Structure of PDB 4c5w Chain A Binding Site BS01

Receptor Information
>4c5w Chain A (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MACTIQKAEALDGAHLMQILWYDEEESLYPAVWLRDNCPCSDCYLDSAKA
RKLLVEALDVNIGIKGLIFDRKKVYITWPDEHYSEFQADWLKKRCFSKQA
RAKLQRELFFPECQYWGSELQLPTLDFEDVLRYDEHAYKWLSTLKKVGIV
RLTGASDKPGEVSKLGKRMGFLYLTFYGHTWQVQDKIDANNVAYTTGKLS
FHTDYPALHHPPGVQLLHCIKQTVTGGDSEIVDGFNVCQKLKKNNPQAFQ
ILSSTFVDFTDIGVDYCDFSVQSKHKIIELDDKGQVVRINFNNATRDTIF
DVPVERVQPFYAALKEFVDLMNSKESKFTFKMNPGDVITFDNWRLLHGRR
SYEAGTEISRHLEGAYADWDVVMSRLRILRQRVE
Ligand information
Ligand IDNM3
InChIInChI=1S/C8H17NO2/c1-4-9(2,3)7-5-6-8(10)11/h4-7H2,1-3H3/p+1
InChIKeyISMYCKWHOZKHNJ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC[N+](C)(C)CC
CACTVS 3.385CC[N+](C)(C)CCCC(O)=O
OpenEye OEToolkits 1.7.6CC[N+](C)(C)CCCC(=O)O
FormulaC8 H18 N O2
Nameethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium
ChEMBL
DrugBank
ZINCZINC000068268119
PDB chain4c5w Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c5w Targeting Carnitine Biosynthesis: Discovery of New Inhibitors Against Gamma-Butyrobetaine Hydroxylase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W181 N191 Y194 D204 Y205 N292 Y366
Binding residue
(residue number reindexed from 1)		W181 N191 Y194 D204 Y205 N292 Y366
Annotation score3
Binding affinityMOAD: ic50=3.3uM
PDBbind-CN: -logKd/Ki=5.48,IC50=3.3uM
Enzymatic activity
Enzyme Commision number 1.14.11.1: gamma-butyrobetaine dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0008336 gamma-butyrobetaine dioxygenase activity
GO:0016491 oxidoreductase activity
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0045329 carnitine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4c5w, PDBe:4c5w, PDBj:4c5w
PDBsum4c5w
PubMed24571165
UniProtO75936|BODG_HUMAN Gamma-butyrobetaine dioxygenase (Gene Name=BBOX1)

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