Research workbench

Carbonyl reductase complexed with NADPH and 2-propanol

Analyse Carbonyl reductase complexed with NADPH and 2-propanol in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1CYD
Type: protein
Length: 968 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carbonyl reductase
EC: 1.1.1.184
UniProt: P08074
Ligands: NDP
Pockets: 14 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Carbonyl reductase (EC 1.1.1.184)	protein	242	51% helix, 17% strand	P08074

Ligands and binding sites

NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
IPA · Isopropyl alcohol · additive · 4 copies · chains A, B, C, D

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

Pockets

14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1175	0.83	0.84	95	empty
2	407	0.76	0.85	42	NDP, IPA
3	388	0.76	0.86	42	NDP, IPA
4	375	0.75	0.86	43	NDP, IPA
5	377	0.75	0.85	41	NDP, IPA

Interfaces

6 interfaces between chains.

C–D · 1771 Å² buried · 17 hydrogen bonds · protein-protein
A–B · 1761 Å² buried · 16 hydrogen bonds · protein-protein
A–D · 1285 Å² buried · 18 hydrogen bonds · protein-protein
B–C · 1275 Å² buried · 19 hydrogen bonds · protein-protein
B–D · 254 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

1CYD · Carbonyl reductase complexed with NADPH and 2-propanol · the same entry in another collection · chain D against D, TM-score 1.00
P08074 · AlphaFold monomer V2.0 prediction for carbonyl reductase [NADPH] 2 (P08074) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P08074
Elsewhere: RCSB PDB 1CYD · PDBe 1CYD · UniProt P08074

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