Structure of PDB 4bbf Chain D Binding Site BS01

Receptor Information
>4bbf Chain D (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEE
HLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDY
LQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRNLATRNILVENENRV
KIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSF
GVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPR
PDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRD
Ligand information
Ligand IDO19
InChIInChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1
InChIKeyISOCDPQFIXDIMS-HSZRJFAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[CH]5CCCN5
CACTVS 3.385O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5
ACDLabs 12.01O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C5NCCC5
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)C5CCCN5
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)[C@H]5CCCN5
FormulaC25 H28 N6 O2
Name(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
ChEMBLCHEMBL2208034
DrugBank
ZINCZINC000095560529
PDB chain4bbf Chain D Residue 2229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bbf Sar and in Vivo Evaluation of 4-Aryl-2-Aminoalkylpyrimidines as Potent and Selective Janus Kinase 2 (Jak2) Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L855 G861 V863 A880 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		L15 G21 V23 A40 Y91 L92 G95 L143 D154
Annotation score1
Binding affinityMOAD: ic50=2.2nM
BindingDB: IC50=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) N976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) N136 A138 R140 N141 D154 S176
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4bbf, PDBe:4bbf, PDBj:4bbf
PDBsum4bbf
PubMed23127890
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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