Receptor
PDB id Resolution Class Description Source Keywords
4ZQN 2 Å EC: 1.1.1.2051.1.1.205 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE INOSINE MON DEHYDROGENASE FROM MYCOBACTERIUM TUBERCULOSIS IN THE COMPLEA ND THE INHIBITOR P41 MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) IMPDH DELTA CBS STRUCTURAL GENOMICS CENTER FOR STRUCTURALOF INFECTIOUS DISEASES CSGID OXIDOREDUCTASE-OXIDOREDUCTASINHIBITOR COMPLEX
Ref.: MYCOBACTERIUM TUBERCULOSIS IMPDH IN COMPLEXES WITH SUBSTRATES, PRODUCTS AND ANTITUBERCULAR COMPOUNDS. PLOS ONE V. 10 38976 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4QO A:602;
Valid;
none;
Ki = 17 nM
399.914 C22 H26 Cl N3 O2 CC(=C...
IMP A:601;
Valid;
none;
submit data
348.206 C10 H13 N4 O8 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZQO 1.76 Å EC: 1.1.1.2051.1.1.205 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE INOSINE MON DEHYDROGENASE FROM MYCOBACTERIUM TUBERCULOSIS IN THE COMPLEA ND THE INHIBITOR Q67 MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) IMPDH DELTA CBS STRUCTURAL GENOMICS CENTER FOR STRUCTURALOF INFECTIOUS DISEASES CSGID OXIDOREDUCTASE-OXIDOREDUCTASINHIBITOR COMPLEX
Ref.: MYCOBACTERIUM TUBERCULOSIS IMPDH IN COMPLEXES WITH SUBSTRATES, PRODUCTS AND ANTITUBERCULAR COMPOUNDS. PLOS ONE V. 10 38976 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
2 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
3 4ZQP Ki = 1580 nM KP3 C28 H32 N8 O8 Cc1c2c(c(c....
4 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AHM - IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 5K4Z Kd = 0.7 uM 6Q8 C20 H18 F N5 O3 S Cc1c(c([nH....
3 5J5R Ki = 0.1 uM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
4 5K4X ic50 = 0.38 uM 6Q9 C12 H13 N5 O2 S Cc1c(c(n[n....
5 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
6 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
7 4ZQP Ki = 1580 nM KP3 C28 H32 N8 O8 Cc1c2c(c(c....
8 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Z87 Ki = 210 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 1PVN Ki = 0.15 nM MZP C9 H12 N3 O9 P c1[nH+]c(c....
3 5J5R Ki = 0.1 uM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
4 2BLE - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
7 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
8 2C6Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
10 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
11 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
12 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
13 4Z0G Ki = 600 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4QO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4QO 1 1
Ligand no: 2; Ligand: IMP; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 IMP 1 1
2 IDP 0.824324 0.986111
3 NOS 0.724638 0.835616
4 5GP 0.609756 0.972603
5 G 0.609756 0.972603
6 DI 0.578313 0.92
7 SIB 0.549451 0.772152
8 93A 0.523256 0.841463
9 GDP 0.505495 0.959459
10 GP3 0.494505 0.934211
11 C2R 0.493827 0.891892
12 GTP 0.489362 0.959459
13 GP2 0.48913 0.922078
14 GNH 0.483871 0.946667
15 G2P 0.479167 0.922078
16 AMZ 0.47561 0.90411
17 SNI 0.475 0.8
18 GMV 0.473684 0.934211
19 GAV 0.469388 0.922078
20 G1R 0.46875 0.946667
21 GCP 0.46875 0.934211
22 AIR 0.468354 0.888889
23 NIA 0.464286 0.835443
24 GNP 0.463918 0.934211
25 GSP 0.463918 0.910256
26 GDP MG 0.463158 0.909091
27 A 0.458824 0.90411
28 1RB 0.458824 0.847222
29 AMP 0.458824 0.90411
30 ALF 5GP 0.458333 0.875
31 GDP BEF 0.458333 0.886076
32 6SW 0.456522 0.930556
33 RBZ 0.453488 0.837838
34 GPG 0.45098 0.922078
35 7RP 0.448276 0.888889
36 GDC 0.447619 0.922078
37 GDD 0.447619 0.922078
38 GKE 0.447619 0.922078
39 GTP MG 0.444444 0.909091
40 BEF GDP 0.444444 0.875
41 7RA 0.443182 0.891892
42 IMO 0.443182 0.890411
43 JLN 0.443182 0.90411
44 AAM 0.443182 0.90411
45 P2P 0.443182 0.864865
46 RMB 0.443182 0.835616
47 FAI 0.443182 0.90411
48 G2R 0.441176 0.922078
49 GCP G 0.44 0.921053
50 G7M 0.43956 0.934211
51 XMP 0.438202 0.932432
52 IRN 0.435897 0.830986
53 Y9Z 0.433962 0.865854
54 PMO 0.433333 0.813333
55 71V 0.433333 0.825
56 GDP AF3 0.431373 0.875
57 GDP ALF 0.431373 0.875
58 GKD 0.431193 0.922078
59 JB2 0.431193 0.922078
60 GFB 0.429907 0.922078
61 GDR 0.429907 0.922078
62 6CK 0.425926 0.898734
63 G3A 0.425926 0.934211
64 YGP 0.424528 0.8875
65 G5P 0.422018 0.934211
66 PGS 0.419355 0.825
67 G G 0.419048 0.921053
68 RVP 0.416667 0.837838
69 GTG 0.416667 0.898734
70 GDX 0.414414 0.934211
71 GUO 0.41 0.931507
72 GMP 0.406977 0.84
73 U2G 0.405172 0.898734
74 2SA 0.40404 0.894737
75 6C6 0.402062 0.846154
76 GPD 0.401786 0.8875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZQO; Ligand: IMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZQO; Ligand: Q67; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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