Structure of PDB 7q7l Chain A Binding Site BS01

Receptor Information
>7q7l Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGV
VLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPD
GCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand ID9I2
InChIInChI=1S/C19H21FN4O2/c1-3-11-6-17(26)15(20)7-14(11)12-4-13-8-22-19(21)24-18(13)16(5-12)23-10(2)9-25/h4-8,10,23,25-26H,3,9H2,1-2H3,(H2,21,22,24)/t10-/m0/s1
InChIKeyLICCUQPKNWSBNT-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc(c(cc1c2cc3cnc(nc3c(c2)N[C@@H](C)CO)N)F)O
CACTVS 3.385CCc1cc(O)c(F)cc1c2cc(N[CH](C)CO)c3nc(N)ncc3c2
OpenEye OEToolkits 2.0.7CCc1cc(c(cc1c2cc3cnc(nc3c(c2)NC(C)CO)N)F)O
CACTVS 3.385CCc1cc(O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(N)ncc3c2
FormulaC19 H21 F N4 O2
Name4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
ChEMBLCHEMBL5078647
DrugBank
ZINC
PDB chain7q7l Chain A Residue 4000 [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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PDB7q7l Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		V863 A880 E898 M929 Y931 L932 R980 L983 G993 D994 F995
Binding residue
(residue number reindexed from 1)		V21 A38 E56 M87 Y89 L90 R138 L141 G151 D152 F153
Annotation score1
Enzymatic activity
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:7q7l, PDBe:7q7l, PDBj:7q7l
PDBsum7q7l
PubMed34928601
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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