Structure of PDB 4m5p Chain A Binding Site BS02

Receptor Information
>4m5p Chain A (length=404) Species: 322104 (Scheffersomyces stipitis CBS 6054) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVKISPLKDSEAFQSIKVGNNTLQTKIVYPPTTRFRALEDHTPSDLQLQ
YYGDRSTFPGTLLITEATFVSPQASGWEGAAPGIWTDKHAKAWKVITDKV
HANGSFVSTQLCFLGRVADPAVMKTRGLNPVSASATYESDAAKEAAEAVG
NPVRALTTQEVKDLVYEAYTNAAQKAMDAGFDYIELHAAHGYLLDQFLQP
CTNQRTDEYGGSIENRARLILELIDHLSTIVGADKIGIRISPWATFQNMK
AHKDTVHPLTTFSYLVHELQQRADKGQGIAYISVVEPRVSGNVDVSEEDQ
AGDNEFVSKIWKGVILKAGNYSYDAPEFKTLKEDIADKRTLVGFSRYFTS
NPNLVWKLRDGIDLVPYDRNTFYSDNNYGYNTFSMDSEEVDKELEIKRVP
SAIE
Ligand information
Ligand ID23W
InChIInChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h6H,1,3H2,2H3
InChIKeyRFUCOAQWQVDBEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC)/C(=C)CO
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COC(=O)C(=C)CO
FormulaC5 H8 O3
Namemethyl 2-(hydroxymethyl)prop-2-enoate;
methyl 2-(hydroxymethyl)acrylate
ChEMBLCHEMBL1256639
DrugBank
ZINCZINC000036455542
PDB chain4m5p Chain A Residue 508 [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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PDB4m5p Residues Controlling Facial Selectivity in an Alkene Reductase and Semirational Alterations to Create Stereocomplementary Variants.
Resolution1.503 Å
Binding residue
(original residue number in PDB)		T35 W78 H188 Y193 G292 N293
Binding residue
(residue number reindexed from 1)		T34 W77 H187 Y192 G291 N292
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T35 H188 H191 Y193 R240 Q248
Catalytic site (residue number reindexed from 1) T34 H187 H190 Y192 R239 Q247
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4m5p, PDBe:4m5p, PDBj:4m5p
PDBsum4m5p
PubMed25068071
UniProtA3LT82

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