MolNFT v1 · #144767 · protein

Crystal structure of klebsiella pneumoniae fosfomycin resistance protein (fosakp) with inhibitor (ANY2) bound

6C3U · Fosa family fosfomycin resistance glutathione transferase: “Crystal structure of klebsiella pneumoniae fosfomycin resistance protein (fosakp) with inhibitor (ANY2) bound”. X-ray diffraction, 2 ligands (NY2, MN), 8 pockets (best…

PDB: 6C3U
Type: protein
Length: 551 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fosa family fosfomycin resistance glutathione transferase
UniProt: A0A086IRG1
Ligands: NY2, MN
Pockets: 8 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 27% helix, 35% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Fosa family fosfomycin resistance glutathione transferase	protein	138	27% helix, 35% strand	A0A086IRG1
D	Fosa family fosfomycin resistance glutathione transferase	protein	137	27% helix, 35% strand	A0A086IRG1

Ligands and binding sites

NY2 · 3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one · ligand · 4 copies · chains A, B, C, D
MN · Manganese (II) ion · metal · 4 copies · chains A, B, C, D
GOL · Glycerol · additive · chains B, C

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

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	685	0.72	0.79	65	NY2, MN, GOL
2	278	0.68	0.83	24	empty
3	275	0.67	0.83	25	empty
4	379	0.65	0.79	33	empty
5	97	0.50	0.82	22	NY2

Interfaces

4 interfaces between chains.

C–D · 2745 Å² buried · 52 hydrogen bonds · protein-protein
A–B · 2724 Å² buried · 51 hydrogen bonds · protein-protein
B–C · 554 Å² buried · 6 hydrogen bonds · protein-protein
B–D · 58 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

6C3U · 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 A0A086IRG1
Elsewhere: RCSB PDB 6C3U · PDBe 6C3U · UniProt A0A086IRG1

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