Structure of PDB 4ef8 Chain B Binding Site BS01

Receptor Information
>4ef8 Chain B (length=314) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTP
ALREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLS
MSGLSMRENVEMCKRLAAVATEKGVILELNLSCPNVPGKPQVAYDFDAMR
QCLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIG
NGLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFG
CGGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKR
YQTLDEFRGKVRTL
Ligand information
Ligand ID0FI
InChIInChI=1S/C7H7NS/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
InChIKeyUNRRVOATHRPYDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC=S
ACDLabs 12.01
CACTVS 3.370		S=CNc1ccccc1
FormulaC7 H7 N S
NameN-phenylthioformamide;
PHENYL ISOTHIOCYANATE, bound form
ChEMBL
DrugBank
ZINC
PDB chain4ef8 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ef8 Target sites for the design of anti-trypanosomatid drugs based on the structure of dihydroorotate dehydrogenase.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		L102 S103 M104 N107 C131 V140 C150
Binding residue
(residue number reindexed from 1)		L104 S105 M106 N109 C133 V142 C152
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K44 N68 L72 C131 N133 V134 K165 I194
Catalytic site (residue number reindexed from 1) K46 N70 L74 C133 N135 V136 K167 I196
Enzyme Commision number 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:0006106 fumarate metabolic 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:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ef8, PDBe:4ef8, PDBj:4ef8
PDBsum4ef8
PubMed23116399
UniProtQ4QEW7

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