Structure of PDB 1zys Chain A Binding Site BS02

Receptor Information
>1zys Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENI
KKEICINAMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGM
PEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLA
TVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAML
AGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSA
RITIPDIKKDRWYNKPLKKGA
Ligand information
Ligand ID199
InChIInChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
InChIKeyYJWJKKXGAPWLGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1cccnc1)Nc3c2cc(cnc2nc3)c4ccc(cc4)N5CCN(C)CC5
CACTVS 3.341CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5
FormulaC24 H24 N6 O
NameN-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE
ChEMBL
DrugBankDB06876
ZINCZINC000016051756
PDB chain1zys Chain A Residue 400 [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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PDB1zys Pyrrolo[2,3-b]pyridines Inhibit the Checkpoint Kinase Chk1
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L15 Y20 V23 A36 K38 E85 Y86 C87 G90 L137 D148
Binding residue
(residue number reindexed from 1)		L13 Y18 V21 A34 K36 E83 Y84 C85 G88 L135 D146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 T168
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:1zys, PDBe:1zys, PDBj:1zys
PDBsum1zys
PubMed
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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