MolNFT v1 · #58519 · protein

Crystal structure of the streptomyces coelicolor tetr family protein actr in complex with actinorhodin

3B6A · Actr protein: “Crystal structure of the streptomyces coelicolor tetr family protein actr in complex with actinorhodin”. X-ray diffraction, 1 ligand (ZCT), 16 pockets (best druggability 0.83). MolNFT v1 #58519 on GenesisL1: 3D…

PDB: 3B6A
Type: protein
Length: 1,688 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Actr protein
UniProt: Q53901
Ligands: ZCT
Pockets: 16 · best druggability 0.83

Structure

x-ray diffraction · 2 distinct chains · 71% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	Actr protein	protein	213	71% helix, 0% strand	Q53901
B, D, F, H	Actr protein	protein	209	71% helix, 0% strand	Q53901

Ligands and binding sites

ZCT · 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid · ligand · 8 copies · chains A, B, C, D, E, F, G, H

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

Pockets

16 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	895	0.83	0.85	88	ZCT
2	836	0.82	0.84	63	ZCT
3	762	0.82	0.85	71	ZCT
4	1013	0.82	0.83	92	ZCT
5	1091	0.81	0.82	92	ZCT

Interfaces

10 interfaces between chains.

A–B · 2072 Å² buried · 20 hydrogen bonds · protein-protein
E–F · 2071 Å² buried · 20 hydrogen bonds · protein-protein
G–H · 2063 Å² buried · 17 hydrogen bonds · protein-protein
C–D · 2052 Å² buried · 19 hydrogen bonds · protein-protein
A–D · 533 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

3B6A · Crystal structure of the Streptomyces coelicolor TetR family protein ActR 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 Q53901
Elsewhere: RCSB PDB 3B6A · PDBe 3B6A · UniProt Q53901

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