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Crystal structure of klebsiella pneumoniae fosfomycin resistance protein (fosakp) with inhibitor (ANY1) bound

Analyse Crystal structure of klebsiella pneumoniae fosfomycin resistance protein… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5WEW
Type: protein
Length: 1,094 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fosfomycin resistance protein
UniProt: W8UNW6
Ligands: A81, MN
Pockets: 16 · best druggability 0.71

Structure

x-ray diffraction · 5 distinct chains · 25% helix, 37% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Fosfomycin resistance protein	protein	140	26% helix, 36% strand	W8UNW6
B, G, H	Fosfomycin resistance protein	protein	141	26% helix, 38% strand	W8UNW6
C	Fosfomycin resistance protein	protein	138	27% helix, 36% strand	W8UNW6
D, F	Fosfomycin resistance protein	protein	137	27% helix, 36% strand	W8UNW6
E	Fosfomycin resistance protein	protein	119	18% helix, 41% strand	W8UNW6

Ligands and binding sites

A81 · 6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one) · ligand · 8 copies · chains A, B, C, D, E, F, G, H
MN · Manganese (II) ion · metal · 8 copies · chains A, B, C, D, E, F, G, H

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

Pockets

16 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	767	0.71	0.77	47	empty
2	653	0.68	0.77	49	MN, A81
3	227	0.66	0.84	24	empty
4	242	0.65	0.83	24	empty
5	257	0.65	0.83	24	empty

Interfaces

12 interfaces between chains.

G–H · 2723 Å² buried · 52 hydrogen bonds · protein-protein
C–D · 2685 Å² buried · 52 hydrogen bonds · protein-protein
A–B · 2685 Å² buried · 52 hydrogen bonds · protein-protein
E–F · 2644 Å² buried · 50 hydrogen bonds · protein-protein
B–H · 438 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

5WEW · Crystal structure of Klebsiella pneumoniae fosfomycin resistance protein (FosAKP) with… · 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 W8UNW6
Elsewhere: RCSB PDB 5WEW · PDBe 5WEW · UniProt W8UNW6

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