Structure of PDB 4h81 Chain A Binding Site BS02

Receptor Information
>4h81 Chain A (length=303) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTI
LHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEG
LRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIIC
TRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYI
LPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAH
KDLDRVMDYHFTTAGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRL
RHI
Ligand information
Ligand IDWJ2
InChIInChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1
InChIKeyLIDRHDRWTSPELB-MRVPVSSYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01ClC(C(=O)O)Cc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)O)Cl
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)O)Cl
CACTVS 3.370OC(=O)[CH](Cl)Cc1ccccc1
CACTVS 3.370OC(=O)[C@H](Cl)Cc1ccccc1
FormulaC9 H9 Cl O2
Name(2R)-2-chloro-3-phenylpropanoic acid
ChEMBL
DrugBank
ZINCZINC000002507433
PDB chain4h81 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h81 Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I72 Y99 L128 H132 R167 I170 R171
Binding residue
(residue number reindexed from 1)		I30 Y57 L86 H90 R125 I128 R129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.12,Kd=7.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y241 E245 K248 N249
Catalytic site (residue number reindexed from 1) Y199 E203 K206 N207
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.4: [3-methyl-2-oxobutanoate dehydrogenase (acetyl-transferring)] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004722 protein serine/threonine phosphatase activity
GO:0004740 pyruvate dehydrogenase (acetyl-transferring) kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0047323 [3-methyl-2-oxobutanoate dehydrogenase (acetyl-transferring)] kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006550 isoleucine catabolic process
GO:0006552 L-leucine catabolic process
GO:0006574 valine catabolic process
GO:0007283 spermatogenesis
GO:0008610 lipid biosynthetic process
GO:0009083 branched-chain amino acid catabolic process
GO:0010906 regulation of glucose metabolic process
GO:0016310 phosphorylation
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0045252 oxoglutarate dehydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4h81, PDBe:4h81, PDBj:4h81
PDBsum4h81
PubMed23716694
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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