Structure of PDB 4d0x Chain A Binding Site BS01

Receptor Information
>4d0x Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHST
EEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLR
DYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENEN
RVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVW
SFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRL
PRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand ID953
InChIInChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
InChIKeyCZUQYAXYBOEHCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1C(F)(F)F)c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl
CACTVS 3.385NC(=O)c1cc([nH]c1c2cc(ccc2Cl)C(F)(F)F)c3ccnc(N)n3
ACDLabs 12.01FC(F)(F)c3ccc(Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3
FormulaC16 H11 Cl F3 N5 O
Name5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
ChEMBLCHEMBL3330125
DrugBank
ZINCZINC000098208612
PDB chain4d0x Chain A Residue 2132 [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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PDB4d0x Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 A880 Y931 L932 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L17 G18 K19 G20 A42 Y93 L94 N143 L145 D156
Annotation score1
Binding affinityMOAD: ic50=0.008uM
PDBbind-CN: -logKd/Ki=8.10,IC50=0.008uM
BindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 S178
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:4d0x, PDBe:4d0x, PDBj:4d0x
PDBsum4d0x
PubMed25009002
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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