MolNFT v1 · #60134 · protein

The crystal structure of RV2623 from mycobacterium tuberculosis

3CIS · Uncharacterized protein: “The crystal structure of RV2623 from mycobacterium tuberculosis”. X-ray diffraction, 2 ligands (ATP, MG), 20 pockets (best druggability 0.88). MolNFT v1 #60134 on GenesisL1: 3D structure, binding sites and…

PDB: 3CIS
Type: protein
Length: 2,300 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Uncharacterized protein
UniProt: O06189
Ligands: ATP, MG
Pockets: 20 · best druggability 0.88

Structure

x-ray diffraction · 7 distinct chains · 41% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D	Uncharacterized protein	protein	289	40% helix, 18% strand	O06189
B	Uncharacterized protein	protein	290	41% helix, 18% strand	O06189
C	Uncharacterized protein	protein	290	40% helix, 18% strand	O06189
E	Uncharacterized protein	protein	291	41% helix, 18% strand	O06189
F	Uncharacterized protein	protein	277	43% helix, 18% strand	O06189
G	Uncharacterized protein	protein	292	40% helix, 18% strand	O06189
H	Uncharacterized protein	protein	282	43% helix, 18% strand	O06189

Ligands and binding sites

ATP · Adenosine-5'-triphosphate · ligand · 16 copies · chains A, B, C, D, E, F, G, H
MG · Magnesium ion · metal · 16 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

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	872	0.88	0.91	149	MG, ATP
2	751	0.86	0.89	103	MG, ATP
3	551	0.85	0.91	98	MG, ATP
4	523	0.85	0.91	94	MG, ATP
5	351	0.81	0.91	57	MG, ATP

Interfaces

10 interfaces between chains.

C–D · 2239 Å² buried · 9 hydrogen bonds · protein-protein
A–B · 2235 Å² buried · 10 hydrogen bonds · protein-protein
G–H · 2013 Å² buried · 8 hydrogen bonds · protein-protein
E–F · 1757 Å² buried · 4 hydrogen bonds · protein-protein
E–G · 785 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

3CIS · The Crystal Structure of Rv2623 from Mycobacterium tuberculosis · 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 O06189
Elsewhere: RCSB PDB 3CIS · PDBe 3CIS · UniProt O06189

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