Structure of PDB 7ybc Chain A Binding Site BS03

Receptor Information
>7ybc 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 IDIOW
InChIInChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKeyYRWAMSXHYBBHFL-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@](O)(CC(=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(CC(=O)C(=O)O)(C(=O)O)O
CACTVS 3.385C[C](O)(CC(=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@](CC(=O)C(=O)O)(C(=O)O)O
FormulaC6 H8 O6
Name(2~{S})-2-methyl-2-oxidanyl-4-oxidanylidene-pentanedioic acid
ChEMBL
DrugBank
ZINCZINC000001529880
PDB chain7ybc Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ybc Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with (S)-4-hydroxy-4-methyl-2-oxoglutarate and factor X-derived peptide (39mer-4Ser)
Resolution1.84 Å
Binding residue
(original residue number in PDB)		W625 S668 M670 H679 R688 H690 H725 R735 I739
Binding residue
(residue number reindexed from 1)		W296 S339 M341 H350 R359 H361 H396 R406 I410
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:7ybc, PDBe:7ybc, PDBj:7ybc
PDBsum7ybc
PubMed
UniProtQ12797|ASPH_HUMAN Aspartyl/asparaginyl beta-hydroxylase (Gene Name=ASPH)

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