MolNFT v1 · #22446 · protein

4-chlorobenzoyl-CoA LIGASE/SYNTHETASE unliganded, selenomethionine

1T5H · 4-chlorobenzoyl CoA ligase: “4-chlorobenzoyl-CoA LIGASE/SYNTHETASE unliganded, selenomethionine”. X-ray diffraction, 1 ligand (CA), 4 pockets (best druggability 0.72). MolNFT v1 #22446 on GenesisL1: 3D structure, binding sites and…

PDB: 1T5H
Type: protein
Length: 498 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 4-chlorobenzoyl CoA ligase
EC: 6.2.1.33
UniProt: Q8GN86
Ligands: CA
Pockets: 4 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
X	4-chlorobenzoyl CoA ligase (EC 6.2.1.33)	protein	498	32% helix, 27% strand	Q8GN86

Ligands and binding sites

CA · Calcium ion · metal · chains X

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

Pockets

4 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	981	0.72	0.76	68	empty
2	65	0.36	0.77	13	empty
3	96	0.35	0.74	27	empty
4	67	0.31	0.75	17	empty

Modifications

Observed in the structure: 10 modified (engineered).

Compared structures

1T5H · 4-Chlorobenzoyl-CoA Ligase/Synthetase unliganded, selenomethionine · the same entry in another collection · chain X against X, 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 Q8GN86
Elsewhere: RCSB PDB 1T5H · PDBe 1T5H · UniProt Q8GN86

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