Structure of PDB 5oot Chain A Binding Site BS01

Receptor Information
>5oot Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMENIKKEICILK
MLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRF
FHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNR
ERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQ
PSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIK
KDRWYNKPLK
Ligand information
Ligand ID4K4
InChIInChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
InChIKeyIWMCPJZTADUIFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6
ACDLabs 12.01c23N(c1c(cccc1)C(=O)N(c2cnc(n3)Nc6c(cc(C(N5CCC(N4CCN(C)CC4)CC5)=O)cc6)OC)C)C
FormulaC31 H38 N8 O3
Name2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBLCHEMBL2012582
DrugBank
ZINCZINC000084605049
PDB chain5oot 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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PDB5oot Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T14 V23 A36 M84 L86 A87 G90 L137
Binding residue
(residue number reindexed from 1)		T11 V20 A33 M74 L76 A77 G80 L127
Annotation score1
Binding affinityMOAD: Ki=0.0285uM
PDBbind-CN: -logKd/Ki=7.55,Ki=0.0285uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 H134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D120 K122 H124 N125 D138 T160
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:5oot, PDBe:5oot, PDBj:5oot
PDBsum5oot
PubMed29023112
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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