Structure of PDB 2hay Chain C Binding Site BS01

Receptor Information
>2hay Chain C (length=216) Species: 301447 (Streptococcus pyogenes serotype M1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIHHQIQQALHFRTAVRVYKEEKISDEDLALILDAAWLSPSSIGLEGWRF
VVLDNKPIKEEIKPFAWGAQYQLETASHFILLIAEKHARYDSPAIKNSLL
RRGIKEGDGLNSRLKLYESFQKEDMDMADNPRALFDWTAKQTYIALGNMM
MTAALLGIDTCPIEGFHYDKVNHILAKHNVIDLEKEGIASMLSLGYRLRD
PAQVRKPKEEVMSVVK
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 chain2hay Chain C Residue 704 [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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PDB2hay The Crystal Structure of the Putative NAD(P)H-Flavin Oxidoreductase from Streptococcus pyogenes M1 GAS
Resolution2.11 Å
Binding residue
(original residue number in PDB)		R16 T17 A18 R20 G71 C164 P165 I166 E167 G168 R210
Binding residue
(residue number reindexed from 1)		R13 T14 A15 R17 G68 C161 P162 I163 E164 G165 R205
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q75 E167
Catalytic site (residue number reindexed from 1) Q72 E164
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2hay, PDBe:2hay, PDBj:2hay
PDBsum2hay
PubMed
UniProtQ9A120

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