Structure of PDB 3zws Chain A Binding Site BS02

Receptor Information
>3zws Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLMPTLQGLLDPESAHRLAVRFTSLGLLARFQDSDMLEVRVLGHKFRNPV
GIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQA
VINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAA
EDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERD
GLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAG
LQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDA
LEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGA
DHRR
Ligand information
Ligand IDAVQ
InChIInChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3
InChIKeyVQASKKWJQGYGRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
OpenEye OEToolkits 1.9.2Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
ACDLabs 12.01Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C
FormulaC13 H10 Cl2 N4 O S
Name2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
ChEMBLCHEMBL2177858
DrugBank
ZINCZINC000095578227
PDB chain3zws Chain A Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zws Factors Influencing the Specificity of Inhibitor Binding to the Human and Malaria Parasite Dihydroorotate Dehydrogenases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		M43 Q47 A55 H56 A59 F98 Y356 L359 T360 P364
Binding residue
(residue number reindexed from 1)		M3 Q7 A15 H16 A19 F56 Y314 L317 T318 P322
Annotation score1
Binding affinityMOAD: ic50=0.051uM
Enzymatic activity
Catalytic site (original residue number in PDB) G119 N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) G77 N103 F107 S173 N175 T176 K213 N242
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004151 dihydroorotase activity
GO:0004152 dihydroorotate dehydrogenase activity
GO:0005515 protein binding
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:0006225 UDP biosynthetic process
GO:0009220 pyrimidine ribonucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005829 cytosol
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:3zws, PDBe:3zws, PDBj:3zws
PDBsum3zws
PubMed22621375
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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