MolNFT v1 · #177988 · protein

Crystal structure of nsrq M128I in complex with substrate analogue 7

7F11: “Crystal structure of nsrq M128I in complex with substrate analogue 7”. X-ray diffraction, 1 ligand (0ER), 4 pockets (best druggability 0.80). MolNFT v1 #177988 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7F11
Type: protein
Length: 276 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nsrq
UniProt: A0A2I1C3W8
Ligands: 0ER
Pockets: 4 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 42% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nsrq	protein	140	39% helix, 41% strand	A0A2I1C3W8
B	Nsrq	protein	136	38% helix, 43% strand	A0A2I1C3W8

Ligands and binding sites

0ER · Methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3, 6-bis(oxidanyl)benzoate · ligand · chains B

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

Pockets

4 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	211	0.80	0.93	34	0ER
2	113	0.80	0.98	24	empty
3	138	0.40	0.74	30	empty
4	61	0.39	0.79	14	empty

Interfaces

1 interface between chains.

A–B · 991 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

7F11 · Crystal structure of NsrQ M128I in complex with substrate analogue 7 · 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 7F11 · PDBe 7F11 · UniProt A0A2I1C3W8

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