MolNFT v1 · #89990 · protein

Thermostable phosphite dehydrogenase E175A/A176R in complex with NADP

4E5M: “Thermostable phosphite dehydrogenase E175A/A176R in complex with NADP”. X-ray diffraction, 1 ligand (NAP), 8 pockets (best druggability 0.70). MolNFT v1 #89990 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4E5M
Type: protein
Length: 657 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thermostable phosphite dehydrogenase
Ligands: NAP
Pockets: 8 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Thermostable phosphite dehydrogenase	protein	329	36% helix, 17% strand	—
B	Thermostable phosphite dehydrogenase	protein	328	36% helix, 17% strand	—

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B

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

Pockets

8 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	378	0.70	0.82	58	NAP
2	191	0.70	0.87	34	NAP
3	81	0.39	0.77	27	empty
4	74	0.39	0.78	23	empty
5	53	0.36	0.80	20	empty

Interfaces

1 interface between chains.

A–B · 2849 Å² buried · 33 hydrogen bonds · protein-protein

Compared structures

4E5M · Thermostable phosphite dehydrogenase E175A/A176R in complex with NADP · 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 4E5M · PDBe 4E5M

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