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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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....
5 5AHM - IMP C10 H13 N4 O8 P c1nc2c(n1[....
6 5OU3 ic50 = 0.52 uM AUN C22 H20 Br N5 O2 C[C@@H](C(....
7 5OU1 ic50 = 0.77 uM AUQ C16 H16 I N O3 C[C@@H](C(....
8 5K4Z Kd = 0.7 uM 6Q8 C20 H18 F N5 O3 S Cc1c(c([nH....
9 5OU2 ic50 = 674 uM 36Y C9 H7 Br N2 c1cc(ccc1c....
10 5J5R Ki = 0.1 uM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
11 5K4X ic50 = 0.38 uM 6Q9 C12 H13 N5 O2 S Cc1c(c(n[n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1LRT Ki = 2.3 uM TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1MEI - MOA C17 H20 O6 Cc1c2c(c(c....
3 1ME9 - IMP C10 H13 N4 O8 P c1nc2c(n1[....
4 1ME8 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
5 2BZN - IMP C10 H13 N4 O8 P c1nc2c(n1[....
6 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
7 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
8 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
9 5OU3 ic50 = 0.52 uM AUN C22 H20 Br N5 O2 C[C@@H](C(....
10 5OU1 ic50 = 0.77 uM AUQ C16 H16 I N O3 C[C@@H](C(....
11 5K4Z Kd = 0.7 uM 6Q8 C20 H18 F N5 O3 S Cc1c(c([nH....
12 5OU2 ic50 = 674 uM 36Y C9 H7 Br N2 c1cc(ccc1c....
13 5J5R Ki = 0.1 uM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
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 R7I 0.759494 0.958904
4 R5I 0.759494 0.958904
5 NOS 0.724638 0.835616
6 5GP 0.609756 0.972603
7 G 0.609756 0.972603
8 DI 0.578313 0.92
9 SIB 0.549451 0.772152
10 93A 0.523256 0.841463
11 GDP 0.505495 0.959459
12 GP3 0.494505 0.934211
13 C2R 0.493827 0.891892
14 GTP 0.489362 0.959459
15 GP2 0.48913 0.922078
16 GNH 0.483871 0.946667
17 G2P 0.479167 0.922078
18 AMZ 0.47561 0.90411
19 SNI 0.475 0.8
20 GMV 0.473684 0.934211
21 GAV 0.469388 0.922078
22 GCP 0.46875 0.934211
23 G1R 0.46875 0.946667
24 AIR 0.468354 0.888889
25 PRT 0.466019 0.972222
26 NIA 0.464286 0.835443
27 9GM 0.463918 0.934211
28 GNP 0.463918 0.934211
29 GSP 0.463918 0.910256
30 AMP 0.458824 0.90411
31 1RB 0.458824 0.847222
32 A 0.458824 0.90411
33 ALF 5GP 0.458333 0.875
34 6SW 0.456522 0.930556
35 RBZ 0.453488 0.837838
36 GPG 0.45098 0.922078
37 7RP 0.448276 0.888889
38 GKE 0.447619 0.922078
39 GDC 0.447619 0.922078
40 GDD 0.447619 0.922078
41 RMB 0.443182 0.835616
42 AAM 0.443182 0.90411
43 P2P 0.443182 0.864865
44 IMO 0.443182 0.890411
45 7RA 0.443182 0.891892
46 FAI 0.443182 0.90411
47 JLN 0.443182 0.90411
48 G2R 0.441176 0.922078
49 G7M 0.43956 0.934211
50 XMP 0.438202 0.932432
51 IRN 0.435897 0.830986
52 Y9Z 0.433962 0.865854
53 71V 0.433333 0.825
54 PMO 0.433333 0.813333
55 GDP AF3 0.431373 0.875
56 ALF GDP 0.431373 0.875
57 GDP ALF 0.431373 0.875
58 JB2 0.431193 0.922078
59 GKD 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 GTG 0.416667 0.898734
68 RVP 0.416667 0.837838
69 GDX 0.414414 0.934211
70 GUO 0.41 0.931507
71 GMP 0.406977 0.84
72 U2G 0.405172 0.898734
73 2SA 0.40404 0.894737
74 G G 0.40367 0.934211
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 with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZQO; Ligand: IMP; 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: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZQO; Ligand: IMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZQO; Ligand: IMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zqo.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZQO; Ligand: Q67; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZQO; Ligand: Q67; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZQO; Ligand: Q67; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZQO; Ligand: Q67; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4zqo.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
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