Structure of PDB 6z6q Chain A Binding Site BS03

Receptor Information
>6z6q 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 IDQA8
InChIInChI=1S/C7H10O5/c1-2-4(3-5(8)9)6(10)7(11)12/h4H,2-3H2,1H3,(H,8,9)(H,11,12)/t4-/m1/s1
InChIKeySWPMNQDYIMXOTM-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](CC(=O)O)C(=O)C(=O)O
CACTVS 3.385CC[C@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC(=O)O)C(=O)C(=O)O
CACTVS 3.385CC[CH](CC(O)=O)C(=O)C(O)=O
FormulaC7 H10 O5
Name(3~{R})-3-ethyl-2-oxidanylidene-pentanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain6z6q Chain A Residue 1003 [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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PDB6z6q Synthesis of 2-oxoglutarate derivatives and their evaluation as cosubstrates and inhibitors of human aspartate/asparagine-beta-hydroxylase.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		W625 S668 M670 V676 H679 R688 H690 H725 V727 R735 I737
Binding residue
(residue number reindexed from 1)		W296 S339 M341 V347 H350 R359 H361 H396 V398 R406 I408
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
View graph for
Biological Process
External links
PDB RCSB:6z6q, PDBe:6z6q, PDBj:6z6q
PDBsum6z6q
PubMed34163896
UniProtQ12797|ASPH_HUMAN Aspartyl/asparaginyl beta-hydroxylase (Gene Name=ASPH)

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