MolNFT v1 · #79857 · protein

Crystal structure of dehydrosqualene synthase (crtm) from S. aureus complexed with bph-1162

3TFP: “Crystal structure of dehydrosqualene synthase (crtm) from S. aureus complexed with bph-1162”. X-ray diffraction, 2 ligands (03L, MG), 3 pockets (best druggability 0.77). MolNFT v1 #79857 on GenesisL1: 3D structure, binding sites and…

PDB: 3TFP
Type: protein
Length: 284 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dehydrosqualene synthase
EC: 2.5.1.-
UniProt: A9JQL9
Ligands: 03L, MG
Pockets: 3 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dehydrosqualene synthase (EC 2.5.1.-)	protein	284	75% helix, 0% strand	A9JQL9

Ligands and binding sites

03L · 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid · ligand · chains A
MG · Magnesium ion · metal · 2 copies · 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	587	0.77	0.83	56	MG, 03L
2	60	0.34	0.77	16	empty
3	57	0.31	0.76	10	empty

Compared structures

3TFP · Crystal Structure of Dehydrosqualene Synthase (CrtM) from S. aureus Complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
A9JQL9 · AlphaFold monomer V2.0 prediction for 4,4'-diapophytoene synthase (A9JQL9) · 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 A9JQL9
Elsewhere: RCSB PDB 3TFP · PDBe 3TFP · UniProt A9JQL9

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