MolNFT v1 · #178198 · protein

AKR4C17 in complex with NADP+ and glyphosate

7F7M · AKR4-2: “AKR4C17 in complex with NADP+ and glyphosate”. X-ray diffraction, 3 ligands (NAP, GPJ, SO4), 5 pockets (best druggability 0.69). MolNFT v1 #178198 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7F7M
Type: protein
Length: 618 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: AKR4-2
UniProt: A0A5J6VLZ7
Ligands: NAP, GPJ, SO4
Pockets: 5 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	AKR4-2	protein	309	43% helix, 17% strand	A0A5J6VLZ7

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
GPJ · Glyphosate · ligand · chains A
SO4 · Sulfate ion · ion · 2 copies · chains B

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

Pockets

5 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	564	0.69	0.78	63	GPJ, NAP
2	239	0.66	0.83	44	SO4, NAP
3	58	0.34	0.78	15	empty
4	66	0.33	0.75	12	empty
5	70	0.32	0.74	13	empty

Interfaces

1 interface between chains.

A–B · 559 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

7F7M · AKR4C17 in complex with NADP+ and glyphosate · 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 A0A5J6VLZ7
Elsewhere: RCSB PDB 7F7M · PDBe 7F7M · UniProt A0A5J6VLZ7

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