Structure of PDB 5lvl Chain A Binding Site BS01

Receptor Information
>5lvl Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENK
VPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRK
IGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITD
FGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIY
QLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATK
RLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID537
InChIInChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKeyACPOUJIDANTYHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1c2ccccc2c3n[nH]c4cccc1c34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c4c(cccc4[nH]n3)C2=O
ACDLabs 10.04O=C4c1cccc2c1c(nn2)c3ccccc34
FormulaC14 H8 N2 O
Name2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
ChEMBLCHEMBL7064
DrugBankDB01782
ZINCZINC000096298875
PDB chain5lvl 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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PDB5lvl Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L88 A109 S160 A162 G165 L212
Binding residue
(residue number reindexed from 1)		L15 A36 S87 A89 G92 L139
Annotation score1
Binding affinityMOAD: Kd=1.25uM
PDBbind-CN: -logKd/Ki=5.90,Kd=1.25uM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D150 T172
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5lvl, PDBe:5lvl, PDBj:5lvl
PDBsum5lvl
PubMed27693059
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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