Structure of PDB 4aw1 Chain A Binding Site BS02

Receptor Information
>4aw1 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QHAQPPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHI
IKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELL
KYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMH
IQITDFGTAKVLARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQ
LVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKR
LGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand ID21O
InChIInChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyMLJPLHGJBUWCBA-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)C([CH](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
ACDLabs 12.01FC(F)(F)c2ccc(C(=O)CC(c1ccccc1)C(C(=O)O)C(=O)O)cc2
CACTVS 3.385OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O
FormulaC19 H15 F3 O5
Name{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
ChEMBLCHEMBL2177665
DrugBank
ZINC
PDB chain4aw1 Chain A Residue 1361 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aw1 Substrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		K76 K115 V127 R131 T148 Q150 L155 F157
Binding residue
(residue number reindexed from 1)		K8 K47 V59 R63 T80 Q82 L87 F89
Annotation score1
Binding affinityBindingDB: IC50=3.9e+4nM,EC50=85800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D137 K139 E141 N142 D155 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:4aw1, PDBe:4aw1, PDBj:4aw1
PDBsum4aw1
PubMed22999883
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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