MolNFT v1 · #6561 · protein

Complex with 4-hydroxy-trans-aconitate

1FGH · Aconitase: “Complex with 4-hydroxy-trans-aconitate”. X-ray diffraction, 2 ligands (SF4, ATH), 9 pockets (best druggability 0.73). MolNFT v1 #6561 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1FGH
Type: protein
Length: 753 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aconitase
EC: 4.2.1.3
UniProt: P20004
Ligands: SF4, ATH
Pockets: 9 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aconitase (EC 4.2.1.3)	protein	753	35% helix, 21% strand	P20004

Ligands and binding sites

SF4 · Iron/sulfur cluster · ligand · chains A
ATH · 4-hydroxy-aconitate ion · ligand · chains A

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

Pockets

9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	68	0.73	0.98	25	SF4, ATH
2	60	0.71	0.97	25	empty
3	303	0.61	0.79	45	empty
4	264	0.55	0.77	43	empty
5	117	0.47	0.79	21	empty

Compared structures

1FGH · Complex with 4-hydroxy-trans-aconitate · the same entry in another collection · chain A against A, TM-score 1.00
P20004 · AlphaFold monomer V2.0 prediction for aconitate hydratase, mitochondrial (P20004) · 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 P20004
Elsewhere: RCSB PDB 1FGH · PDBe 1FGH · UniProt P20004

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