Structure of PDB 5ops Chain A Binding Site BS01

Receptor Information
>5ops Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVNIKKEICILKML
NHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPLK
Ligand information
Ligand IDA3Q
InChIInChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)
InChIKeyNSJGIUMXLVXGPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N
CACTVS 3.385Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23
FormulaC14 H9 N3 O
Name4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
ChEMBLCHEMBL4068861
DrugBank
ZINC
PDB chain5ops 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ops Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L15 V23 A36 M84 E85 A87 L137
Binding residue
(residue number reindexed from 1)		L13 V21 A34 M72 E73 A75 L125
Annotation score1
Binding affinityMOAD: Ki=0.863uM
PDBbind-CN: -logKd/Ki=5.06,Ki=8.63uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 H134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 H122 N123 D136 T158
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:5ops, PDBe:5ops, PDBj:5ops
PDBsum5ops
PubMed29023112
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

[Back to BioLiP]