Structure of PDB 1okz Chain A Binding Site BS01

Receptor Information
>1okz Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLNSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPP
FRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEME
GYGPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand IDUCN
InChIInChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
InChIKeyPBCZSGKMGDDXIJ-HQCWYSJUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6[CH](O)NC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NC(O)c4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@@H]8O)NC)OC
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8O)NC)OC
FormulaC28 H26 N4 O4
Name7-HYDROXYSTAUROSPORINE
ChEMBLCHEMBL1236539
DrugBankDB01933
ZINCZINC000003814435
PDB chain1okz Chain A Residue 1370 [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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PDB1okz Structural Basis for Ucn-01 (7-Hydroxystaurosporine) Specificity and Pdk1 (3-Phosphoinositide-Dependent Protein Kinase-1) Inhibition
Resolution2.51 Å
Binding residue
(original residue number in PDB)		L88 G89 V96 A109 K111 L159 Y161 A162 G165 E166 E209 N210 L212 T222 D223
Binding residue
(residue number reindexed from 1)		L16 G17 V24 A37 K39 L87 Y89 A90 G93 E94 E137 N138 L140 T150 D151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 T164
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:1okz, PDBe:1okz, PDBj:1okz
PDBsum1okz
PubMed12892559
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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