MolNFT v1 · #177985 · protein

Crystal structure of isomerase nsrq F58A in complex with substrate analogue

7F0Y: “Crystal structure of isomerase nsrq F58A in complex with substrate analogue”. X-ray diffraction, 1 ligand (0BJ), 5 pockets (best druggability 0.83). MolNFT v1 #177985 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7F0Y
Type: protein
Length: 282 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nsrq
UniProt: A0A2I1C3W8
Ligands: 0BJ
Pockets: 5 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Nsrq	protein	141	40% helix, 41% strand	A0A2I1C3W8

Ligands and binding sites

0BJ · methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate · ligand · 2 copies · chains A, 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	186	0.83	0.96	28	0BJ
2	289	0.82	0.92	36	0BJ
3	132	0.40	0.74	31	empty
4	97	0.38	0.76	15	empty
5	50	0.28	0.75	13	empty

Interfaces

1 interface between chains.

A–B · 995 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

7F0Y · Crystal structure of isomerase NsrQ F58A in complex with substrate analogue · 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 A0A2I1C3W8
Elsewhere: RCSB PDB 7F0Y · PDBe 7F0Y · UniProt A0A2I1C3W8

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