Structure of PDB 8uxu Chain I Binding Site BS01

Receptor Information
>8uxu Chain I (length=317) Species: 1831 (Rhodococcus sp. (in: high G+C Gram-positive bacteria)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEYTNTFKVAAVQAQPVWFDAAKTVDKTVSNIAEAARNGCELVAFPEVFI
PGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVV
VGISERDGGSLYMTQLIIDADGQLVARRRKLKPTHVERSVYGEGNGSDIS
VYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPA
FGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCENEEQRKLIGRGG
GFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRP
DVLSLNFNQRRTTPVNT
Ligand information
Ligand IDHBX
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		O=Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=O
FormulaC7 H6 O
Namebenzaldehyde
ChEMBLCHEMBL15972
DrugBank
ZINCZINC000000895145
PDB chain8uxu Chain I Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uxu Cryo-EM structure of bacterial nitrilase reveals insight into oligomerization, substrate recognition, and catalysis.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		Y54 W59 E138 C165 W166 M192 L194 F202
Binding residue
(residue number reindexed from 1)		Y53 W58 E137 C164 W165 M191 L193 F201
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:8uxu, PDBe:8uxu, PDBj:8uxu
PDBsum8uxu
PubMed38615726
UniProtA4LA85

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