Structure of PDB 7ako Chain A Binding Site BS02

Receptor Information
>7ako Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWRLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPLKK
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(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)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain7ako Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ako Structural basis for recruitment of the CHK1 DNA damage kinase by the CLASPIN scaffold protein.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 E85 Y86 C87 G90 E91 E134 L137 D148
Binding residue
(residue number reindexed from 1)		L14 V22 A35 E84 Y85 C86 G89 E90 E133 L136 D147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 N134 D147 T169
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:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7ako, PDBe:7ako, PDBj:7ako
PDBsum7ako
PubMed33789090
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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