Structure of PDB 3zmm Chain A Binding Site BS01

Receptor Information
>3zmm Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEERHLKFLQQLGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFER
EIEILKSLQHDNIVKYKGVCYRNLKLIMEYLPYGSLRDYLQAHAERIDHI
KLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVL
PQDKEYYKVESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTEC
WNNNVNQRPSFRDLALRVDQIRDQM
Ligand information
Ligand IDF9J
InChIInChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
InChIKeyNFYAORHLODKCQX-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Oc1nc(Nc2[nH]nc(C)c2)nc(N3CCOCC3)c1F)c4ncc(F)cn4
ACDLabs 12.01Fc1cnc(nc1)C(Oc3nc(nc(N2CCOCC2)c3F)Nc4cc(nn4)C)C
OpenEye OEToolkits 1.9.2Cc1cc([nH]n1)Nc2nc(c(c(n2)OC(C)c3ncc(cn3)F)F)N4CCOCC4
OpenEye OEToolkits 1.9.2Cc1cc([nH]n1)Nc2nc(c(c(n2)O[C@@H](C)c3ncc(cn3)F)F)N4CCOCC4
CACTVS 3.385C[C@H](Oc1nc(Nc2[nH]nc(C)c2)nc(N3CCOCC3)c1F)c4ncc(F)cn4
FormulaC18 H20 F2 N8 O2
Name5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE
ChEMBLCHEMBL2381980
DrugBank
ZINCZINC000095921072
PDB chain3zmm Chain A Residue 2133 [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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PDB3zmm Discovery of Novel Jak2-Stat Pathway Inhibitors with Extended Residence Time on Target.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 E930 Y931 L932 G935 N981 L983 G993
Binding residue
(residue number reindexed from 1)		L12 A33 M78 E79 Y80 L81 G84 N130 L132 G142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.14,Ki=0.72nM
BindingDB: Ki=0.720000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 S161
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:3zmm, PDBe:3zmm, PDBj:3zmm
PDBsum3zmm
PubMed23562594
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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