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Crystal structure of S. aureus fabi in complex with NADP and triclosan (P1)

Analyse Crystal structure of S. aureus fabi in complex with NADP and triclosan (P1) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4ALI
Type: protein
Length: 2,038 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-[acyl-carrier-protein] reductase [NADPH]
EC: 1.3.1.10
UniProt: Q7A6D8
Ligands: NAP, TCL, GLU
Pockets: 20 · best druggability 0.89

Structure

x-ray diffraction · 2 distinct chains · 51% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D	Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10)	protein	254	51% helix, 15% strand	Q7A6D8
B, C, E, F, G, H	Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10)	protein	255	51% helix, 15% strand	Q7A6D8

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 8 copies · chains A, E, B, C, D, F, G, H
TCL · Triclosan · ligand · 8 copies · chains A, B, C, D, E, F, G, H
GLU · Glutamic acid · ligand · 7 copies · chains A, E, B, C, F, G

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1164	0.89	0.91	97	NAP, TCL
2	1140	0.85	0.86	65	empty
3	1144	0.85	0.86	65	empty
4	507	0.82	0.88	46	NAP, TCL
5	505	0.82	0.88	50	NAP, TCL

Interfaces

15 interfaces between chains.

C–D · 1809 Å² buried · 38 hydrogen bonds · protein-protein
G–H · 1799 Å² buried · 43 hydrogen bonds · protein-protein
A–B · 1783 Å² buried · 41 hydrogen bonds · protein-protein
E–F · 1782 Å² buried · 39 hydrogen bonds · protein-protein
B–C · 1430 Å² buried · 26 hydrogen bonds · protein-protein

Compared structures

4ALI · Crystal structure of S. aureus FabI in complex with NADP and triclosan (P1) · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q7A6D8
Elsewhere: RCSB PDB 4ALI · PDBe 4ALI · UniProt Q7A6D8

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