Structure of PDB 4gys Chain A Binding Site BS01

Receptor Information

>4gys Chain A (length=460) Species: 391165 (Granulibacter bethesdensis CGDNIH1)

LSMTLEGIQAFLAQGGTIEQVVTEAYDRITRYGDKAVWIALRPREEVLAE
ARALDASPATGKPLYGVPFAVKDNIDVAGLPCSAACPAFTYEPDRDATVV
ARLRAAGAIVLGKTNLDQFATGLVGTRSPFGAPRCVFDQDYISGGSSSGS
AVAVAAGLVAFSLGTDTAGSGRVPAAFNNLVGVKPTKGLLSTSGVVPACR
SLDCVTVFAASVAEGTLIRRIAEGYDAADPYSRPSQKRRLPHVGLRVGVP
RQDQREFYGNTAYAALYQRALDEMISLDAELVEIDFAPFRDAAKLLYGGP
WVAERLEAVGDHLSRAPDSFDPVVRSIVETAKTLSAVDAFRGQYELAALT
QQANAQWARMDILLLPTAPTIHKVEAVMADPVRLNSQLGHYTNFVNLLDC
AAIAVPAGFIETGLPFGVTLVGPAFSDDSMALIADRLHRRLEPGYGQDRA
SLPDPVLEET

Ligand information

• Ligand ID: MLI
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
• InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-L
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341: [O-]C(=O)CC([O-])=O
  OpenEye OEToolkits 1.5.0: C(C(=O)[O-])C(=O)[O-]
• Formula: C3 H2 O4
• Name: MALONATE ION
• DrugBank: DB02201
• PDB chain: 4gys Chain A Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gys The Structure of Allophanate Hydrolase from Granulibacter bethesdensis Provides Insights into Substrate Specificity in the Amidase Signature Family.
• Resolution: 2.201 Å
• Binding residue (original residue number in PDB): A122 G124 S148 T169 A170 S172 Y299 R307
• Binding residue (residue number reindexed from 1): A120 G122 S146 T167 A168 S170 Y297 R305
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K74 S148 S149 T167 T169 A170 G171 S172 V175
• Catalytic site (residue number reindexed from 1): K72 S146 S147 T165 T167 A168 G169 S170 V173
• Enzyme Commision number: 3.5.1.54: allophanate hydrolase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004039 allophanate hydrolase activity
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:4gys, PDBe:4gys, PDBj:4gys
• PDBsum: 4gys
• PubMed: 23282241
• UniProt: Q0BRB0