Receptor
PDB id Resolution Class Description Source Keywords
2FP2 1.64 Å EC: 5.4.99.5 SECRETED CHORISMATE MUTASE FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ALPHA-HELICAL ISOMERASE
Ref.: 1.6A CRYSTAL STRUCTURE OF THE SECRETED CHORISMATE MUTASE FROM MYCOBACTERIUM TUBERCULOSIS: NOVEL FOLD TOPOLOGY REVEALED J.MOL.BIOL. V. 357 1483 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TSA B:500;
Valid;
none;
submit data
228.199 C10 H12 O6 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FP2 1.64 Å EC: 5.4.99.5 SECRETED CHORISMATE MUTASE FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ALPHA-HELICAL ISOMERASE
Ref.: 1.6A CRYSTAL STRUCTURE OF THE SECRETED CHORISMATE MUTASE FROM MYCOBACTERIUM TUBERCULOSIS: NOVEL FOLD TOPOLOGY REVEALED J.MOL.BIOL. V. 357 1483 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2AO2 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2FP2 - TSA C10 H12 O6 C1[C@@H]2[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2AO2 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2FP2 - TSA C10 H12 O6 C1[C@@H]2[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2AO2 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2FP2 - TSA C10 H12 O6 C1[C@@H]2[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TSA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TSA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FP2; Ligand: TSA; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 2fp2.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UGW GSH 0.001777 0.46407 None
2 3KP6 SAL 0.005773 0.43708 None
3 3RV5 DXC 0.01148 0.43081 None
4 4UCC ZKW 0.01075 0.42225 None
5 2B96 ANN 0.001317 0.41844 None
6 2XRH NIO 0.01525 0.41061 None
7 4WG0 CHD 0.01584 0.41046 None
8 3WH2 FLC 0.02322 0.40951 None
9 4F4S EFO 0.01711 0.40898 None
10 4UMJ BFQ 0.02757 0.40321 None
11 3KO0 TFP 0.02584 0.40124 None
12 3HP9 CF1 0.01294 0.41564 1.20482
13 5IGL BMF 0.02425 0.40383 1.29032
14 1G27 BB1 0.0065 0.40154 1.80723
15 1XX4 BAM 0.007636 0.44804 2.40964
16 2V57 PRL 0.02666 0.40456 3.01205
17 3W54 RNB 0.01084 0.40229 3.01205
18 1XMY ROL 0.005512 0.42907 3.61446
19 4RW3 PLM 0.02588 0.42813 3.61446
20 5UC9 MYR 0.008363 0.42009 3.61446
21 1XM4 PIL 0.006995 0.41509 3.61446
22 1GJW GLC 0.015 0.41437 3.61446
23 5CX8 TG6 0.01755 0.41087 3.61446
24 5U98 1KX 0.03534 0.40503 3.61446
25 1VPD TLA 0.02169 0.40449 3.61446
26 1XMU ROF 0.01036 0.4032 3.61446
27 5OCA 9QZ 0.01173 0.43631 3.96825
28 3AQT RCO 0.00253 0.45378 4.21687
29 3G58 988 0.007377 0.41826 4.21687
30 5CX6 CDP 0.01569 0.41361 4.21687
31 3KU0 ADE 0.02695 0.40292 4.21687
32 1M2Z BOG 0.01468 0.40272 4.21687
33 4TV1 36M 0.02373 0.4017 4.21687
34 1XZ3 ICF 0.01773 0.43915 4.81928
35 2HFK E4H 0.00903 0.42316 4.81928
36 2BP1 FLC 0.01606 0.41192 4.81928
37 1BRW URA 0.02085 0.40634 4.81928
38 4GLW NMN 0.02406 0.40232 4.81928
39 3WCA FPS 0.01173 0.40165 4.81928
40 2ZWS PLM 0.003357 0.45719 5.42169
41 1LPD ADE 0.01617 0.40175 5.42169
42 2WR1 NAG 0.003777 0.40114 5.42169
43 5G3N X28 0.003143 0.41894 5.51181
44 5V4R MGT 0.0005313 0.50175 5.55556
45 2W1A TSA 0.000008858 0.4841 5.55556
46 2VWA PTY 0.006645 0.43872 5.94059
47 4MRP GSH 0.01413 0.43346 6.0241
48 2E2R 2OH 0.008166 0.41755 6.62651
49 3SQP 3J8 0.0178 0.41202 7.22892
50 4MA7 P2Z 0.04257 0.40235 7.22892
51 4MTI 2DX 0.02598 0.40059 7.82609
52 1MRH FMC 0.01474 0.41229 7.83133
53 5MES 7LT 0.003363 0.43008 8.43373
54 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.006799 0.42455 8.43373
55 1SR7 MOF 0.007563 0.41551 8.43373
56 5DCH 1YO 0.01734 0.41147 8.43373
57 4O4Z N2O 0.0315 0.40443 8.44156
58 5CHR 4NC 0.001012 0.47459 9.48905
59 4V3I ASP LEU THR ARG PRO 0.01607 0.41875 9.63855
60 2QES ADE 0.01884 0.40756 9.63855
61 4X8D AVI 0.01479 0.42248 10.241
62 2HHP FLC 0.0139 0.41246 10.241
63 4DR9 BB2 0.007202 0.40667 10.8434
64 3RET SAL 0.0000004554 0.60326 11.8812
65 3RET PYR 0.0000004554 0.60326 11.8812
66 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.007077 0.44352 12.0482
67 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.02136 0.41138 12.0482
68 1J78 OLA 0.00208 0.43463 14.4578
69 5HCN DAO 0.02084 0.4046 14.4578
70 4XCP PLM 0.02206 0.40629 15.6627
71 5MWE TCE 0.01197 0.41691 16.0494
72 4URX FK1 0.00328 0.4482 16.2651
73 3N7S 3N7 0.01051 0.43189 16.5217
74 5TDF ADE 0.0002715 0.51061 17.4699
75 1UO5 PIH 0.0002936 0.51953 32.3529
76 1ECM TSA 0.000000000004953 0.87622 39.4495
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