Structure of PDB 2d36 Chain A Binding Site BS01

Receptor Information
>2d36 Chain A (length=154) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAEVIKSIMRKFPLGVAIVTTNWKGELVGMTVNTFNSLSLNPPLVSFFAD
RMKGNDIPYKESKYFVVNFTDNEELFNIFALKPVKERFREIKYKEGIGGC
PILYDSYAYIEAKLYDTIDVGDHSIIVGEVIDGYQIRDNFTPLVYMNRKY
YKLS
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 chain2d36 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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PDB2d36 Crystal structures of the short-chain flavin reductase HpaC from Sulfolobus tokodaii strain 7 in its three states: NAD(P)(+)(-)free, NAD(+)(-)bound, and NADP(+)(-)bound
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M30 T31 V32 N33 T34 F48 A49 D50 K53 N55 F79 A80 R87 Y145
Binding residue
(residue number reindexed from 1)		M30 T31 V32 N33 T34 F48 A49 D50 K53 N55 F79 A80 R87 Y145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R51 S62 F65 V66 T70
Catalytic site (residue number reindexed from 1) R51 S62 F65 V66 T70
Enzyme Commision number 1.14.13.7: phenol 2-monooxygenase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0018662 phenol 2-monooxygenase activity
GO:0042602 riboflavin reductase (NADPH) activity

View graph for
Molecular Function
External links
PDB RCSB:2d36, PDBe:2d36, PDBj:2d36
PDBsum2d36
PubMed16618099
UniProtQ974C9

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