Structure of PDB 7bmj Chain C Binding Site BS02

Receptor Information
>7bmj Chain C (length=428) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKLLNKFDKTIKAELDAAEKLRKRGKIEEAVNAFKELVRKYPQSPRARYG
KAQCEDDLAEKRRSNEVLRGAIETYQEVASLPDVPADLLKLSLKRRSDRQ
QFLGHMRGSLLTLQRLVQLFPNDTSLKNDLGVGYLLIGDNDNAKKVYEEV
LSVTPNDGFAKVHYGFILKAQNKIAESIPYLKEGIESGDPGTDDGRFYFH
LGDAMQRVGNKEAYKWYELGHKRGHFASVWQRSLYNVNGLKAQPWWTPKE
TGYTELVKSLERNWKLIRDEGLAVMDKAKGLFLPEDENLREKGDWSQFTL
WQQGRRNENACKGAPKTCTLLEKFPETTGCRRGQIKYSIMHPGTHVWPHT
GPTNCRLRMHLGLVIPKEGCKIRCANETKTWEEGKVLIFDDSFEHEVWQD
ASSFRLIFIVDVWHPELTPQQRRSLPAI
Ligand information
Ligand IDU4Q
InChIInChI=1S/C7H4FNO4/c8-4-2-9-5(7(12)13)1-3(4)6(10)11/h1-2H,(H,10,11)(H,12,13)
InChIKeyYMTWJDCPCBQOIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c(cnc1C(=O)O)F)C(=O)O
CACTVS 3.385OC(=O)c1cc(C(O)=O)c(F)cn1
FormulaC7 H4 F N O4
Name5-fluoranylpyridine-2,4-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000238638298
PDB chain7bmj Chain C Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bmj Fluorinated derivatives of pyridine-2,4-dicarboxylate are potent inhibitors of human 2-oxoglutarate dependent oxygenases
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W625 S668 M670 H679 R688 H690 H725 V727 R735
Binding residue
(residue number reindexed from 1)		W295 S338 M340 H349 R358 H360 H395 V397 R405
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:7bmj, PDBe:7bmj, PDBj:7bmj
PDBsum7bmj
PubMed
UniProtQ12797|ASPH_HUMAN Aspartyl/asparaginyl beta-hydroxylase (Gene Name=ASPH)

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