Structure of PDB 7mx6 Chain AAA Binding Site BS02

Receptor Information
>7mx6 Chain AAA (length=306) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPA
LREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSM
SGLSMRENVEMCKRLAAVATEKGVILELNLSPQVAYDFDAMRQCLTAVSE
VYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGNGLVIDAE
TESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGCGGVYTGE
DAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRYQTLDEFR
GKVRTL
Ligand information
Ligand IDSNU
InChIInChI=1S/C10H10N2/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,11H2
InChIKeyNHLHWHRXMZZWGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccn(c1)c2ccc(cc2)N
CACTVS 3.370Nc1ccc(cc1)n2cccc2
ACDLabs 12.01c1(ccc(cc1)n2cccc2)N
FormulaC10 H10 N2
Name4-(1H-pyrrol-1-yl)aniline
ChEMBL
DrugBank
ZINCZINC000000159039
PDB chain7mx6 Chain AAA Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mx6 Leishmania major dihydroorotate dehydrogenase in complex with [4-(1H-pyrrol-1-yl)phenyl]methanol
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y142 F170 H174
Binding residue
(residue number reindexed from 1)		Y136 F164 H168
Annotation score1
Enzymatic activity
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:7mx6, PDBe:7mx6, PDBj:7mx6
PDBsum7mx6
PubMed
UniProtQ4QEW7

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