MolNFT v1 · #159637 · protein

Crystal structure of mithramycin 3-side chain keto-reductase mtmw in complex with NAD+ and peg

6OW0: “Crystal structure of mithramycin 3-side chain keto-reductase mtmw in complex with NAD+ and peg”. X-ray diffraction, 1 ligand (NAP), 3 pockets (best druggability 0.80). MolNFT v1 #159637 on GenesisL1: 3D structure, binding sites and…

PDB: 6OW0
Type: protein
Length: 624 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mtmw
Ligands: NAP
Pockets: 3 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mtmw	protein	323	44% helix, 16% strand	—
B	Mtmw	protein	301	42% helix, 17% strand	—

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1166	0.80	0.81	98	PEG, NAP
2	503	0.65	0.77	56	NAP
3	57	0.32	0.76	17	empty

Interfaces

1 interface between chains.

A–B · 502 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

6OW0 · Crystal structure of mithramycin 3-side chain keto-reductase MtmW in complex with NAD+… · 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 6OW0 · PDBe 6OW0

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