Structure of PDB 4zim Chain A Binding Site BS01

Receptor Information
>4zim 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]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKH
KERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGD
FGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVL
YELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGC
PDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand ID4OK
InChIInChI=1S/C24H19Cl2N3O3/c25-19-3-1-13(12-20(19)26)15-10-17-16-9-14(24(31)29-5-7-32-8-6-29)2-4-21(16)28-22(17)18(11-15)23(27)30/h1-4,9-12,28H,5-8H2,(H2,27,30)
InChIKeyFYEWVKCORNQLFP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cc(cc2c1[nH]c3ccc(cc23)C(=O)N4CCOCC4)c5ccc(Cl)c(Cl)c5
ACDLabs 12.01c1(ccc2c(c1)c4c(n2)c(C(=O)N)cc(c3cc(Cl)c(cc3)Cl)c4)C(N5CCOCC5)=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1c2cc3c4cc(ccc4[nH]c3c(c2)C(=O)N)C(=O)N5CCOCC5)Cl)Cl
FormulaC24 H19 Cl2 N3 O3
Name3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
ChEMBLCHEMBL3589164
DrugBank
ZINCZINC000113198251
PDB chain4zim Chain A Residue 1201 [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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PDB4zim 9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Q853 L855 G856 K857 V863 A880 E930 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		Q12 L14 G15 K16 V22 A39 E86 Y87 L88 G91 L139 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.62,IC50=2.4nM
BindingDB: IC50=2.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 S172
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:4zim, PDBe:4zim, PDBj:4zim
PDBsum4zim
PubMed25987372
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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