MolNFT v1 · #88709 · protein

Structure of imine reductase bcsired from bacillus cereus BAG3X2

4D3D: “Structure of imine reductase bcsired from bacillus cereus BAG3X2”. X-ray diffraction, 1 ligand (MG), 2 pockets (best druggability 0.71). MolNFT v1 #88709 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4D3D
Type: protein
Length: 571 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Imine reductase
EC: 1.5.1.3
Ligands: MG
Pockets: 2 · best druggability 0.71

Structure

x-ray diffraction · 2 distinct chains · 58% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Imine reductase (EC 1.5.1.3)	protein	285	58% helix, 15% strand	—
B	Imine reductase (EC 1.5.1.3)	protein	286	59% helix, 15% strand	—

Ligands and binding sites

MG · Magnesium ion · metal · chains A
P4C · O-acetaldehydyl-hexaethylene glycol · additive · 2 copies · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	662	0.71	0.78	47	MG, P4C
2	598	0.66	0.76	50	P4C

Interfaces

1 interface between chains.

A–B · 4230 Å² buried · 43 hydrogen bonds · protein-protein

Compared structures

4D3D · Structure of Imine Reductase BcSIRED from Bacillus cereus BAG3X2 · 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
Elsewhere: RCSB PDB 4D3D · PDBe 4D3D

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