MolNFT v1 · #114335 · protein

Crystal structure of HIP1 (RV2224C) mutant - S228DHA (dehydroalanine)

5BKM · Carboxylesterase a: “Crystal structure of HIP1 (RV2224C) mutant - S228DHA (dehydroalanine)”. X-ray diffraction, 2 pockets (best druggability 0.82). MolNFT v1 #114335 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5BKM
Type: protein
Length: 463 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carboxylesterase a
EC: 3.1.1.-
UniProt: P9WHR3
Pockets: 2 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Carboxylesterase a (EC 3.1.1.-)	protein	463	46% helix, 14% strand	P9WHR3

Pockets

2 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	720	0.82	0.86	86	empty
2	75	0.46	0.82	17	empty

Modifications

Observed in the structure: 5 disulfide, 1 modified (disulfide, nonstandard).

Compared structures

5BKM · Crystal Structure of Hip1 (Rv2224c) mutant - S228DHA (dehydroalanine) · the same entry in another collection · chain A against A, TM-score 1.00
P9WHR3 · AlphaFold monomer V2.0 prediction for carboxylesterase a (P9WHR3) · a predicted model of the same protein · 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 P9WHR3
Elsewhere: RCSB PDB 5BKM · PDBe 5BKM · UniProt P9WHR3

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