Structure of PDB 4c8r Chain A Binding Site BS02

Receptor Information
>4c8r 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 ID6YT
InChIInChI=1S/C15H15N3O4S/c19-12-5-3-7-17-13(12)14(20)18-11(15(21)22)9-23-8-10-4-1-2-6-16-10/h1-7,11,19H,8-9H2,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyKMBXCWNZAPWGKZ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](CSCc1ccccn1)NC(=O)c2ncccc2O
CACTVS 3.385OC(=O)[C@H](CSCc1ccccn1)NC(=O)c2ncccc2O
ACDLabs 12.01O=C(c1ncccc1O)NC(C(=O)O)CSCc2ncccc2
OpenEye OEToolkits 1.9.2c1ccnc(c1)CSC[C@@H](C(=O)O)NC(=O)c2c(cccn2)O
OpenEye OEToolkits 1.9.2c1ccnc(c1)CSCC(C(=O)O)NC(=O)c2c(cccn2)O
FormulaC15 H15 N3 O4 S
NameN-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine
ChEMBL
DrugBank
ZINCZINC000098208557
PDB chain4c8r Chain A Residue 601 [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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PDB4c8r Modulating carnitine levels by targeting its biosynthesis pathway - selective inhibition of gamma-butyrobetaine hydroxylase.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		L199 H202 D204 L217 S229 F340 H347 R360
Binding residue
(residue number reindexed from 1)		L199 H202 D204 L217 S229 F340 H347 R360
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.82,IC50=153nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c8r, PDBe:4c8r, PDBj:4c8r
PDBsum4c8r
PubMed26682037
UniProtO75936|BODG_HUMAN Gamma-butyrobetaine dioxygenase (Gene Name=BBOX1)

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