Structure of PDB 3oix Chain A Binding Site BS01

Receptor Information
>3oix Chain A (length=310) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSTHTTIGSFDFDNCLMNAAGVYCMTREELAAIDHSEAGSFVTKTGTLEE
RAGNPQPRYADTKLGSINSMGLPNLGINYYLDYVTELQKQPDSKNHFLSL
VGMSPEETHTILKMVEASKYQGLVELNLSCPNVPGKPQIAYDFETTDQIL
SEVFTYFTKPLGIKLPPYFDIVHFDQAAAIFNKYPLTFVNCINSIGNGLV
IEDETVVIKPKNGFGGIGGDYVKPTALANVHAFYKRLNPSIQIIGTGGVK
TGRDAFEHILCGASMVQIGTALHQEGPQIFKRITKELKAIMTEKGYETLE
DFRGKLNAMA
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 chain3oix Chain A Residue 400 [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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PDB3oix Structure of the putative dihydroorotate dehydrogenase from Streptococcus mutans
Resolution2.399 Å
Binding residue
(original residue number in PDB)		A20 A21 G22 T46 Y60 N69 M71 N128 K165 I193 N194 G219 G220 T247 G248 G249 G270 T271
Binding residue
(residue number reindexed from 1)		A19 A20 G21 T45 Y59 N68 M70 N127 K164 I192 N193 G218 G219 T246 G247 G248 G269 T270
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K45 N69 L73 C131 N133 V134 K165 I193
Catalytic site (residue number reindexed from 1) K44 N68 L72 C130 N132 V133 K164 I192
Enzyme Commision number 1.3.-.-
1.3.98.1: dihydroorotate oxidase (fumarate).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004152 dihydroorotate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:1990663 dihydroorotate dehydrogenase (fumarate) activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006222 UMP biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oix, PDBe:3oix, PDBj:3oix
PDBsum3oix
PubMed21301083
UniProtQ8DVA1

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