Receptor
PDB id Resolution Class Description Source Keywords
6aip 1.99 Å EC: 6.3.2.5 CAB2 MUTANT-H337A COMPLEX WITH PHOSPHOPANTOTHENOYLCYSTINE SACCHAROMYCES CEREVISIAE PHOSPHOPANTOTHENATE--CYSTEINE LIGASE COMPLEX PHOSPHOPANTOTHENOYLCYSTINE 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
9Z6 A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
521.5 C15 H28 N3 O11 P S2 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: 9Z6; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 9Z6 1 1
2 9Z3 0.662162 0.934426
3 PAZ 0.56338 0.868852
4 PNS 0.552632 0.919355
5 9EF 0.525641 0.861538
6 H2V 0.511905 0.920635
7 PSR 0.488372 0.890625
8 N7E 0.476744 0.835821
9 4PS 0.464286 0.919355
10 JQG 0.460674 0.888889
11 AFY 0.457447 0.828571
12 SH3 0.418367 0.76
Similar Ligands (3D)
Ligand no: 1; Ligand: 9Z6; 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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