Structure of PDB 6da4 Chain A Binding Site BS01

Receptor Information
>6da4 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQ
QRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFL
QRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVK
IADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFG
VVLYELFTYCDKSCSPSAEFLRMMGVPALSRLLELLEEGQRLPAPPACPA
EVHELMKLCWAPSPQDRPSFSALGPQLDMLW
Ligand information
Ligand IDG4V
InChIInChI=1S/C18H17F2N5O2/c1-26-5-4-12-7-22-17-15(12)16(23-10-24-17)11-2-3-14-13(6-11)25(9-21)8-18(19,20)27-14/h2-3,6-7,9-10,21H,4-5,8H2,1H3,(H,22,23,24)/b21-9-
InChIKeyYVXZGNOOOFSANU-NKVSQWTQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COCCc1c[nH]c2c1c(ncn2)c3ccc4c(c3)N(CC(O4)(F)F)C=N
OpenEye OEToolkits 2.0.6[H]/N=C\N1CC(Oc2c1cc(cc2)c3c4c(c[nH]c4ncn3)CCOC)(F)F
ACDLabs 12.01n1cc(c4c1ncnc4c3cc2N(/C=N)CC(F)(F)Oc2cc3)CCOC
CACTVS 3.385COCCc1c[nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12
FormulaC18 H17 F2 N5 O2
Name(Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine
ChEMBL
DrugBank
ZINC
PDB chain6da4 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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PDB6da4 Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L828 G829 A853 Y904 L905 C909 L956
Binding residue
(residue number reindexed from 1)		L14 G15 A39 Y90 L91 C95 L142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.34,IC50=456nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
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
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Biological Process
External links
PDB RCSB:6da4, PDBe:6da4, PDBj:6da4
PDBsum6da4
PubMed30423248
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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