Structure of PDB 4ef9 Chain A Binding Site BS01

Receptor Information
>4ef9 Chain A (length=313) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPA
LREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSM
SGLSMRENVEMCKRLAAVATEKGVILELNLSCPNVPGKPQVAYDFDAMRQ
CLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGN
GLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGC
GGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRY
QTLDEFRGKVRTL
Ligand information
Ligand ID4NF
InChIInChI=1S/C7H6N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-5H,(H,8,12)
InChIKeyJMLSAESLDQZYBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01S=CNc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(ccc1NC=S)[N+](=O)[O-]
CACTVS 3.370[O-][N+](=O)c1ccc(NC=S)cc1
FormulaC7 H6 N2 O2 S
NameN-(4-nitrophenyl)thioformamide;
4-NITROPHENYL ISOTHIOCYANATE, bound form
ChEMBL
DrugBank
ZINCZINC000038846157
PDB chain4ef9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ef9 Target sites for the design of anti-trypanosomatid drugs based on the structure of dihydroorotate dehydrogenase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G101 L102 S103 M104 N107 V140 C150
Binding residue
(residue number reindexed from 1)		G102 L103 S104 M105 N108 V141 C151
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) K45 N69 L73 C132 N134 V135 K166 I195
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:4ef9, PDBe:4ef9, PDBj:4ef9
PDBsum4ef9
PubMed23116399
UniProtQ4QEW7

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