Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PMT B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
604.396 C18 H30 N4 O15 P2 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: PMT; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 PMT 1 1
2 CDP 0.554455 0.85
3 C5P 0.540816 0.860759
4 C 0.540816 0.860759
5 CAR 0.540816 0.860759
6 CDM 0.535714 0.878049
7 C2G 0.53211 0.8625
8 HF4 0.52381 0.85
9 CTP 0.52381 0.85
10 7XL 0.504587 0.875
11 0RC 0.490909 0.9
12 2TM 0.486239 0.841463
13 CDP MG 0.481132 0.825
14 CDC 0.474138 0.880952
15 C5G 0.466102 0.851852
16 A7R 0.460317 0.797619
17 1AA 0.456 0.821429
18 NCC 0.451852 0.876543
19 FN5 0.451128 0.835294
20 CXY 0.45 0.851852
21 CSF 0.448529 0.835294
22 CDP RB0 0.434426 0.829268
23 2AA 0.433824 0.742574
24 FZQ 0.431034 0.75
25 HQ5 0.428571 0.791209
26 YSC 0.427419 0.723404
27 CTN 0.41 0.75
28 AR3 0.41 0.75
29 I5A 0.405941 0.716049
30 C5P SIA 0.404255 0.853659
31 16B 0.40367 0.807229
32 GPC 0.401408 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: PMT; 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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