MolNFT v1 · #83923 · protein

Crystal structure of imp-1 metallo-beta-lactamase complexed with a 3- aminophtalic acid inhibitor

3WXC: “Crystal structure of imp-1 metallo-beta-lactamase complexed with a 3- aminophtalic acid inhibitor”. X-ray diffraction, 2 ligands (C93, ZN), 3 pockets (best druggability 0.50). MolNFT v1 #83923 on GenesisL1: 3D structure, binding…

PDB: 3WXC
Type: protein
Length: 433 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: Q79MP6
Ligands: C93, ZN
Pockets: 3 · best druggability 0.50

Structure

x-ray diffraction · 2 distinct chains · 27% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	217	27% helix, 32% strand	Q79MP6
B	Beta-lactamase (EC 3.5.2.6)	protein	216	27% helix, 32% strand	Q79MP6

Ligands and binding sites

C93 · 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · 4 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	167	0.50	0.77	30	C93
2	142	0.48	0.78	23	C93
3	56	0.41	0.81	13	empty

Compared structures

3WXC · Crystal Structure of IMP-1 metallo-beta-lactamase complexed with a 3-aminophtalic acid… · 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 Q79MP6
Elsewhere: RCSB PDB 3WXC · PDBe 3WXC · UniProt Q79MP6

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