MolNFT v1 · #67030 · protein

Crystal structure of 2-dehydropantoate 2-reductase from methylococcus capsulatus

3I83: “Crystal structure of 2-dehydropantoate 2-reductase from methylococcus capsulatus”. X-ray diffraction, 4 pockets (best druggability 0.72). MolNFT v1 #67030 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3I83
Type: protein
Length: 597 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 2-dehydropantoate 2-reductase
EC: 1.1.1.169
UniProt: Q604L6
Pockets: 4 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 46% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	2-dehydropantoate 2-reductase (EC 1.1.1.169)	protein	310	45% helix, 19% strand	Q604L6
B	2-dehydropantoate 2-reductase (EC 1.1.1.169)	protein	287	47% helix, 20% strand	Q604L6

Ligands and binding sites

ACY · Acetic acid · additive · chains A

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

Pockets

4 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	706	0.72	0.78	61	empty
2	683	0.70	0.78	60	ACY
3	77	0.32	0.74	16	empty
4	67	0.28	0.73	21	empty

Interfaces

1 interface between chains.

A–B · 1065 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

3I83 · Crystal structure of 2-dehydropantoate 2-reductase from Methylococcus capsulatus · 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 Q604L6
Elsewhere: RCSB PDB 3I83 · PDBe 3I83 · UniProt Q604L6

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