 4.79452
120 4R78 AMP 4.85437
121 1S9D AFB 4.92611
122 5IH1 GDP 4.96689
123 5IH1 6BQ 4.96689
124 1P6O HPY 4.96894
125 2DTJ THR 5.05618
126 3AB4 THR 5.05618
127 4L2I FAD 5.20231
128 3AY6 BGC 5.20446
129 2PNZ 5GP 5.22088
130 6E2B PT7 5.26316
131 3GLC R5P 5.42373
132 6GBV FMN 5.47945
133 5LXT ACP 5.48926
134 3NB0 G6P 5.48926
135 3N9O OGA 5.48926
136 3TII ANP 5.52632
137 4OFG PCG 5.55556
138 4CYI ATP 5.72792
139 1T36 ADP 5.75916
140 2ET1 GLV 5.97015
141 3MMH SME 5.98802
142 1S68 AMP 6.0241
143 4D52 GIV 6.03175
144 3PAK MAN 6.08108
145 1GG6 APL 6.10687
146 1ZTH ADP 6.20155
147 1ZP9 ATP 6.20155
148 5YK1 ANP 6.20525
149 6C1S EFV 6.20525
150 4PU5 ANP 6.44391
151 4GCZ FMN 6.49351
152 3TDV GDP 6.53595
153 2GQS ADP 6.75105
154 2GQR ADP 6.75105
155 2Q7D ANP 6.93642
156 3HAV ATP 7.02341
157 3VPC ADP 7.0922
158 3HP9 CF1 7.1599
159 1TZD ADP 7.27273
160 5COU ATP 7.35294
161 4O1P ANP 7.39857
162 2PR5 FMN 7.57576
163 1W2D ADP 7.92453
164 1W2D 4IP 7.92453
165 1CBK ROI 8.125
166 3ETH ATP 8.16901
167 4FE2 ADP 8.23529
168 1ONI BEZ 8.69565
169 3TM0 B31 8.74525
170 3TM0 ANP 8.74525
171 4GYI ADP 8.81612
172 2CBT TH2 8.92857
173 4C5N PXL 9.05797
174 4C5N ACP 9.05797
175 4HXY NDP 9.06921
176 3I0O ADP 9.43953
177 4KU7 PCG 9.80392
178 4ZGP ADP 9.89761
179 1TQP ATP 9.92908
180 3ZJX BOG 10.0346
181 4AZW ATP 10.2625
182 3VPB ADP 10.7143
183 1PK8 ATP 10.7399
184 5SVV FMN 10.9489
185 2R7K AMZ 11.0803
186 2R7K ACP 11.0803
187 5JAX 6J7 11.1111
188 5I35 ANP 11.1959
189 1F9V ADP 11.2392
190 1OX5 1PR 11.4558
191 4WW7 AMP 11.4943
192 2BKK ADP 11.8343
193 3THR C2F 11.9454
194 4XMF HSM 11.9565
195 4DFU QUE 12.1118
196 5C4L 4XR 12.1495
197 5C4L SIS 12.1495
198 4YZC STU 12.3457
199 1NBU PH2 12.605
200 4TVD BGC 12.6492
201 2CFM AMP 12.6492
202 3H9R TAK 12.7273
203 1DZK PRZ 12.7389
204 5K2M ADP 13.2075
205 5LPZ ADP 13.8554
206 4IX4 ADP 14
207 1AUX AGS 14.4695
208 4FL3 ANP 14.4882
209 1IA9 ANP 15
210 3KMW ATP 15.1292
211 5LPB ADP 15.2027
212 3AXM 6PG 15.5039
213 5C03 AGS 16.0819
214 5C1P ADP 16.3399
215 1IOW PHY 16.3399
216 1IOW ADP 16.3399
217 5C1P DAL DAL 16.3399
218 4Q5H ANP 16.6667
219 5CKW ANP 17.1838
220 4WOV 3SM 17.3502
221 5MY8 RXZ 17.4935
222 3LQV ADE 17.9487
223 3T50 FMN 17.9688
224 3VHE 42Q 18.3844
225 5GZ9 ANP 18.6885
226 5VC5 96M 19.7232
227 4OAV ACP 21.0024
228 4XH0 ADP 21.5881
229 4EWH T77 22.1818
230 3VRY B43 22.4344
231 5CEO 50D 23
232 4Y93 746 23.1504
233 5Y86 HRM 24.105
234 3TTI KBI 24.105
235 4CRL C1I 24.1379
236 5DJU FMN 24.5902
237 1OPK P16 24.821
238 2JLD AG1 24.821
239 2WU6 DKI 24.9344
240 5EFW FMN 25
241 1VKF CIT 25
242 2CSN CKI 25.2525
243 5USZ SKE 25.2595
244 2H8H H8H 25.537
245 1Y57 MPZ 25.537
246 3GNI ATP 25.7069
247 4WHZ 3NL 26.2338
248 4E93 GUI 26.5252
249 3C1X CKK 26.5416
250 5C8W PCG 26.5734
251 4P5Z Q7M 26.8698
252 4KBA 1QM 26.8882
253 4IDT T28 26.9663
254 4IZY 1J2 27.1003
255 3GC0 AMP 27.3556
256 5ZTN CUR 27.4463
257 4UX9 ANP 27.4725
258 6FYL 3NG 27.5482
259 4NM5 ADP 27.5862
260 4H3P ANP 27.6243
261 4H3Q ANP 27.6243
262 1VJY 460 27.7228
263 5EKO N17 27.7628
264 3PTG 932 27.8237
265 3LXK MI1 27.8287
266 5BVE 4VG 27.9778
267 3ZRM ZRM 28.0323
268 5X8I SQZ 28.0347
269 3E7O 35F 28.0556
270 5T8O 76Z 28.0802
271 4QTB 38Z 28.1579
272 5AWM ANP 28.1726
273 6FYV 3NG 28.1899
274 5OKT 9XK 28.3439
275 1CM8 ANP 28.6104
276 6G33 5ID 28.6136
277 1OUK 084 28.6885
278 3GC8 B45 28.9189
279 4LOO SB4 29.0859
280 5WNL STU 29.2398
281 3PP0 03Q 29.2899
282 4CLI 5P8 29.3578
283 5HCY 60D 29.6073
284 3F7Z 34O 29.7143
285 1O9U ADZ 29.7143
286 3UIM ANP 30.0613
287 1JPA ANP 30.1282
288 3KRL KRL 30.1493
289 3LXN MI1 30.1887
290 2QLU ADE 30.2548
291 4NST ADP 30.4843
292 4BHN BH9 30.5389
293 2B9H ADP 30.5949
294 2B9I ADP 30.5949
295 2B9J ADP 30.5949
296 4AU8 Z3R 30.7432
297 6C7Y ADP 30.7692
298 3E8N VRA 30.7918
299 3E8N ATP 30.7918
300 2B9F ADP 30.8782
301 4ASE AV9 30.8782
302 6GIN IR2 30.897
303 5EOB 5QQ 31.0345
304 5JGA 6KC 31.1111
305 5DJT FMN 31.1475
306 3O0G 3O0 31.1644
307 1UNH IXM 31.1644
308 6ES0 BW8 31.2303
309 3HZT J60 31.2649
310 1U5R ATP 31.3218
311 5EFQ ADP 31.4121
312 4U0I 0LI 31.4286
313 5WO4 B7V 31.457
314 4BTK DTQ 31.7507
315 4GJ3 0XP 31.7881
316 5KO1 6UY 31.8021
317 4E1Z 0MX 31.9588
318 4ONA UW1 31.9809
319 2BPM 529 32.0388
320 2X2M X2M 32.1656
321 4CFU 2WC 32.3432
322 6GUE FB8 32.4503
323 3PLS ANP 32.5503
324 4BCQ TJF 32.5581
325 4BCM T7Z 32.5581
326 6GQM F8H 32.622
327 4BCN T9N 32.6667
328 3NW7 LGV 32.899
329 5QIN J2V 32.9114
330 1V0O INR 32.9861
331 5LMK 6ZK 32.9966
332 3ALN ANP 33.0275
333 4AT3 LTI 33.1104
334 4Y85 499 33.1325
335 2XMY CDK 33.2215
336 5DBX ANP 33.2317
337 5JFS 6K0 33.4416
338 4RFM 3P6 33.4586
339 6GWR FEW 33.6508
340 4F4P 0SB 33.6996
341 5JKG 6LF 33.7621
342 2PVF ACP 33.8323
343 3SRV S19 33.935
344 5NKB 8ZT 33.9869
345 5MJA 7O3 34.0984
346 1K3A ACP 34.1137
347 4K33 ACP 34.1538
348 4CSV STI 34.1818
349 5U6C 7YS 34.2857
350 2Y6O 1N1 34.3643
351 2XVD AS6 34.4371
352 3G5D 1N1 34.6154
353 5TA6 79D 34.6369
354 3GQI ACP 34.6626
355 4AG8 AXI 34.8101
356 2HK5 1BM 34.8148
357 2A19 ANP 34.8592
358 1BYG STU 34.8921
359 6E2O S0L 34.9153
360 6A1G 9OL 35
361 2OO8 RAJ 35.0158
362 4UXL 5P8 35.0932
363 4QMN DB8 35.4839
364 2OFV 242 35.7401
365 5FBN 5WF 35.7934
366 5TO8 7FM 35.8156
367 4AUA 4AU 35.8306
368 4FF8 14S 35.9133
369 1ZY5 ANP 35.9736
370 3IGO ANP 36.0382
371 3RI1 3RH 36.1022
372 5HES 032 36.1564
373 5UR1 YY9 36.3344
374 3EKK GS2 36.4821
375 4YMJ 4EJ 36.5132
376 3BZ3 YAM 36.5942
377 3BU5 ATP 36.6013
378 1IR3 ANP 36.6013
379 1U59 STU 36.9338
380 3FC2 IBI 37.0149
381 2F57 23D 37.224
382 3SXS PP2 37.3134
383 4TWP AXI 38.3764
384 2WEL K88 38.5321
385 5H2U 1N1 38.5768
386 4L9I 8PR 38.6635
387 4PNI KQQ 38.9021
388 3PVW QRX 38.9021
389 5UKL SIX 38.9021
390 6CZ3 FLJ 39.0152
391 2V7O DRN 39.2857
392 2VZ6 FEF 39.9361
393 3HMO STU 40.3509
394 5HQ0 LZ9 40.3974
395 6GU6 1QK 40.3974
396 6CMJ F6J 41.7445
397 2VN9 GVD 41.8605
398 5N87 N66 43.77
399 4FG8 ATP 43.8095
400 4WB7 ATP 44.9383
401 3SLS ANP 45.0658
402 2ZV2 609 45.302
403 4WNK 453 45.3461
404 4I6H 1C8 45.7792
405 4DC2 ADE 46.9697
406 2WEI VGG 48.4321
407 1PHK ATP 49.3289
Pocket No.: 2; Query (leader) PDB : 4UAL; Ligand: 3FV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ual.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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