Receptor
PDB id Resolution Class Description Source Keywords
6AI9 2.09 Å EC: 6.3.2.5 CAB2 MUTANT-H337A COMPLEX WITH PHOSPHOPANTOTHENATE SACCHAROMYCES CEREVISIAE PHOSPHOPANTOTHENATE--CYSTEINE LIGASE. COMPLEX PHOSPHOPANTOTLIGASE
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF THE CATALYTIC MECHANIS PHOSPHOPANTOTHENOYLCYSTEINE SYNTHETASE FROM SACCHAR CEREVISIAE. J. MOL. BIOL. V. 431 764 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAZ A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
299.215 C9 H18 N O8 P CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AIK 1.83 Å EC: 6.3.2.5 CAB2 MUTANT H337A COMPLEX WITH PHOSPHOPANTOTHENOYL-CMP SACCHAROMYCES CEREVISIAE PHOSPHOPANTOTHENATE--CYSTEINE LIGASE COMPLEX PHOSPHOPANTOTCMP LIGASE
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF THE CATALYTIC MECHANIS PHOSPHOPANTOTHENOYLCYSTEINE SYNTHETASE FROM SACCHAR CEREVISIAE. J. MOL. BIOL. V. 431 764 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6AIK - PMT C18 H30 N4 O15 P2 CC(C)(COP(....
2 6AIM - 9Z3 C12 H23 N2 O9 P S CC(C)(COP(....
3 6AI9 - PAZ C9 H18 N O8 P CC(C)(COP(....
4 6AIP - 9Z6 C15 H28 N3 O11 P S2 CC(C)(COP(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6AIK - PMT C18 H30 N4 O15 P2 CC(C)(COP(....
2 6AIM - 9Z3 C12 H23 N2 O9 P S CC(C)(COP(....
3 6AI9 - PAZ C9 H18 N O8 P CC(C)(COP(....
4 6AIP - 9Z6 C15 H28 N3 O11 P S2 CC(C)(COP(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6AIK - PMT C18 H30 N4 O15 P2 CC(C)(COP(....
2 6AIM - 9Z3 C12 H23 N2 O9 P S CC(C)(COP(....
3 6AI9 - PAZ C9 H18 N O8 P CC(C)(COP(....
4 6AIP - 9Z6 C15 H28 N3 O11 P S2 CC(C)(COP(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAZ; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 PAZ 1 1
2 PNS 0.666667 0.881356
3 9EF 0.655172 0.852459
4 9Z3 0.639344 0.929825
5 PAU 0.58 0.811321
6 H2V 0.575758 0.852459
7 N7E 0.575758 0.825397
8 PSR 0.567164 0.852459
9 9Z6 0.56338 0.868852
10 JQG 0.550725 0.881356
11 AFY 0.540541 0.791045
12 4PS 0.515152 0.881356
13 SH3 0.487179 0.746479
14 3B2 0.419355 0.693333
15 OPI 0.409091 0.745763
Similar Ligands (3D)
Ligand no: 1; Ligand: PAZ; Similar ligands found: 10
No: Ligand Similarity coefficient
1 P6T 0.8979
2 XDP 0.8954
3 RUB 0.8883
4 2FP 0.8782
5 CAP 0.8646
6 IR8 0.8639
7 XBP 0.8620
8 TD3 0.8607
9 OI7 0.8592
10 IL3 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AIK; Ligand: PMT; 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: 6aik.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6AIK; Ligand: PMT; 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: 6aik.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback