MolNFT v1 · #78289 · protein

Structure of a putative esterase RV1847/MT1895 from mycobacterium tuberculosis

3S4K: “Structure of a putative esterase RV1847/MT1895 from mycobacterium tuberculosis”. X-ray diffraction, 2 ligands (CL, SO4), 2 pockets (best druggability 0.66). MolNFT v1 #78289 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3S4K
Type: protein
Length: 248 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative esterase RV1847/MT1895
EC: 3.1.2.-
UniProt: P95162
Ligands: CL, SO4
Pockets: 2 · best druggability 0.66

Structure

x-ray diffraction · 1 distinct chain · 23% helix, 48% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Putative esterase RV1847/MT1895 (EC 3.1.2.-)	protein	124	23% helix, 48% strand	P95162

Ligands and binding sites

CL · Chloride ion · ion · 4 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains A, B
EDO · 1,2-ethanediol · additive · 4 copies · chains A, B

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	171	0.66	0.86	26	EDO
2	193	0.62	0.83	29	EDO

Interfaces

1 interface between chains.

A–B · 1131 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

3S4K · Structure of a putative esterase Rv1847/MT1895 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 P95162
Elsewhere: RCSB PDB 3S4K · PDBe 3S4K · UniProt P95162

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