Structure of PDB 4xq6 Chain B Binding Site BS01

Receptor Information
>4xq6 Chain B (length=320) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMVAPVRRLLRRLLGPTDPVLASTVFGVRFPAPLGLAAGFDKDGTALS
SWGAMGFGYAEIGTVTAHPQPLFRLADDRALLNRMGFNNHGARALAIRLA
RHRPEIPIGVNIGKTKKTPAGDAVNDYRASARMVGPLASYLVVNVSSPNT
PGLRDLQAVESLRPILSAVRAETSTPVLVKIAPDLSDSDLDDIADLAVEL
DLAGIVATNTTVSRDGLTTPGVDRLGPGGISGPPLAQRAVQVLRRLYDRV
GDRLALISVGGIETADDAWERITAGASLLQGYTGFIYGGERWAKDIHEGI
ARRLHDGGFGSLHEAVGSAR
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 chain4xq6 Chain B Residue 402 [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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PDB4xq6 Crystal structure of Dihydroorotate Dehydrogenase form Mycobacterium Tuberculosis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A66 G67 T90 N115 N176 K212 N241 S263 G264 V291 G292 G293 G313 Y314 T315
Binding residue
(residue number reindexed from 1)		A40 G41 T64 N83 N144 K180 N209 S231 G232 V259 G260 G261 G281 Y282 T283
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N115 F119 S179 N181 T182 K212 N241
Catalytic site (residue number reindexed from 1) N83 F87 S147 N149 T150 K180 N209
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0106430 dihydroorotate dehydrogenase (quinone) activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006222 UMP biosynthetic process
GO:0009220 pyrimidine ribonucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xq6, PDBe:4xq6, PDBj:4xq6
PDBsum4xq6
PubMed
UniProtP9WHL1|PYRD_MYCTU Dihydroorotate dehydrogenase (quinone) (Gene Name=pyrD)

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