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Crystal structure of M.TUBERCULOSIS RV0081

Analyse Crystal structure of M.TUBERCULOSIS RV0081 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6JMI
Type: protein
Length: 375 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Uncharacterized hth-type transcriptional regulator RV0081
UniProt: P9WMI7
Ligands: SO4
Pockets: 4 · best druggability 0.46

Structure

x-ray diffraction · 4 distinct chains · 64% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Uncharacterized hth-type transcriptional regulator RV0081	protein	100	63% helix, 12% strand	P9WMI7
B	Uncharacterized hth-type transcriptional regulator RV0081	protein	96	64% helix, 13% strand	P9WMI7
C	Uncharacterized hth-type transcriptional regulator RV0081	protein	96	64% helix, 13% strand	P9WMI7
D	Uncharacterized hth-type transcriptional regulator RV0081	protein	83	66% helix, 2% strand	P9WMI7

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B, C, D

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

Pockets

4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	152	0.46	0.76	17	empty
2	60	0.44	0.82	15	empty
3	60	0.41	0.81	12	empty
4	64	0.34	0.76	12	empty

Interfaces

6 interfaces between chains.

B–C · 1629 Å² buried · 12 hydrogen bonds · protein-protein
A–D · 1595 Å² buried · 14 hydrogen bonds · protein-protein
C–D · 318 Å² buried · 2 hydrogen bonds · protein-protein
A–B · 173 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 111 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

6JMI · Crystal structure of M.tuberculosis Rv0081 · the same entry in another collection · chain D against D, TM-score 1.00
P9WMI7 · AlphaFold monomer V2.0 prediction for uncharacterized hth-type transcriptional regulator… · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P9WMI7
Elsewhere: RCSB PDB 6JMI · PDBe 6JMI · UniProt P9WMI7

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