MolNFT v1 · #60102 · protein

Crystal structure of di-iron aurf with partially bound ligand

3CHT · P-aminobenzoate N-oxygenase: “Crystal structure of di-iron aurf with partially bound ligand”. X-ray diffraction, 2 ligands (FEO, 4NB), 6 pockets (best druggability 0.79). MolNFT v1 #60102 on GenesisL1: 3D structure, binding sites…

PDB: 3CHT
Type: protein
Length: 601 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: P-aminobenzoate N-oxygenase
UniProt: Q70KH9
Ligands: FEO, 4NB
Pockets: 6 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 69% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	P-aminobenzoate N-oxygenase	protein	301	68% helix, 1% strand	Q70KH9
B	P-aminobenzoate N-oxygenase	protein	300	69% helix, 1% strand	Q70KH9

Ligands and binding sites

FEO · Mu-oxo-diiron · ligand · 2 copies · chains A, B
4NB · 4-nitrobenzoic acid · ligand · chains A

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

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	727	0.79	0.83	82	4NB
2	546	0.78	0.85	62	empty
3	201	0.55	0.79	22	empty
4	55	0.36	0.79	11	empty
5	74	0.36	0.77	16	empty

Interfaces

1 interface between chains.

A–B · 1102 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

3CHT · Crystal Structure of Di-iron AurF with partially bound Ligand · 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 Q70KH9
Elsewhere: RCSB PDB 3CHT · PDBe 3CHT · UniProt Q70KH9

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