MolNFT v1 · #68398 · protein

Crystal structure of PHZA/B from burkholderia cepacia R18194 in complex with (S)-5-bromo-2-(piperidin-3-YLAMINO)BENZOIC acid

3JUP · Phenazine biosynthesis protein A/B: “Crystal structure of PHZA/B from burkholderia cepacia R18194 in complex with…”. X-ray diffraction, 1 ligand (AKD), 4 pockets (best druggability 0.83). MolNFT v1 #68398 on GenesisL1: 3D structure…

PDB: 3JUP
Type: protein
Length: 314 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phenazine biosynthesis protein A/B
UniProt: Q396C9
Ligands: AKD
Pockets: 4 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 35% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Phenazine biosynthesis protein A/B	protein	157	34% helix, 35% strand	Q396C9

Ligands and binding sites

AKD · 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate · ligand · 2 copies · chains A, 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	228	0.83	0.96	31	AKD
2	217	0.83	0.96	31	AKD
3	77	0.49	0.83	25	empty
4	61	0.37	0.79	16	empty

Interfaces

1 interface between chains.

A–B · 2217 Å² buried · 28 hydrogen bonds · protein-protein

Compared structures

3JUP · Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with… · 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 Q396C9
Elsewhere: RCSB PDB 3JUP · PDBe 3JUP · UniProt Q396C9

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