MolNFT v1 · #57501 · protein

Crystal structure of homocitrate synthase from thermus thermophilus complexed with lys

3A9I: “Crystal structure of homocitrate synthase from thermus thermophilus complexed with lys”. X-ray diffraction, 2 ligands (LYS, CO), 3 pockets (best druggability 0.55). MolNFT v1 #57501 on GenesisL1: 3D structure, binding sites and…

PDB: 3A9I
Type: protein
Length: 347 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Homocitrate synthase
EC: 2.3.3.14
UniProt: O87198
Ligands: LYS, CO
Pockets: 3 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Homocitrate synthase (EC 2.3.3.14)	protein	347	48% helix, 14% strand	O87198

Ligands and binding sites

LYS · Lysine · ligand · chains A
CO · Cobalt (II) ion · metal · 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	142	0.55	0.82	26	CO, LYS
2	212	0.46	0.74	20	empty
3	84	0.34	0.74	22	empty

Compared structures

3A9I · Crystal structure of homocitrate synthase from Thermus thermophilus complexed with Lys · the same entry in another collection · chain A against A, TM-score 1.00
O87198 · AlphaFold monomer V2.0 prediction for homocitrate synthase (O87198) · a predicted model of the same protein · chain A against A, TM-score 0.85

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 O87198
Elsewhere: RCSB PDB 3A9I · PDBe 3A9I · UniProt O87198

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