Structure of PDB 4yil Chain A Binding Site BS03

Receptor Information
>4yil Chain A (length=397) Species: 27292 (Saccharomyces pastorianus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVKDFKPQALGDTNLFKPIKIGNNELLHRAVIPPLTRMRALHPGNIPNR
DWAVEYYTQRAQRPGTMIITEGAFISPQAGGYDNAPGVWSEEQMVEWTKI
FNAIHEKKSFVWVQLAVLGWAAFPDNLARDGLRYDSASDNVFMDAEQEAK
AKKANNPQHSLTKDEIKQYIKEYVQAAKNSIAAGADGVEIHSANGYLLNQ
FLDPHSNTRTDEYGGSIENRARFTLEVVDALVEAIGHEKVGLRLSPYGVF
NSMSGGAETGIVAQYAYVAGELEKRAKAGKRLAFVHLVEPRVTNPFLTEG
EGEYEGGSNDFVYSIWKGPVIRAGNFALHPEVVREEVKDKRTLIGYGRFF
ISNPDLVDRLEKGLPLNKYDRDTFYQMSAHGYIDYPTYEEALKLGWD
Ligand information
Ligand ID4D3
InChIInChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+
InChIKeySKAOSLYCNKRRPS-RMKNXTFCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COC(=O)[C@H]=C(C#N)c1ccc(cc1)F
CACTVS 3.385COC(=O)C=C(C#N)c1ccc(F)cc1
CACTVS 3.385COC(=O)\C=C(/C#N)c1ccc(F)cc1
OpenEye OEToolkits 1.9.2COC(=O)/C=C(\C#N)/c1ccc(cc1)F
OpenEye OEToolkits 1.9.2COC(=O)C=C(C#N)c1ccc(cc1)F
FormulaC11 H8 F N O2
Namemethyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
ChEMBL
DrugBank
ZINCZINC000263621043
PDB chain4yil Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4yil Opposite Enantioselectivity in the Bioreduction of (Z)-beta-Aryl-beta-cyanoacrylates Mediated by the Tryptophan 116 Mutants of Old Yellow Enzyme 1: Synthetic Approach to (R)- and (S)-beta-Aryl-gamma-lactams
Resolution1.461 Å
Binding residue
(original residue number in PDB)		T37 G72 F74 Y82 A116 N194 Y196 Y375
Binding residue
(residue number reindexed from 1)		T37 G72 F74 Y82 A116 N194 Y196 Y375
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T37 H191 N194 Y196 R243 N251
Catalytic site (residue number reindexed from 1) T37 H191 N194 Y196 R243 N251
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4yil, PDBe:4yil, PDBj:4yil
PDBsum4yil
PubMed
UniProtQ02899|OYE1_SACPS NADPH dehydrogenase 1 (Gene Name=OYE1)

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