MolNFT v1 · #48354 · protein

Structural genomics, the crystal structure of the N-terminal domain of a transcriptional regulator from streptomyces coelicolor A3(2)

2PQQ · Putative transcriptional regulator: “Structural genomics, the crystal structure of the N-terminal domain of a transcriptional regulator from…”. X-ray diffraction, 2 pockets (best druggability 0.75). MolNFT v1 #48354 on GenesisL1: 3D…

PDB: 2PQQ
Type: protein
Length: 574 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative transcriptional regulator
UniProt: Q9XA42
Pockets: 2 · best druggability 0.75

Structure

x-ray diffraction · 4 distinct chains · 32% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative transcriptional regulator	protein	147	34% helix, 31% strand	Q9XA42
B	Putative transcriptional regulator	protein	144	29% helix, 33% strand	Q9XA42
C	Putative transcriptional regulator	protein	140	31% helix, 32% strand	Q9XA42
D	Putative transcriptional regulator	protein	143	31% helix, 31% strand	Q9XA42

Ligands and binding sites

FMT · Formic acid · additive · 3 copies · chains A, C, D

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

Pockets

2 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	940	0.75	0.78	83	empty
2	974	0.73	0.77	77	empty

Interfaces

6 interfaces between chains.

A–D · 1406 Å² buried · 17 hydrogen bonds · protein-protein
B–C · 1395 Å² buried · 12 hydrogen bonds · protein-protein
B–D · 876 Å² buried · 19 hydrogen bonds · protein-protein
A–C · 706 Å² buried · 13 hydrogen bonds · protein-protein
A–B · 479 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 14 modified (engineered).

Compared structures

2PQQ · Structural Genomics, the crystal structure of the N-terminal domain of a transcriptional… · 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 Q9XA42
Elsewhere: RCSB PDB 2PQQ · PDBe 2PQQ · UniProt Q9XA42

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