Structure of PDB 4d0w Chain A Binding Site BS01

Receptor Information
>4d0w Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDPTQFEERHLKFLQQLGKGFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRD
YLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENR
VKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWS
FGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLP
RPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand IDVVQ
InChIInChI=1S/C16H14ClN5O/c1-8-2-3-9(17)6-10(8)14-11(15(18)23)7-13(21-14)12-4-5-20-16(19)22-12/h2-7,21H,1H3,(H2,18,23)(H2,19,20,22)
InChIKeyDQDASFFHMDSYAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)n3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl
ACDLabs 12.01Clc3ccc(c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3)C
FormulaC16 H14 Cl N5 O
Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
ChEMBLCHEMBL3330104
DrugBank
ZINCZINC000098209541
PDB chain4d0w Chain A Residue 2132 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d0w Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L855 G856 G861 V863 A880 Y931 L932 L983 D994
Binding residue
(residue number reindexed from 1)		L17 G18 G22 V24 A41 Y92 L93 L144 D155
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 S177
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:4d0w, PDBe:4d0w, PDBj:4d0w
PDBsum4d0w
PubMed25009002
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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