MolNFT v1 · #169033 · protein

Transition metal inhibition and structural refinement of the M. tuberculosis esterase, RV0045C

6WYM · Possible hydrolase: “Transition metal inhibition and structural refinement of the M. tuberculosis esterase, RV0045C”. X-ray diffraction, 1 ligand (CL), 3 pockets (best druggability 0.72). MolNFT v1 #169033 on GenesisL1: 3D…

PDB: 6WYM
Type: protein
Length: 291 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Possible hydrolase
UniProt: I6XU97
Ligands: CL
Pockets: 3 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Possible hydrolase	protein	291	42% helix, 18% strand	I6XU97

Ligands and binding sites

CL · Chloride ion · ion · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	731	0.72	0.78	63	CL
2	70	0.36	0.77	16	empty
3	58	0.33	0.76	11	empty

Compared structures

6WYM · Transition metal inhibition and structural refinement of the M. tuberculosis esterase… · the same entry in another collection · chain A against A, TM-score 1.00
I6XU97 · AlphaFold monomer V2.0 prediction for esterase RV0045C (I6XU97) · a predicted model of the same protein · chain A against A, TM-score 0.93

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 I6XU97
Elsewhere: RCSB PDB 6WYM · PDBe 6WYM · UniProt I6XU97

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