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Receptor
PDB id Resolution Class Description Source Keywords
1V0P 2 Å EC: 2.7.1.23 STRUCTURE OF P. FALCIPARUM PFPK5-PURVALANOL B LIGAND COMPLEX PLASMODIUM FALCIPARUM TRANSFERASE SERINE/THREONINE-PROTEIN KINASE ATP-BINDING PHOSPHORYLATION CDK
Ref.: STRUCTURES OF P. FALCIPARUM PFPK5 TEST THE CDK REGULATION PARADIGM AND SUGGEST MECHANISMS OF SMALL MOLECULE INHIBITION STRUCTURE V. 11 1329 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PVB A:1287;
B:1287;
Valid;
Valid;
none;
none;
ic50 = 0.13 uM
432.904 C20 H25 Cl N6 O3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V0O 1.9 Å EC: 2.7.1.23 STRUCTURE OF P. FALCIPARUM PFPK5-INDIRUBIN-5-SULPHONATE LIGAND COMPLEX PLASMODIUM FALCIPARUM TRANSFERASE SERINE/THREONINE-PROTEIN KINASE ATP-BINDING PHOSPHORYLATION CDK
Ref.: STRUCTURES OF P. FALCIPARUM PFPK5 TEST THE CDK REGULATION PARADIGM AND SUGGEST MECHANISMS OF SMALL MOLECULE INHIBITION STRUCTURE V. 11 1329 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
2 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
70% Homology Family (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
21 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
22 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
23 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
24 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
25 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
26 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
27 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
28 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
29 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
30 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
31 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
32 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
33 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
34 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
35 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
36 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
37 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
38 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
39 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
40 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
41 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
42 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
43 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
44 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
45 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
46 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
47 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
48 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
49 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
50 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
51 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
52 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
53 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
54 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
55 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
57 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
58 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
59 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
61 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
62 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
63 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
64 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
65 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
66 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
67 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
68 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
69 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
70 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
71 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
72 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
73 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
74 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
75 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
76 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
77 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
78 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
79 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
81 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
82 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
83 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
84 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
85 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
86 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
87 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
88 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
89 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
90 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
91 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
92 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
93 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
94 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
95 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
96 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
97 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
98 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
99 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
100 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
101 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
102 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
103 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
104 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
105 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
106 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
107 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
108 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
109 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
110 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
111 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
112 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
113 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
114 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
115 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
116 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
117 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
118 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
119 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
120 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
121 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
122 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
123 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
124 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
125 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
126 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
127 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
128 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
129 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
130 1H08 - BYP BWP n/a n/a
131 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
132 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
133 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
134 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
135 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
136 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
137 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
138 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
139 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
140 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
141 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
142 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
143 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
144 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
145 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
146 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
147 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
148 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
149 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
150 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
151 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
152 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
153 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
154 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
155 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
156 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
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: PVB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PVB 1 1
2 P01 0.674419 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V0O; Ligand: INR; Similar sites found with APoc: 408
This union binding pocket(no: 1) in the query (biounit: 1v0o.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3S6X SIA GAL BGC 0.694444
2 1IOW PHY 1.38889
3 1IOW ADP 1.38889
4 4UCI ADN 1.38889
5 3RG9 NDP 1.66667
6 3RG9 WRA 1.66667
7 4GLW 0XT 1.73611
8 3TII ANP 1.73611
9 3SUC ATP 1.73611
10 1TRD PGH 2
11 6AM8 TRP 2.08333
12 3KAL ADP 2.08333
13 5WS9 OXL 2.08333
14 3PFD FDA 2.08333
15 3ORQ ADP 2.08333
16 1SW0 PGA 2.41935
17 3WVR AMP 2.43056
18 4U98 ACP 2.43056
19 2CFM AMP 2.43056
20 2G50 PYR 2.43056
21 3ETH ATP 2.43056
22 4NZN 2OU 2.43056
23 4NZN ANP 2.43056
24 4MV1 ADP 2.43056
25 5KBF CMP 2.43056
26 1G51 AMP 2.43056
27 4GN8 ASO 2.43056
28 2HGS ADP 2.43056
29 1OS7 AKG 2.4735
30 2F9W PAU 2.58303
31 4FE2 ADP 2.7451
32 5VZ0 ADP 2.77778
33 5ZMY TAR 2.77778
34 5C1P ADP 2.77778
35 3THR C2F 2.77778
36 5K8P 6R8 2.77778
37 1Z2P ACP 2.77778
38 1Z2P I3S 2.77778
39 5OLK DTP 2.77778
40 1ONI BEZ 2.89855
41 1JG3 ADN 2.97872
42 2UYN 2KT 3.10078
43 1P6O HPY 3.10559
44 2PYW ADP 3.125
45 5DZT AMP 3.125
46 4GYI ADP 3.125
47 2VPQ ANP 3.125
48 3HQP OXL 3.125
49 2IF8 ADP 3.125
50 2AQX ATP 3.125
51 3X01 AMP 3.125
52 3KJS NAP 3.125
53 5IM3 DTP 3.125
54 1S68 AMP 3.21285
55 4O4F ATP 3.22581
56 4O4F IHP 3.22581
57 5K2M ADP 3.2967
58 3AKK ADP 3.47222
59 5JBE MAL 3.47222
60 6HKE LMR 3.47222
61 4ZGP ADP 3.47222
62 2Q7D ANP 3.47222
63 3LXI CAM 3.47222
64 5C8W PCG 3.4965
65 4B1L FRU 3.63636
66 4AF5 CIT 3.68421
67 1GXS DKA 3.79747
68 3UDZ ADP 3.81944
69 5I35 ANP 3.81944
70 4ZS4 ATP 3.81944
71 2QK4 ATP 3.81944
72 3DNT ATP 3.81944
73 3VOZ 04A 3.81944
74 1OIJ AKG 3.81944
75 5X9D 80F 3.81944
76 3PDT ADP 4
77 2XRH NIO 4
78 3PAK MAN 4.05405
79 3TAO PGH 4.11985
80 4RDL FUC GAL NDG FUC 4.16667
81 4Y4V DAL 4.16667
82 2YFO GAL 4.16667
83 2YFO GLA 4.16667
84 6FL8 TIY 4.16667
85 6FL8 ADP 4.16667
86 3NB0 G6P 4.16667
87 1CBK ROI 4.375
88 4AVV CD 4.41176
89 2PUL ACP 4.51389
90 3ZJX BOG 4.51389
91 5AE9 OKO 4.51389
92 1M0W ANP 4.51389
93 2Q4W FAD 4.51389
94 3VOT ADP 4.51389
95 4OKD GLC GLC GLC 4.51389
96 1W2D 4IP 4.5283
97 1W2D ADP 4.5283
98 1QDS PGA 4.78088
99 5MW8 ATP 4.86111
100 4OCJ NDG 4.86111
101 5TT6 ATP 4.86111
102 5VLQ ANP 4.86111
103 1NV8 SAM 4.92958
104 3TM0 B31 4.94297
105 3TM0 ANP 4.94297
106 3VPB ADP 4.96454
107 3VPC ADP 4.96454
108 2GQS ADP 5.06329
109 4OCV ANP 5.20833
110 2IO8 ADP 5.20833
111 5ZCT ANP 5.20833
112 2V58 LZJ 5.20833
113 4TVD BGC 5.20833
114 5FS0 5JC 5.21327
115 2BKK ADP 5.32544
116 3VPD ANP 5.33808
117 3I0O ADP 5.55556
118 1FUR MLT 5.55556
119 4XZ3 ACP 5.55556
120 4R78 AMP 5.90278
121 3PN1 IVH 5.90278
122 2VQD AP2 5.90278
123 3K5I ADP 5.90278
124 4AVB CMP 5.90278
125 2GOO NDG 6.10687
126 1A99 PUT 6.25
127 1U6R IOM 6.59722
128 1GSA ADP 6.59722
129 1EP2 ORO 6.59722
130 1EP2 FMN 6.59722
131 5DQY BEZ 6.66667
132 1S9D AFB 6.89655
133 4PU5 ANP 6.94444
134 3DLG GWE 6.94444
135 5OES ADP 7.29167
136 2CFI ZZZ 7.29167
137 3SJK LYS PRO VAL LEU ARG THR ALA 7.36842
138 2R7K ACP 7.63889
139 2R7K AMZ 7.63889
140 4KCT PYR 7.63889
141 1TQP ATP 7.80142
142 5YK1 ANP 7.98611
143 6CGD GNP 7.98611
144 6CGD AKN 7.98611
145 4JJJ CBK 7.98611
146 4WW7 AMP 8.04598
147 1NU4 MLA 8.24742
148 3W0O HY0 8.33333
149 3W0O ADP 8.33333
150 5EQY 5RA 8.33333
151 1VRP IOM 8.33333
152 4UWH JXM 8.33333
153 6EOM ALA LYS 8.33333
154 4YNM SAM 8.40708
155 4OUC 5ID 9.02778
156 6G34 5ID 9.02778
157 4O1P ANP 9.02778
158 5CKW ANP 9.02778
159 1I7L ATP 9.02778
160 4XYM A12 9.02778
161 3T95 PAV 9.02778
162 2YW2 ATP 9.375
163 3BP1 GUN 9.72222
164 4CC6 L5Y 9.72222
165 2BMB PMM 9.72222
166 1T36 ADP 9.72222
167 1MAI I3P 9.92366
168 5KJZ PCG 10
169 2QX0 PH2 10.0629
170 3TY5 ATP 10.0694
171 3TY5 ADP 10.0694
172 5COU ATP 10.0694
173 5GZ9 ANP 10.4167
174 1TZD ADP 10.5455
175 1WAP TRP 10.6667
176 1QAW TRP 10.8108
177 1ZTH ADP 10.8527
178 1ZP9 ATP 10.8527
179 3RE4 TO1 10.8527
180 5LXT ACP 11.1111
181 3TTN SPD 11.1111
182 3WO0 ADP 11.1111
183 3WO0 ALA 11.1111
184 3ZZL TRP 11.4286
185 4AZW ATP 11.4583
186 4LO6 SIA GAL 11.4583
187 1PK8 ATP 11.8056
188 6C1S EFV 12.1528
189 1AUX AGS 12.1528
190 1CKN GTP 12.1528
191 4YZ5 SLT 12.1528
192 3ZZQ TRP 12.3077
193 3ZZS TRP 12.3077
194 6BSX E7S 12.3596
195 1NE6 SP1 12.3675
196 1IA9 ANP 12.5
197 3TTM PUT 12.5
198 3B6R CRN 13.1944
199 2UV4 AMP 13.8158
200 4LRJ ANP 14.2012
201 3HAV ATP 14.2361
202 3TDV GDP 14.9306
203 1RV1 IMZ 16.4706
204 5AEW BNL 17.0139
205 3KRL KRL 17.7083
206 3KIF GDL 17.9245
207 3Q60 ATP 18.0556
208 4DFU QUE 18.4028
209 5C4L 4XR 18.75
210 5C4L SIS 18.75
211 5M06 ADP 18.8406
212 3KMW ATP 19.1882
213 6GQM F8H 19.4444
214 4CYI ATP 20.1389
215 4U0I 0LI 20.8333
216 4Q5H ANP 21.0526
217 5VC5 96M 22.2222
218 4AG8 AXI 22.2222
219 3VHE 42Q 22.2222
220 4OAV ACP 22.2222
221 4ASE AV9 22.2222
222 4PZ6 GMP 23.8095
223 4YHQ G10 24.2424
224 4X7Q 3YR 24.6528
225 6AC9 ANP 24.6528
226 1U59 STU 25.4355
227 4BTK DTQ 25.6944
228 4NFN 2KC 25.6944
229 1JPA ANP 26.0417
230 4P5Z Q7M 27.0833
231 2Y6O 1N1 27.4306
232 4I6H 1C8 27.4306
233 3ORK AGS 28.4722
234 4CLI 5P8 29.1667
235 6BFN DL1 29.1667
236 5QIN J2V 30.2083
237 3PP0 03Q 30.5556
238 5DMZ ADP 30.5556
239 5USZ SKE 30.5556
240 4IX4 ADP 30.5556
241 5KO1 6UY 31.4488
242 4XH0 ADP 31.5972
243 4E93 GUI 31.9444
244 2CSN CKI 31.9444
245 4WOV 3SM 31.9444
246 5C03 AGS 31.9444
247 4IDT T28 32.2917
248 4I94 ANP 32.2917
249 5T8O 76Z 32.2917
250 3UIM ANP 32.2917
251 6GIN IR2 32.6389
252 3LXK MI1 32.6389
253 6GZD LCI 32.6389
254 5NKB 8ZT 32.6389
255 2XVD AS6 32.6389
256 5MJA 7O3 32.6389
257 5CEO 50D 32.6389
258 3H9R TAK 32.6389
259 4U44 3D9 32.9861
260 5HES 032 32.9861
261 4UAL 3FV 32.9861
262 5JFS 6K0 32.9861
263 4Y93 746 32.9861
264 5LPB ADP 33.3333
265 4OH4 ANP 33.3333
266 4UXL 5P8 33.3333
267 3LXN MI1 33.6806
268 5LPZ ADP 33.6806
269 3ALN ANP 33.6806
270 4GJ3 0XP 33.6806
271 4FF8 14S 33.6806
272 5WO4 B7V 34.0278
273 3EKK GS2 34.0278
274 5U6C 7YS 34.0278
275 4E1Z 0MX 34.0278
276 4FL3 ANP 34.0278
277 1IR3 ANP 34.0278
278 3BU5 ATP 34.0278
279 4AT3 LTI 34.0278
280 4YMJ 4EJ 34.0278
281 6GWR FEW 34.0278
282 6C7Y ADP 34.2657
283 4EUU BX7 34.375
284 5HCY 60D 34.375
285 3NW7 LGV 34.375
286 5W4W 9WG 34.375
287 1K3A ACP 34.375
288 4KBA 1QM 34.375
289 2QLU ADE 34.375
290 5OKT 9XK 34.375
291 5TO8 7FM 34.3972
292 5AX9 4KT 34.7222
293 5LI1 ANP 34.7222
294 5WNL STU 34.7222
295 4DC2 ADE 34.7222
296 4YZN 4K5 34.8432
297 3DLS ADP 35.0694
298 4N70 2HX 35.0694
299 3FC2 IBI 35.0694
300 5TA6 79D 35.0694
301 3CY2 MB9 35.0694
302 4EWH T77 35.2727
303 4XV1 904 35.4167
304 3PVW QRX 35.4167
305 4PNI KQQ 35.4167
306 4L9I 8PR 35.4167
307 5UKL SIX 35.4167
308 3C1X CKK 35.4167
309 6E2O S0L 35.7639
310 6F3G CJN 35.7639
311 5UIU 8CG 35.7639
312 5HVJ ANP 35.7639
313 4WNK 453 36.1111
314 1OPK P16 36.1111
315 4BHN BH9 36.1111
316 5EOB 5QQ 36.1111
317 6ES0 BW8 36.1111
318 4WNP 3RJ 36.2369
319 4CQE CQE 36.6906
320 3GQI ACP 36.8056
321 3PLS ANP 36.8056
322 3SRV S19 36.8231
323 4RFM 3P6 36.8421
324 5FBN 5WF 36.9004
325 3FHR P4O 37.1528
326 4F4P 0SB 37.3626
327 2WQN ADP 37.4194
328 2PVF ACP 37.5
329 4A4X JUP 37.6344
330 2A19 ANP 37.6761
331 4K33 ACP 37.8472
332 1Y57 MPZ 37.8472
333 4M69 ANP 37.8472
334 2X2M X2M 38.1944
335 1ZY5 ANP 38.1944
336 1BYG STU 38.4892
337 5VCV 1N1 38.5417
338 2H8H H8H 38.5417
339 1VJY 460 38.5417
340 4TWP AXI 38.7454
341 3G5D 1N1 38.8112
342 2GU8 796 38.8889
343 3VRY B43 38.8889
344 5UR1 YY9 38.8889
345 2Z7R STU 39.2361
346 2QCS ANP 39.2361
347 4WB7 ATP 39.2361
348 3IDB ANP 39.2361
349 4Y85 499 39.2361
350 3FHI ANP 39.2361
351 4G17 0VN 39.2361
352 5H2U 1N1 39.3258
353 6CMJ F6J 39.5833
354 4WB6 ATP 39.5833
355 2ZV2 609 39.5833
356 5LVP ATP 39.5833
357 3RI1 3RH 39.5833
358 6CZ3 FLJ 39.7727
359 3SXS PP2 39.9254
360 5JKG 6LF 39.9306
361 3M2W L8I 40.2778
362 3BZ3 YAM 40.5797
363 2OFV 242 40.7942
364 3GNI ATP 40.9722
365 2HK5 1BM 41.4815
366 4Y0X ADP 41.6667
367 2PZI AXX 42.0139
368 5JGA 6KC 42.3611
369 4CSV STI 42.9091
370 2J7T 274 43.0556
371 2XK9 XK9 43.4028
372 5DRB 5FJ 43.4028
373 3DAK ANP 43.75
374 3KN5 ANP 44.0972
375 5Y80 IRE 44.0972
376 4Y8D 49J 44.4444
377 4YZC STU 45.4861
378 5N87 N66 45.8333
379 4FG8 ATP 45.8333
380 3GGF GVD 46.1806
381 3HMO STU 46.1806
382 6FYV 3NG 46.1806
383 2F57 23D 46.1806
384 5OMY 9YE 46.1806
385 5JZJ AN2 46.5278
386 2PVN P63 46.5278
387 5UPK ANP 46.5278
388 5XVG 8FX 46.875
389 4JR7 GNP 46.875
390 2YAB AMP 46.875
391 2V7O DRN 46.875
392 4QMN DB8 46.875
393 4BFM ANP 47.2222
394 5IH9 6BF 47.2222
395 3PE2 E1B 47.4777
396 1PHK ATP 47.5694
397 2RIO ADP 47.5694
398 4KS7 X4Z 47.5694
399 3C0G 3AM 48.2639
400 4F9C 0SX 48.2639
401 4G31 0WH 48.2639
402 3SLS ANP 48.6111
403 5DEY 59T 48.6111
404 5YF9 NIO 48.6726
405 2VZ6 FEF 49.3056
406 6FYL 3NG 49.3056
407 2WEL K88 49.3056
408 5ODT ADP 49.8233
409 5X8I SQZ 50
410 5EH0 5NW 50
411 3HZT J60 50
412 6G33 5ID 50
413 3AQV TAK 50
Pocket No.: 2; Query (leader) PDB : 1V0O; Ligand: INR; Similar sites found with APoc: 89
This union binding pocket(no: 2) in the query (biounit: 1v0o.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1DCP HBI None
2 2Q2V NAD 0.784314
3 5XK9 GST 0.862069
4 3RET SAL 0.990099
5 3RET PYR 0.990099
6 2YPI PGA 1.61943
7 3V4S ATP 1.73611
8 3V4S ADP 1.73611
9 4AUT FAD 2.43056
10 5MRH Q9Z 2.43056
11 4HXY NDP 2.43056
12 4EN4 GT1 2.43056
13 4EN4 ATP 2.43056
14 4EN4 GT0 2.43056
15 2CBT TH2 2.67857
16 1P19 IMP 2.71493
17 1EHI ADP 2.77778
18 5ZQS XYP 2.77778
19 5C1P DAL DAL 2.77778
20 1VJE MSE 3.01205
21 4P8K FAD 3.125
22 4P8K 38C 3.125
23 3D91 REM 3.125
24 1AOE GW3 3.125
25 1AOE NDP 3.125
26 4CQM NAP 3.47222
27 6CI9 NAP 3.4749
28 4NJH 2K8 3.47826
29 4NJH SAM 3.47826
30 2CFC NAD 3.6
31 1G4U AF3 3.80435
32 3BEO UDP 3.81944
33 1XVB BHL 3.81944
34 1XVB BHL BHL 3.81944
35 5W75 SUC 3.81944
36 5OCG GNP 4.2328
37 5TT5 NAD 4.51389
38 6FA4 GNP 4.62428
39 3SJU NDP 4.6595
40 5O2T GSP 4.73373
41 3DDC GNP 4.81928
42 3AKI AH8 4.86111
43 5FII PHE 4.90196
44 2GQS C2R 5.06329
45 2C5L GTP 5.12821
46 5BV6 35G 5.26316
47 5FI4 5XV 5.55556
48 5YS9 FAD 5.55556
49 3NRR NAP 5.55556
50 3NRR D16 5.55556
51 5FYR INS 5.7047
52 4K81 GTP 6.20155
53 5Y9D FAD 6.25
54 3LVW GSH 6.25
55 5CPR 539 6.71642
56 2Z49 AMG 6.94444
57 1UDY CS8 6.94444
58 1UDY FAD 6.94444
59 1E4E ADP 6.94444
60 1QPR PHT 7.04225
61 2YRX AMP 8.20399
62 1NVV GNP 8.33333
63 4XMF HSM 8.69565
64 2WSB NAD 9.05512
65 1FFU FAD 9.40767
66 4N9I PCG 9.52381
67 2PYY GLU 9.64912
68 2DKN NAI 9.80392
69 3X1Z GNP 10.1796
70 4C5N PXL 10.5072
71 4C5N ACP 10.5072
72 5YW5 ADE 10.6145
73 5N1X 8HH 11.0169
74 4OIT MAN 11.5044
75 2NGR AF3 11.5183
76 5YB7 ORN 11.8056
77 1HE1 AF3 11.8519
78 1FQJ ALF 11.9048
79 3OCP CMP 12.2302
80 1GUA GNP 12.3457
81 6MJ7 ARG 12.7273
82 5TDF ADP 13.1944
83 4S28 SAH 15.2778
84 4S28 AIR 15.2778
85 2UZI GTP 15.3846
86 1T0S BML 17.4419
87 3PNA CMP 18.1818
88 6E2B PT7 21.0526
89 2OO8 RAJ 33.6806
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