Receptor
PDB id Resolution Class Description Source Keywords
3WQM 2.1 Å EC: 3.1.7.8_3.1.7.9 CRYSTAL STRUCTURE OF RV3378C WITH INHIBITOR BPH-629 MYCOBACTERIUM TUBERCULOSIS DITERPENE SYNTHASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE AND INHIBITION OF TUBERCULOSINOL SYNTHASE DECAPRENYL DIPHOSPHATE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS. J.AM.CHEM.SOC. V. 136 2892 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:405;
A:404;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
B29 A:401;
A:402;
Valid;
Valid;
none;
none;
Kd = 560 nM
448.3 C20 H18 O8 P2 c1ccc...
MG A:403;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WQM 2.1 Å EC: 3.1.7.8_3.1.7.9 CRYSTAL STRUCTURE OF RV3378C WITH INHIBITOR BPH-629 MYCOBACTERIUM TUBERCULOSIS DITERPENE SYNTHASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE AND INHIBITION OF TUBERCULOSINOL SYNTHASE DECAPRENYL DIPHOSPHATE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS. J.AM.CHEM.SOC. V. 136 2892 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KT8 - TIP n/a n/a
2 3WQM Kd = 560 nM B29 C20 H18 O8 P2 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KT8 - TIP n/a n/a
2 3WQM Kd = 560 nM B29 C20 H18 O8 P2 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KT8 - TIP n/a n/a
2 3WQM Kd = 560 nM B29 C20 H18 O8 P2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B29; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B29 1 1
2 B08 0.402597 0.829268
3 B28 0.402597 0.829268
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WQM; Ligand: B29; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3wqm.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WQM; Ligand: B29; Similar sites found: 66
This union binding pocket(no: 2) in the query (biounit: 3wqm.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.02654 0.41372 None
2 4F4S EFO 0.0279 0.40591 None
3 2PR5 FMN 0.002643 0.40226 None
4 2VBQ BSJ 0.002126 0.40112 None
5 1M5B BN1 0.002476 0.41905 1.14068
6 4IXW IXW 0.0006856 0.45297 1.1811
7 4F8L GAL 0.007412 0.46376 1.37931
8 1JQI FAD 0.002371 0.40197 1.66113
9 2F2U M77 0.0007854 0.44479 1.99336
10 2Z9V PXM 0.006524 0.41749 1.99336
11 3A1I UNU 0.008619 0.40312 1.99336
12 4COQ SAN 0.004079 0.43779 2.02429
13 1EYE PMM 0.00669 0.40323 2.14286
14 1JGS SAL 0.03526 0.41738 2.17391
15 1O9U ADZ 0.001366 0.48373 2.65781
16 1GEG GLC 0.01392 0.44431 2.73438
17 1SJW NGV 0.004048 0.40335 2.77778
18 3B9Z CO2 0.03756 0.41631 2.99003
19 3MAG 3MA 0.04446 0.41241 2.99003
20 2V5E SCR 0.01435 0.439 3
21 4E28 9MZ 0.005866 0.43058 3.65448
22 3PLN U5P 0.006326 0.41806 3.65448
23 4E28 0MZ 0.008809 0.41701 3.65448
24 2NUN ADP 0.01441 0.41652 3.65448
25 1F1V DHY 0.01122 0.40282 3.65448
26 2QLX RM4 0.003384 0.44817 3.7037
27 3TL1 JRO 0.006577 0.43877 3.77358
28 1RZM E4P 0.01767 0.41412 3.98671
29 1RZM PEP 0.0141 0.40317 3.98671
30 3CIP ATP 0.003765 0.40166 3.98671
31 2E1A MSE 0.001537 0.43851 4
32 3QV9 QV7 0.01229 0.41061 4.31894
33 2C5S AMP 0.009053 0.40668 4.35835
34 1N9L FMN 0.0007491 0.42129 4.58716
35 1FW1 GSH 0.0004485 0.44348 4.62963
36 3P3N AKG 0.002906 0.44451 4.65116
37 2NCD ADP 0.005578 0.42577 4.65116
38 2WA4 069 0.002744 0.41829 4.65116
39 3BY8 MLT 0.002248 0.45657 4.92958
40 3DGB MUC 0.002582 0.41932 4.98339
41 3B9Q MLI 0.0254 0.4119 4.98339
42 2W8Q SIN 0.04186 0.4021 4.98339
43 1RL4 BL5 0.01024 0.40315 5.31915
44 4FFS BIG 0.0009122 0.40301 5.43933
45 3ZPG 5GP 0.007652 0.44541 5.98007
46 2J5V PCA 0.03179 0.40923 5.98007
47 1YOA FMN 0.004488 0.47599 6.28931
48 1Z44 FMN 0.004664 0.4051 6.31229
49 2DPY ADP 0.02147 0.41189 6.64452
50 3SE5 ANP 0.01242 0.40426 6.70732
51 1LNX URI 0.01047 0.40871 7.40741
52 2RHQ GAX 0.001453 0.40009 7.48299
53 1Y42 TYR 0.01498 0.40205 7.6412
54 3F81 STT 0.01506 0.43031 7.65027
55 1QO0 BMD 0.002041 0.45151 8.30565
56 1PEA ACM 0.01911 0.41842 8.30565
57 1WDA BAG 0.005742 0.41487 8.30565
58 3LQV ADE 0.0168 0.40338 8.69565
59 1Y9Q MED 0.01449 0.4126 8.85417
60 1SS4 CIT 0.0004736 0.5735 9.15033
61 1SS4 GSH 0.02006 0.44519 9.15033
62 1GXU 2HP 0.01761 0.44047 9.89011
63 1TUV VK3 0.031 0.41409 11.4035
64 2FYU FDN 0.002887 0.40092 12.9568
65 2Q37 3AL 0.01822 0.40303 13.2597
66 1C1L GAL BGC 0.0009052 0.47524 13.8686
Feedback