Structure of PDB 7bmi Chain A Binding Site BS03

Receptor Information
>7bmi Chain A (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPKLLNKFDKTIKAELDAAEKLRKRGKIEEAVNAFKELVRKYPQSPRARY
GKAQCEDDLAEKRRSNEVLRGAIETYQEVASLPDVPADLLKLSLKRRSDR
QQFLGHMRGSLLTLQRLVQLFPNDTSLKNDLGVGYLLIGDNDNAKKVYEE
VLSVTPNDGFAKVHYGFILKAQNKIAESIPYLKEGIESGDPGTDDGRFYF
HLGDAMQRVGNKEAYKWYELGHKRGHFASVWQRSLYNVNGLKAQPWWTPK
ETGYTELVKSLERNWKLIRDEGLAVMDKAKGLFLPEDENLREKGDWSQFT
LWQQGRRNENACKGAPKTCTLLEKFPETTGCRRGQIKYSIMHPGTHVWPH
TGPTNCRLRMHLGLVIPKEGCKIRCANETKTWEEGKVLIFDDSFEHEVWQ
DASSFRLIFIVDVWHPELTPQQRRSLPAI
Ligand information
Ligand IDU4B
InChIInChI=1S/C7H4FNO4/c8-4-3(6(10)11)1-2-9-5(4)7(12)13/h1-2H,(H,10,11)(H,12,13)
InChIKeyIEQUQLPYQQVCNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(c(c1C(=O)O)F)C(=O)O
CACTVS 3.385OC(=O)c1ccnc(C(O)=O)c1F
FormulaC7 H4 F N O4
Name3-fluoranylpyridine-2,4-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7bmi Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7bmi Fluorinated derivatives of pyridine-2,4-dicarboxylate are potent inhibitors of human 2-oxoglutarate dependent oxygenases
Resolution1.66 Å
Binding residue
(original residue number in PDB)		W625 S668 M670 H679 R688 H690 F719 H725 V727 R735
Binding residue
(residue number reindexed from 1)		W296 S339 M341 H350 R359 H361 F390 H396 V398 R406
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.11.16: peptide-aspartate beta-dioxygenase.
Gene Ontology
Molecular Function
GO:0062101 peptidyl-aspartic acid 3-dioxygenase activity
Biological Process
GO:0018193 peptidyl-amino acid modification
GO:0042264 peptidyl-aspartic acid hydroxylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7bmi, PDBe:7bmi, PDBj:7bmi
PDBsum7bmi
PubMed
UniProtQ12797|ASPH_HUMAN Aspartyl/asparaginyl beta-hydroxylase (Gene Name=ASPH)

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