Structure of PDB 4ls2 Chain A Binding Site BS02

Receptor Information
>4ls2 Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVR
VLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRP
RVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNL
GKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRR
LLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIV
TNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIG
VGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQG
FGGVTDAIGADHRR
Ligand information
Ligand ID3XS
InChIInChI=1S/C18H15N3O3S/c1-24-14-7-4-6-12(9-14)16-11-25-18(20-16)21-19-10-13-5-2-3-8-15(13)17(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyCRNTYYFZANKWHU-VXLYETTFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cccc3
OpenEye OEToolkits 1.7.6COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3C(=O)O
CACTVS 3.385COc1cccc(c1)c2csc(NN=Cc3ccccc3C(O)=O)n2
CACTVS 3.385COc1cccc(c1)c2csc(N\N=C\c3ccccc3C(O)=O)n2
OpenEye OEToolkits 1.7.6COc1cccc(c1)c2csc(n2)NN=Cc3ccccc3C(=O)O
FormulaC18 H15 N3 O3 S
Name2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000098208473
PDB chain4ls2 Chain A Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ls2 Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A313
Resolution2.27 Å
Binding residue
(original residue number in PDB)		M43 P52 H56 A59 T63 R136 Y356 L359 T360 P364
Binding residue
(residue number reindexed from 1)		M11 P20 H24 A27 T31 R104 Y324 L327 T328 P332
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G119 N145 F149 S215 N217 T218 K255 N284
Catalytic site (residue number reindexed from 1) G87 N113 F117 S183 N185 T186 K223 N252
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:4ls2, PDBe:4ls2, PDBj:4ls2
PDBsum4ls2
PubMed
UniProtQ02127|PYRD_HUMAN Dihydroorotate dehydrogenase (quinone), mitochondrial (Gene Name=DHODH)

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