Structure of PDB 5ocs Chain A Binding Site BS01

Receptor Information
>5ocs Chain A (length=369) Species: 119219 (Cupriavidus metallidurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPHLFDPYRIGNLELANRIAIAPMCQYSAQEGNATDWHMIHLGQMALSGA
GLLIIEATAVSPEGRITPTDLGLYNDANEAALGRVLGAVRNHSPIAVTIQ
LAHAGRKASSEAPWDGGGQIRPDQPRGWQTFAPSAVPHAAGEVPPAALDK
AGMKKIRDDFVAAAKRAARLGIEGIEVHGAHGYLLHQFLSPIANHRTDEY
GGSLENRMRFPLEVFDAVREAFPAERPVWMRVSATDWVPNGWDIEGTIAL
SHELKARGSAAVHVSTGGVSPQQAIKIGPGYQVPYAQRVKAEVGLPTMAV
GLITEAEQAEAIIANNEADIISIARAMLYDPRWPWHAAAKLGASVNAPKQ
YWRSQPRGLEKLFKDAHFG
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 chain5ocs Chain A Residue 401 [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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PDB5ocs Structural investigation into the C-terminal extension of the ene-reductase from Ralstonia (Cupriavidus) metallidurans.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P23 M24 C25 A57 Q100 H178 H181 R231 V300 G301 L302 A324 R325
Binding residue
(residue number reindexed from 1)		P23 M24 C25 A57 Q100 H178 H181 R231 V300 G301 L302 A324 R325
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C25 H178 H181 Y183 R231 P239
Catalytic site (residue number reindexed from 1) C25 H178 H181 Y183 R231 P239
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:5ocs, PDBe:5ocs, PDBj:5ocs
PDBsum5ocs
PubMed28833623
UniProtQ1LDQ5

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