MolNFT v1 · #101278 · protein

Crystal structure of proline utilization a (puta) from geobacter sulfurreducens pca in complex with L-tetrahydro-2-furoic acid

4NMA · Proline dehydrogenase and delta-1-pyrroline-5-carboxylate…: “Crystal structure of proline utilization a (puta) from geobacter sulfurreducens pca in complex with…”. X-ray diffraction, 2 ligands (FAD, TFB), 20 pockets (best…

PDB: 4NMA
Type: protein
Length: 1,956 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Proline dehydrogenase and delta-1-pyrroline-5-carboxylate dehydrogenase
EC: 1.5.99.8, 1.5.1.12, 1.2.1.88
UniProt: Q746X3
Ligands: FAD, TFB
Pockets: 20 · best druggability 0.87

Structure

x-ray diffraction · 2 distinct chains · 48% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Proline dehydrogenase and delta-1-pyrroline-5-carboxylate dehydrogenase (EC 1.5.99.8, 1.5.1.12, 1.2.1.88)	protein	977	48% helix, 17% strand	Q746X3
B	Proline dehydrogenase and delta-1-pyrroline-5-carboxylate dehydrogenase (EC 1.5.99.8, 1.5.1.12, 1.2.1.88)	protein	979	48% helix, 17% strand	Q746X3

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
TFB · Tetrahydrofuran-2-carboxylic acid · ligand · 2 copies · chains A, B
EDO · 1,2-ethanediol · additive · 20 copies · chains A, B

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

Pockets

20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	798	0.87	0.90	116	EDO
2	745	0.86	0.90	109	EDO
3	441	0.85	0.92	44	FAD, TFB
4	435	0.84	0.92	43	FAD, TFB
5	336	0.84	0.94	46	empty

Interfaces

1 interface between chains.

A–B · 4402 Å² buried · 70 hydrogen bonds · protein-protein

Analyse

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Every structure of UniProt Q746X3
Elsewhere: RCSB PDB 4NMA · PDBe 4NMA · UniProt Q746X3

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