Structure of PDB 4qai Chain A Binding Site BS01

Receptor Information
>4qai 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
HANGSFVSTQLIFLGRVADPAVMKTRGLNPVSASATYESDAAKEAAEAVG
NPVRALTTQEVKDLVYEAYTNAAQKAMDAGFDYIELHAAHGYLLDQFLQP
CTNQRTDEYGGSIENRARLILELIDHLSTIVGADKIGIRISPWATFQNMK
AHKDTVHPLTTFSYLVHELQQRADKGQGIAYISVVEPRVSGNVDVSEEDQ
AGDNEFVSKIWKGVILKAGNYSYDAPEFKTLKEDIADKRTLVGFSRYFTS
NPNLVWKLRDGIDLVPYDRNTFYSDNNYGYNTFSMDSEEVDKELEIKRVP
SAIE
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain4qai Chain A Residue 501 [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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PDB4qai Residues Controlling Facial Selectivity in an Alkene Reductase and Semirational Alterations to Create Stereocomplementary Variants.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		P33 T34 T35 A68 Q111 R240 V290 N293 G320 N321 S346 R347 F373 Y374
Binding residue
(residue number reindexed from 1)		P32 T33 T34 A67 Q110 R239 V289 N292 G319 N320 S345 R346 F372 Y373
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:4qai, PDBe:4qai, PDBj:4qai
PDBsum4qai
PubMed25068071
UniProtA3LT82

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