MolNFT v1 · #124310 · protein

Crystal structure of the aromatic sensor domain of mopr in complex with ocresol

5KBG: “Crystal structure of the aromatic sensor domain of mopr in complex with ocresol”. X-ray diffraction, 2 ligands (JZ0, ZN), 6 pockets (best druggability 0.45). MolNFT v1 #124310 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5KBG
Type: protein
Length: 405 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mopr
UniProt: Q43965
Ligands: JZ0, ZN
Pockets: 6 · best druggability 0.45

Structure

x-ray diffraction · 2 distinct chains · 50% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mopr	protein	203	50% helix, 23% strand	Q43965
B	Mopr	protein	202	50% helix, 24% strand	Q43965

Ligands and binding sites

JZ0 · o-cresol · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	88	0.45	0.80	20	empty
2	59	0.37	0.79	15	empty
3	64	0.37	0.78	15	empty
4	67	0.35	0.77	17	empty
5	71	0.35	0.76	13	empty

Interfaces

1 interface between chains.

A–B · 2413 Å² buried · 34 hydrogen bonds · protein-protein

Compared structures

5KBG · Crystal structure of the aromatic sensor domain of mopr in complex with ocresol · the same entry in another collection · chain A against A, TM-score 1.00
Q43965 · AlphaFold monomer V2.0 prediction for phenol regulator mopr (Q43965) · a predicted model of the same protein · chain A against A, TM-score 0.91

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 Q43965
Elsewhere: RCSB PDB 5KBG · PDBe 5KBG · UniProt Q43965

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