Receptor
PDB id Resolution Class Description Source Keywords
3RV9 2.14 Å EC: 4.1.3.- STRUCTURE OF A M. TUBERCULOSIS SALICYLATE SYNTHASE, MBTI, IN WITH AN INHIBITOR WITH ETHYL R-GROUP MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGCHORISMATE BINDING ISOMERASE-ISOMERASE INHIBITOR 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
RVD A:451;
B:451;
C:451;
D:451;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 12 uM
252.22 C12 H12 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: RVD; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 RVD 1 1
2 0GA 0.723404 0.9
3 RVB 0.634615 0.84375
4 RVC 0.581818 0.8125
5 VAE 0.581818 0.8125
6 RVA 0.581818 0.8125
7 VCE 0.581818 0.8125
8 RVE 0.56 0.787879
Similar Ligands (3D)
Ligand no: 1; Ligand: RVD; Similar ligands found: 112
No: Ligand Similarity coefficient
1 FMC 0.9231
2 3AD 0.9220
3 MZR 0.9179
4 PUR 0.9162
5 TBN 0.9133
6 TRP 0.9130
7 DUR 0.9116
8 LDC 0.9115
9 7D7 0.9111
10 AD3 0.9090
11 5N5 0.9089
12 5FD 0.9085
13 ADN 0.9084
14 A 0.9084
15 1DA 0.9074
16 5CD 0.9071
17 9DI 0.9071
18 A4D 0.9070
19 NOS 0.9060
20 FMB 0.9058
21 5AD 0.9056
22 DBS 0.9030
23 DTR 0.9023
24 H7S 0.9004
25 TIZ 0.8998
26 8OX 0.8990
27 HPR 0.8973
28 PRH 0.8973
29 5UD 0.8966
30 5ID 0.8961
31 MTA 0.8935
32 PZ8 0.8929
33 5F1 0.8928
34 ARJ 0.8922
35 RBV 0.8912
36 3TC 0.8910
37 4E5 0.8905
38 B2T 0.8886
39 LLT 0.8886
40 RAB 0.8884
41 TAL 0.8884
42 J47 0.8876
43 ZIQ 0.8870
44 3D1 0.8868
45 6MD 0.8868
46 7QV 0.8857
47 MDR 0.8856
48 Y3J 0.8854
49 NOC 0.8853
50 7R7 0.8852
51 MTP 0.8850
52 DCZ 0.8843
53 FM2 0.8841
54 0J2 0.8828
55 ACK 0.8818
56 RFZ 0.8816
57 5MD 0.8816
58 THU 0.8811
59 2FA 0.8810
60 FM1 0.8808
61 3L1 0.8806
62 CTN 0.8805
63 ETV 0.8805
64 EXR 0.8802
65 JGM 0.8800
66 IMH 0.8798
67 A8Q 0.8788
68 JOB 0.8782
69 THM 0.8780
70 ID8 0.8778
71 NWW 0.8777
72 GMP 0.8771
73 A4Q 0.8771
74 JO5 0.8758
75 LTT 0.8758
76 UUA 0.8757
77 ZEB 0.8756
78 5I5 0.8744
79 4UO 0.8741
80 2GD 0.8731
81 RPN 0.8725
82 3BH 0.8723
83 2B4 0.8715
84 M0N 0.8714
85 1A5 0.8711
86 38B 0.8709
87 A4B 0.8706
88 CC5 0.8706
89 CTE 0.8704
90 5BT 0.8704
91 EF2 0.8689
92 AFX 0.8687
93 1SF 0.8681
94 79W 0.8676
95 HBI 0.8669
96 EAJ 0.8669
97 DTE 0.8659
98 9FH 0.8644
99 CFE 0.8633
100 W23 0.8632
101 Z17 0.8629
102 0DN 0.8618
103 2FD 0.8611
104 6J3 0.8601
105 X6P 0.8598
106 DNB 0.8584
107 KCH 0.8573
108 DIF 0.8551
109 SNI 0.8549
110 WVV 0.8545
111 DDU 0.8544
112 3NF 0.8533
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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