Structure of PDB 4oxx Chain A Binding Site BS01

Receptor Information
>4oxx Chain A (length=153) Species: 57706 (Citrobacter braakii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNALILYGTETGNAEACATTISQVLADTVDTKVHDLADMTPRAMLDSGAD
LIVFATATYGEGEFAGGGAAFFETLRETKPDLSGLRFAVFGLGDSYYTTF
NQAGATAATILASLGGTQVGDTARHDTSSGDDPAATAAEWAREILTALAT
PAV
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 chain4oxx Chain A Residue 200 [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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PDB4oxx Crystal structure of cindoxin, the P450cin redox partner.
Resolution1.21 Å
Binding residue
(original residue number in PDB)		T9 E10 T11 N13 A14 A57 T58 Y59 G93 D94 Y97 T98 T99 F100 N101
Binding residue
(residue number reindexed from 1)		T9 E10 T11 N13 A14 A57 T58 Y59 G93 D94 Y97 T98 T99 F100 N101
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003958 NADPH-hemoprotein reductase activity
GO:0010181 FMN binding
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4oxx, PDBe:4oxx, PDBj:4oxx
PDBsum4oxx
PubMed24533927
UniProtQ8VQF4|CINC_CITBR Cindoxin (Gene Name=cinC)

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