Receptor
PDB id Resolution Class Description Source Keywords
3RV8 2.29 Å EC: 4.1.3.- STRUCTURE OF A M. TUBERCULOSIS SALICYLATE SYNTHASE, MBTI, IN WITH AN INHIBITOR WITH CYCLOPROPYL 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
RVC A:451;
B:451;
C:451;
D:451;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 12 uM
264.231 C13 H12 O6 c1cc(...
VCE C:1451;
 Valid;
 none;
 Ki = 12 uM
264.231 C13 H12 O6 c1cc(...
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: RVC; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 RVC 1 1
2 VCE 1 1
3 0GA 0.615385 0.896552
4 RVD 0.581818 0.8125
5 VAE 0.578947 0.866667
6 RVA 0.578947 0.866667
7 RVB 0.571429 0.83871
8 RVE 0.5 0.83871
Ligand no: 2; Ligand: VCE; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 RVC 1 1
2 VCE 1 1
3 0GA 0.615385 0.896552
4 RVD 0.581818 0.8125
5 VAE 0.578947 0.866667
6 RVA 0.578947 0.866667
7 RVB 0.571429 0.83871
8 RVE 0.5 0.83871
Similar Ligands (3D)
Ligand no: 1; Ligand: RVC; Similar ligands found: 57
No: Ligand Similarity coefficient
1 3AD 0.9266
2 ADN 0.9029
3 AD3 0.8995
4 H7S 0.8961
5 ARJ 0.8921
6 MZR 0.8887
7 5FD 0.8881
8 NOC 0.8869
9 PUR 0.8868
10 NOS 0.8851
11 ID8 0.8837
12 MTA 0.8818
13 CTN 0.8807
14 Y3J 0.8806
15 DIF 0.8798
16 2FA 0.8797
17 3D1 0.8795
18 5N5 0.8789
19 RPP 0.8775
20 5CD 0.8755
21 5AD 0.8747
22 1DA 0.8743
23 5UD 0.8736
24 A4D 0.8735
25 DBS 0.8735
26 1SF 0.8716
27 MCF 0.8714
28 PRH 0.8714
29 FMB 0.8702
30 HPR 0.8701
31 VBC 0.8698
32 ZAS 0.8697
33 2GD 0.8681
34 SGP 0.8680
35 FMC 0.8674
36 MTP 0.8672
37 T3P 0.8671
38 4OZ 0.8664
39 RPN 0.8664
40 5ID 0.8650
41 5F1 0.8640
42 JO5 0.8635
43 29E 0.8624
44 AFX 0.8624
45 PZ8 0.8618
46 RFZ 0.8611
47 3TC 0.8609
48 RBV 0.8604
49 EAJ 0.8597
50 NWQ 0.8597
51 MEX 0.8593
52 M0N 0.8561
53 HO4 0.8558
54 17C 0.8554
55 KCH 0.8552
56 AOC 0.8551
57 NWW 0.8533
Ligand no: 2; Ligand: VCE; Similar ligands found: 66
No: Ligand Similarity coefficient
1 3AD 0.9215
2 ADN 0.9078
3 AD3 0.9028
4 ACE TRP 0.8994
5 5FD 0.8990
6 FMC 0.8978
7 PF1 0.8922
8 MTA 0.8917
9 NOS 0.8909
10 PUR 0.8896
11 MZR 0.8874
12 H7S 0.8868
13 TBN 0.8866
14 5N5 0.8866
15 5AD 0.8865
16 ARJ 0.8862
17 NNR 0.8858
18 2FA 0.8847
19 FMB 0.8837
20 DBM 0.8827
21 2GD 0.8817
22 1SF 0.8807
23 Y3J 0.8803
24 ZAS 0.8801
25 5CD 0.8798
26 5F1 0.8794
27 RPP 0.8794
28 EKH 0.8793
29 A4D 0.8790
30 MCF 0.8779
31 FTU 0.8777
32 3D1 0.8764
33 NOC 0.8763
34 0J2 0.8749
35 IMH 0.8745
36 DBS 0.8745
37 VBC 0.8742
38 8OX 0.8728
39 PRH 0.8713
40 CTN 0.8712
41 TMP 0.8709
42 HPR 0.8700
43 BNY 0.8694
44 5UD 0.8692
45 MTP 0.8658
46 RBV 0.8651
47 ID8 0.8647
48 X2M 0.8646
49 2B8 0.8638
50 PZ8 0.8634
51 HO4 0.8633
52 AOC 0.8632
53 6U5 0.8625
54 6ZW 0.8624
55 GMP 0.8620
56 RFZ 0.8615
57 AUV 0.8614
58 AFX 0.8613
59 Z8B 0.8601
60 EAJ 0.8578
61 5ID 0.8566
62 SNI 0.8560
63 MG7 0.8553
64 WVV 0.8544
65 RPN 0.8542
66 DIF 0.8540
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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