Structure of PDB 3kck Chain A Binding Site BS01

Receptor Information
>3kck Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLR
DFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQK
HKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIG
DFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVV
LYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDG
CPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID3KC
InChIInChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)
InChIKeyJBHMPWHPXOOFNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
ACDLabs 11.02Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O
FormulaC20 H12 Cl N3 O
Name3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol
ChEMBL
DrugBank
ZINCZINC000044460339
PDB chain3kck Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kck A novel chemotype of kinase inhibitors: Discovery of 3,4-ring fused 7-azaindoles and deazapurines as potent JAK2 inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L855 V863 A880 E898 V911 M929 E930 Y931 L932 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L14 V20 A37 E55 V68 M86 E87 Y88 L89 L140 G150 D151
Annotation score1
Binding affinityMOAD: Ki=0.0008uM
PDBbind-CN: -logKd/Ki=9.10,Ki=0.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) M865 D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) M22 D133 A135 R137 N138 D151 S173
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kck, PDBe:3kck, PDBj:3kck
PDBsum3kck
PubMed19945871
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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