MolNFT v1 · #59169 · protein

Crystal structure of marr

3BPX · Transcriptional regulator: “Crystal structure of marr”. X-ray diffraction, 2 ligands (SAL, NA), 3 pockets (best druggability 0.71). MolNFT v1 #59169 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3BPX
Type: protein
Length: 285 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transcriptional regulator
UniProt: O26413
Ligands: SAL, NA
Pockets: 3 · best druggability 0.71

Structure

x-ray diffraction · 2 distinct chains · 69% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transcriptional regulator	protein	147	68% helix, 11% strand	O26413
B	Transcriptional regulator	protein	138	70% helix, 12% strand	O26413

Ligands and binding sites

SAL · 2-hydroxybenzoic acid · ligand · 2 copies · chains A, B
NA · Sodium ion · metal · 6 copies · chains A, B

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

Pockets

3 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	580	0.71	0.79	53	SAL
2	110	0.53	0.83	23	SAL
3	56	0.33	0.77	10	empty

Interfaces

1 interface between chains.

A–B · 2643 Å² buried · 25 hydrogen bonds · protein-protein

Compared structures

3BPX · Crystal Structure of MarR · 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 O26413
Elsewhere: RCSB PDB 3BPX · PDBe 3BPX · UniProt O26413

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