Structure of PDB 3fjo Chain A Binding Site BS01

Receptor Information
>3fjo Chain A (length=603) Species: 9606,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRDIAQVVTENNKNYLVLYASQTGTAEDYAKKFSKELVAKFNLNVMCADV
ENYDFESLNDVPVIVSIFISTYGEGDFPDGAVNFEDFICNAEAGALSNLR
YNMFGLGNSTYEFFNGAAKKAEKHLSAAGAIRLGKLGEADDGAGTTDEDY
MAWKDSILEVLKDELGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRL
KSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYES
GDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTS
YRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELY
LSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHP
NSVHICAVVVEYETKAGRINKGVATNWLRAKEPARALVPMFVRKSQFRLP
FKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDE
DYLYREELAQFHRDGALTQLNVAFSRHKVYVQHLLKQDREHLWKLIEGGA
HIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLD
VWS
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 chain3fjo Chain A Residue 751 [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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PDB3fjo Structure of the open conformation of a functional chimeric NADPH cytochrome P450 reductase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S67 Q68 T69 T71 A72 S116 T117 Y118 G153 N154 Y157 F160
Binding residue
(residue number reindexed from 1)		S21 Q22 T23 T25 A26 S70 T71 Y72 G107 N108 Y111 F114
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y436 S437 C609 D654 W656
Catalytic site (residue number reindexed from 1) Y390 S391 C555 D600 W602
Enzyme Commision number 1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0003958 NADPH-hemoprotein reductase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:3fjo, PDBe:3fjo, PDBj:3fjo
PDBsum3fjo
PubMed19483672
UniProtP16435|NCPR_HUMAN NADPH--cytochrome P450 reductase (Gene Name=POR);
P16603|NCPR_YEAST NADPH--cytochrome P450 reductase (Gene Name=NCP1)

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