Structure of PDB 6c7y Chain A Binding Site BS01

Receptor Information
>6c7y Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHFEKRFLKRIRDLGEGHFGKVELCRYGDNTGEQVAVKSLKPHIADLKKE
IEILRNLYHENIVKYKGICTEGIKLIMEFLPSGSLKEYLPKNKNKINLKQ
QLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIE
TDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCD
SDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMR
KCWEFQPSNRTSFQNLIEGFEALL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6c7y Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c7y The molecular basis of JAK/STAT inhibition by SOCS1.
Resolution2.499 Å
Binding residue
(original residue number in PDB)		G882 G884 F886 G887 V889 A906 K908 L959 S963 R1007 L1010 D1021
Binding residue
(residue number reindexed from 1)		G15 G17 F19 G20 V22 A36 K38 L80 S84 R128 L131 D142
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D124 R128 N129 D142
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:6c7y, PDBe:6c7y, PDBj:6c7y
PDBsum6c7y
PubMed29674694
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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