Receptor
PDB id Resolution Class Description Source Keywords
6AIM 2.04 Å EC: 6.3.2.5 CAB2 MUTANT H337A COMPLEX WITH PHOSPHOPANTOTHENATE-CYSTEINE SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) COMPLEX PHOSPHOPANTOTHENATE--CYSTEINE LIGASE
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
9Z3 A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
402.358 C12 H23 N2 O9 P S CC(C)...
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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: 9Z3; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 9Z3 1 1
2 PNS 0.671875 0.949153
3 9Z6 0.662162 0.934426
4 PAZ 0.639344 0.929825
5 9EF 0.61194 0.887097
6 4PS 0.555556 0.949153
7 H2V 0.546667 0.918033
8 N7E 0.546667 0.859375
9 PSR 0.539474 0.918033
10 JQG 0.525641 0.916667
11 AFY 0.518072 0.850746
12 SH3 0.488372 0.777778
13 PNY 0.42029 0.779661
14 OPI 0.418919 0.783333
Similar Ligands (3D)
Ligand no: 1; Ligand: 9Z3; Similar ligands found: 0
No: Ligand Similarity coefficient
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
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