Structure of PDB 5lwn Chain A Binding Site BS03

Receptor Information
>5lwn Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDF
LQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAHV
KIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSF
GVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAP
PACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR
Ligand information
Ligand ID79S
InChIInChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1
InChIKeyAMJNKQADUVRGCR-GUXCAODWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@@H]1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)C[C@@H](C#N)C(=O)N(C)C
CACTVS 3.385C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[C@@H](C#N)C(=O)N(C)C)cc5
OpenEye OEToolkits 2.0.5CC1CCCCC1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)CC(C#N)C(=O)N(C)C
CACTVS 3.385C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5
FormulaC25 H28 N6 O2
Name(2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
ChEMBL
DrugBank
ZINCZINC000584904880
PDB chain5lwn Chain A Residue 1209 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lwn Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A853 E903 Y904 L905 C909 R911 D912 R953 L956
Binding residue
(residue number reindexed from 1)		A40 E90 Y91 L92 C96 R98 D99 R140 L143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) A136 A138 R140 N141 D154
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:5lwn, PDBe:5lwn, PDBj:5lwn
PDBsum5lwn
PubMed27840070
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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