Structure of PDB 4aw0 Chain A Binding Site BS02

Receptor Information
>4aw0 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKV
PYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKI
GSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDF
GTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQ
LVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKR
LGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDMJF
InChIInChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyXOOQYQRTMFAOAP-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)C([CH](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O
ACDLabs 12.01O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O
FormulaC18 H15 Cl O5
Name[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
ChEMBL
DrugBank
ZINCZINC000095573294
PDB chain4aw0 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aw0 Substrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		K76 K115 I119 V127 R131 T148 L155 F157
Binding residue
(residue number reindexed from 1)		K2 K41 I45 V53 R57 T74 L81 F83
Annotation score1
Binding affinityBindingDB: IC50=2.6e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T171
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4aw0, PDBe:4aw0, PDBj:4aw0
PDBsum4aw0
PubMed22999883
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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