Structure of PDB 4rli Chain A Binding Site BS02

Receptor Information
>4rli Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIA
AGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVIN
RYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDY
AEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLR
RVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQG
ALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEK
IRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHR
Ligand information
Ligand ID3SH
InChIInChI=1S/C19H17ClN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyCVZNJBZNWNMDTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3
ACDLabs 12.01c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)c3ccccc3
OpenEye OEToolkits 1.7.6CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3
FormulaC19 H17 Cl N2 O2 S
Nameethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
ChEMBLCHEMBL3410596
DrugBank
ZINCZINC000263620331
PDB chain4rli Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4rli Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A048
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L46 Q47 P52 A55 H56 A59 L68 R136 L359 T360 P364
Binding residue
(residue number reindexed from 1)		L1 Q2 P7 A10 H11 A14 L23 R91 L314 T315 P319
Annotation score1
Binding affinityBindingDB: IC50=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) G119 N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) G74 N100 F104 S170 N172 T173 K210 N239
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4rli, PDBe:4rli, PDBj:4rli
PDBsum4rli
PubMed
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

[Back to BioLiP]