Receptor
PDB id Resolution Class Description Source Keywords
4BFW 2.27 Å EC: 2.7.1.33 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANK IN COMPLEX WITH A TRIAZOLE INHIBITORY COMPOUND (1E) AND PHOSPH MYCOBACTERIUM TUBERCULOSIS TRANSFERASE COA PATHWAY
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF COMP INHIBITING MYCOBACTERIUM TUBERCULOSIS PANK J.BIOL.CHEM. V. 288 18260 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:401;
A:401;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
ZVW B:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 0.05 uM
562.554 C27 H23 F5 N4 O2 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BFW 2.27 Å EC: 2.7.1.33 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANK IN COMPLEX WITH A TRIAZOLE INHIBITORY COMPOUND (1E) AND PHOSPH MYCOBACTERIUM TUBERCULOSIS TRANSFERASE COA PATHWAY
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF COMP INHIBITING MYCOBACTERIUM TUBERCULOSIS PANK J.BIOL.CHEM. V. 288 18260 2013
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4BFW ic50 = 0.05 uM ZVW C27 H23 F5 N4 O2 S C[C@@H](c1....
2 4BFU ic50 = 0.15 uM ZVU C20 H18 F4 N4 O S C[C@@H](c1....
3 2GET - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
4 4BFZ ic50 = 0.55 uM ZVZ C26 H27 N5 O2 CNC(=O)COc....
5 3AF1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 3AF2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3AEZ - PAZ C9 H18 N O8 P CC(C)(COP(....
8 4BFV ic50 = 0.14 uM ZVV C22 H23 F3 N4 O2 S Cc1ccccc1O....
9 2ZSD Ka = 212000 M^-1 COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 3AF3 - PAU C9 H17 N O5 CC(C)(CO)[....
11 4BFT ic50 = 1.13 uM ZVT C20 H20 Cl F N4 O2 S C[C@@H](c1....
12 2ZSE - FLC C6 H5 O7 C(C(=O)[O-....
13 2ZSA - PAZ C9 H18 N O8 P CC(C)(COP(....
14 4BFY ic50 = 0.12 uM ZVY C25 H24 N4 O3 c1ccnc(c1)....
15 3AF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 2GEV - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
17 2GES - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4BFW ic50 = 0.05 uM ZVW C27 H23 F5 N4 O2 S C[C@@H](c1....
2 4BFU ic50 = 0.15 uM ZVU C20 H18 F4 N4 O S C[C@@H](c1....
3 2GET - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
4 4BFZ ic50 = 0.55 uM ZVZ C26 H27 N5 O2 CNC(=O)COc....
5 3AF1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4BFW ic50 = 0.05 uM ZVW C27 H23 F5 N4 O2 S C[C@@H](c1....
2 4BFU ic50 = 0.15 uM ZVU C20 H18 F4 N4 O S C[C@@H](c1....
3 2GET - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
4 4BFZ ic50 = 0.55 uM ZVZ C26 H27 N5 O2 CNC(=O)COc....
5 3AF1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
6 3AF2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3AEZ - PAZ C9 H18 N O8 P CC(C)(COP(....
8 4BFV ic50 = 0.14 uM ZVV C22 H23 F3 N4 O2 S Cc1ccccc1O....
9 2ZSD Ka = 212000 M^-1 COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 3AF3 - PAU C9 H17 N O5 CC(C)(CO)[....
11 4BFT ic50 = 1.13 uM ZVT C20 H20 Cl F N4 O2 S C[C@@H](c1....
12 2ZSE - FLC C6 H5 O7 C(C(=O)[O-....
13 2ZSA - PAZ C9 H18 N O8 P CC(C)(COP(....
14 4BFY ic50 = 0.12 uM ZVY C25 H24 N4 O3 c1ccnc(c1)....
15 3AF0 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
16 2GEV - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
17 2GES - COK C23 H40 N7 O17 P3 S2 CC(C)(CO[P....
18 1SQ5 - PAU C9 H17 N O5 CC(C)(CO)[....
19 4NE2 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 4GI7 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 4F7W - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZVW; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ZVW 1 1
2 ZVU 0.514286 0.797101
3 ZVT 0.509259 0.9
4 ZVV 0.482143 0.913043
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BFW; Ligand: ZVW; 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: 4bfw.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BFW; Ligand: ZVW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bfw.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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