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Receptor
PDB id Resolution Class Description Source Keywords
4OKS 2.25 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITO COMPLEX WITH COMPOUND 19 [[6-(3,5-DIAMINOPHENYL)-1-(2-METHON ITROBENZYL)-1H-INDOL-3-YL]ACETIC ACID] HEPATITIS C VIRUS HEPATITIS ATPASE NTPASE NS3 HELICASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: INTEGRATED STRATEGIES FOR IDENTIFYING LEADS THAT TA NS3 HELICASE OF THE HEPATITIS C VIRUS. J.MED.CHEM. V. 57 2074 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:702;
A:703;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
2T9 A:701;
Valid;
none;
ic50 = 3 uM
446.455 C24 H22 N4 O5 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OKS 2.25 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATITIS C VIRUS NS3 HELICASE INHIBITO COMPLEX WITH COMPOUND 19 [[6-(3,5-DIAMINOPHENYL)-1-(2-METHON ITROBENZYL)-1H-INDOL-3-YL]ACETIC ACID] HEPATITIS C VIRUS HEPATITIS ATPASE NTPASE NS3 HELICASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: INTEGRATED STRATEGIES FOR IDENTIFYING LEADS THAT TA NS3 HELICASE OF THE HEPATITIS C VIRUS. J.MED.CHEM. V. 57 2074 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
2 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
3 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
4 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
5 4OKS ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5E4F - ALF ADP n/a n/a
2 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
3 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
4 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
5 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
6 4OKS ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5E4F - ALF ADP n/a n/a
2 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
3 3O8D - ADP BEF n/a n/a
4 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
5 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
6 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
7 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
8 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
9 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
10 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
11 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
12 4OKS ic50 = 3 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2T9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2T9 1 1
2 2T7 0.609195 0.910448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OKS; Ligand: 2T9; Similar sites found with APoc: 84
This union binding pocket(no: 1) in the query (biounit: 4oks.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5MT9 SRO None
3 3PDB PMP 0.997506
4 3PD6 PMP 0.997506
5 5X2Z 3LM 1.25628
6 2EV1 OLA 1.35135
7 1VGV UD1 1.5625
8 2R5C C6P 1.6317
9 2R5E QLP 1.6317
10 3H78 BE2 1.67131
11 5Y0T TAT 1.72414
12 5MW4 5JU 1.79641
13 1Q1R FAD 1.85615
14 1M7G AV2 1.89573
15 2HHP FLC 1.93966
16 3CQD ATP 1.94175
17 2D4V NAD 2.0979
18 5G41 AP5 2.24215
19 1M2Z BOG 2.33463
20 3TDC 0EU 2.37069
21 2R75 01G 2.37069
22 2X1L ADN 2.37069
23 6F97 FAD 2.37069
24 3IL6 B83 2.49221
25 1GEX PLP HSA 2.52809
26 3F3E LEU 2.80172
27 5ZBL AMP 2.95567
28 1HZP DAO 2.98507
29 4Z24 FAD 3.01724
30 1TOI HCI 3.01724
31 2IID FAD 3.23276
32 2IID PHE 3.23276
33 1O9J NAD 3.23276
34 2QE0 NAP 3.23276
35 1UU1 PMP HSA 3.28358
36 2Z6J FMN 3.31325
37 1FX8 BOG 3.55872
38 1MZC BNE 3.66379
39 1MZC FPP 3.66379
40 1U08 PLP 3.88601
41 3KFL ME8 4.09483
42 5WS9 ATP 4.09483
43 4AVO BGC BGC BGC BGC BGC BGC 4.09483
44 2VZZ SCA 4.12844
45 3KMZ EQO 4.13534
46 4XB2 HSE 4.1791
47 5OSW DIU 4.31034
48 1Z6T ADP 4.31034
49 5K13 6Q7 4.47154
50 4RW3 SHV 4.63576
51 1R37 NAD 4.89914
52 5IF4 6AK 5.03145
53 4DA5 0H7 5.03282
54 2F59 INI 5.09554
55 5V49 8WA 5.17241
56 4FC7 NAP 5.77617
57 4FC7 COA 5.77617
58 3VET ADP 5.81897
59 3VET CP 5.81897
60 3QKD HI0 6.07735
61 3ZL8 ADP 6.17849
62 4QVX 3CQ 6.58683
63 5A3B APR 6.60066
64 3DST GRG 6.64653
65 6CB2 OLC 6.82594
66 3OKI OKI 6.86695
67 3ZLR X0B 6.96203
68 4YDX TCE 7.46269
69 1PFK ADP 7.5
70 6GL8 F3Q 7.55814
71 4RHE FMN 7.6555
72 4DE3 DN8 8.36502
73 6GG9 FMN 8.64198
74 5EEH P9P 8.7766
75 4PZ2 NAD 9.05172
76 5GUE GGS 9.06344
77 1RM6 FAD 9.25926
78 3UYK 0CX 10.3359
79 5ZCO TGL 12.5
80 1QF9 ALF 13.9175
81 1QF9 ADP 13.9175
82 1QF9 C5P 13.9175
83 1UO4 PIH 29.4118
84 4OGQ 7PH 32.2581
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