Structure of PDB 6fck Chain A Binding Site BS01

Receptor Information
>6fck Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDD4Z
InChIInChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1
InChIKeyAQEDGKFVSWOMSY-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@H]4CCCNC4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)NC4CCCNC4
CACTVS 3.385NC(=O)c1ccc(N[C@H]2CCCNC2)c3cc([nH]c13)c4ccccc4
CACTVS 3.385NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4
FormulaC20 H22 N4 O
Name2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
ChEMBLCHEMBL4096683
DrugBank
ZINC
PDB chain6fck Chain A Residue 301 [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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PDB6fck Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 E85 Y86 C87 G90 E91 E134 N135 L137 D148
Binding residue
(residue number reindexed from 1)		L14 V22 A35 E84 Y85 C86 G89 E90 E133 N134 L136 D147
Annotation score1
Binding affinityMOAD: ic50=0.031uM
BindingDB: EC50=53nM,IC50=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 E133 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6fck, PDBe:6fck, PDBj:6fck
PDBsum6fck
PubMed29301085
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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