MolNFT v1 · #79378 · protein

Engineering of organophosphate hydrolase by computational design and directed evolution

3T1G: “Engineering of organophosphate hydrolase by computational design and directed evolution”. X-ray diffraction, 2 ligands (ZN, CA), 2 pockets (best druggability 0.73). MolNFT v1 #79378 on GenesisL1: 3D structure, binding sites and…

PDB: 3T1G
Type: protein
Length: 349 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Organophosphate hydrolase
EC: 3.-.-.-
UniProt: P03958
Ligands: ZN, CA
Pockets: 2 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Organophosphate hydrolase (EC 3.-.-.-)	protein	349	53% helix, 14% strand	P03958

Ligands and binding sites

ZN · Zinc ion · metal · 4 copies · chains A
CA · Calcium ion · metal · chains A

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	268	0.73	0.86	39	empty
2	142	0.54	0.81	19	empty

Compared structures

3T1G · Engineering of organophosphate hydrolase by computational design and directed evolution · the same entry in another collection · chain A against A, TM-score 1.00
P03958 · AlphaFold monomer V2.0 prediction for adenosine deaminase (P03958) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P03958
Elsewhere: RCSB PDB 3T1G · PDBe 3T1G · UniProt P03958

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