Receptor
PDB id Resolution Class Description Source Keywords
3RV7 2.5 Å EC: 4.1.3.- STRUCTURE OF A M. TUBERCULOSIS SALICYLATE SYNTHASE, MBTI, IN WITH AN INHIBITOR WITH ISOPROPYL R-GROUP MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGSALICYLATE SYNTHASE CHORISMATE BINDING ISOMERASE-ISOMERASINHIBITOR COMPLEX
Ref.: IMPLICATIONS OF BINDING MODE AND ACTIVE SITE FLEXIB INHIBITOR POTENCY AGAINST THE SALICYLATE SYNTHASE F MYCOBACTERIUM TUBERCULOSIS BIOCHEMISTRY V. 51 4868 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RVB A:451;
B:451;
C:451;
D:451;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 14 uM
266.247 C13 H14 O6 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ZA4 2.09 Å EC: 4.1.3.- M. TUBERCULOSIS SALICYLATE SYNTHASE MBTI IN COMPLEX WITH 5-( CYANOPHENYL)FURAN-2-CARBOXYLATE MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) SALICYLATE ISOCHORISMATE CHORISMATE MYCOBACTINS LYASE
Ref.: SHEDDING X-RAY LIGHT ON THE ROLE OF MAGNESIUM IN TH ACTIVITY OFMYCOBACTERIUM TUBERCULOSISSALICYLATE SYN (MBTI) FOR DRUG DESIGN. J.MED.CHEM. V. 63 7066 2020
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
2 6ZA4 ic50 = 6.3 uM M83 C12 H7 N O3 c1cc(cc(c1....
3 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
4 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
5 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
6 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
7 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
8 6ZA5 - SAL C7 H6 O3 c1ccc(c(c1....
9 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
10 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
2 6ZA4 ic50 = 6.3 uM M83 C12 H7 N O3 c1cc(cc(c1....
3 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
4 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
5 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
6 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
7 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
8 6ZA5 - SAL C7 H6 O3 c1ccc(c(c1....
9 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
10 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
2 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
3 6ZA4 ic50 = 6.3 uM M83 C12 H7 N O3 c1cc(cc(c1....
4 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
5 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
6 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
7 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
8 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
9 6ZA5 - SAL C7 H6 O3 c1ccc(c(c1....
10 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
11 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RVB; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 RVB 1 1
2 0GA 0.673469 0.931035
3 RVD 0.634615 0.84375
4 RVC 0.571429 0.83871
5 VAE 0.571429 0.83871
6 RVA 0.571429 0.83871
7 VCE 0.571429 0.83871
8 RVE 0.519231 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: RVB; Similar ligands found: 80
No: Ligand Similarity coefficient
1 3AD 0.9238
2 A8Q 0.9012
3 H7S 0.9003
4 ID8 0.8991
5 4E5 0.8985
6 IMB 0.8974
7 PUR 0.8970
8 EAJ 0.8968
9 DBS 0.8963
10 ADN 0.8959
11 FMC 0.8954
12 FMB 0.8950
13 TAL 0.8934
14 JMS 0.8927
15 5F1 0.8924
16 38B 0.8923
17 Y3J 0.8921
18 AD3 0.8913
19 M0N 0.8910
20 5FD 0.8887
21 A4B 0.8869
22 8OX 0.8858
23 8DA 0.8857
24 5UD 0.8848
25 5AD 0.8845
26 MZR 0.8842
27 NWW 0.8841
28 NNR 0.8822
29 NOS 0.8815
30 ARJ 0.8811
31 A4Q 0.8803
32 CTN 0.8798
33 2GD 0.8764
34 NOC 0.8763
35 TBN 0.8753
36 1DA 0.8752
37 2TU 0.8749
38 5CD 0.8746
39 5N5 0.8744
40 2FA 0.8744
41 0J2 0.8743
42 3L1 0.8738
43 MEX 0.8738
44 DIF 0.8738
45 PRH 0.8730
46 MTA 0.8723
47 IMH 0.8720
48 DUR 0.8720
49 AFX 0.8719
50 PZ8 0.8708
51 SQP 0.8705
52 DCZ 0.8697
53 HPR 0.8696
54 JOB 0.8690
55 RBV 0.8681
56 3TC 0.8678
57 SWF 0.8674
58 AUT 0.8673
59 TRP 0.8669
60 A7K 0.8668
61 AUV 0.8666
62 JO5 0.8663
63 UUA 0.8653
64 1SF 0.8642
65 EF2 0.8641
66 5I5 0.8624
67 LLT 0.8620
68 THM 0.8618
69 5ID 0.8615
70 J47 0.8609
71 KCH 0.8604
72 RWF 0.8602
73 MTP 0.8601
74 X29 0.8594
75 DKZ 0.8580
76 2B4 0.8570
77 WVV 0.8567
78 DKX 0.8555
79 DTR 0.8552
80 6MD 0.8552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ZA4; Ligand: M83; 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: 6za4.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6ZA4; Ligand: M83; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 6za4.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7Q PYR 26.1062
2 1I7Q PYR 26.1062
Pocket No.: 3; Query (leader) PDB : 6ZA4; Ligand: M83; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 6za4.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3R75 PYR 23.4513
Pocket No.: 4; Query (leader) PDB : 6ZA4; Ligand: M83; 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: 6za4.bio4) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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