Structure of PDB 3a4o Chain X Binding Site BS01

Receptor Information
>3a4o Chain X (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESIKLVKRLGAGQFGEVWMGYYNNSTKVAVKTLKPGTMSVQAF
LEEANLMKTLQHDKLVRLYAVVTREEPIYIITEYMAKGSLLDFLKSDEGG
KVLLPKLIDFSAQIAEGMAYIERKNYIHRDLRAANVLVSESLMCKIADFG
LARVEGAKFPIKWTAPEAINFGCFTIKSDVWSFGILLYEIVTYGKIPYPG
RTNADVMTALSQGYRMPRVENCPDELYDIMKMCWKEKAEERPTFDYLQSV
LDDFYTATE
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain3a4o Chain X Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a4o Structural basis for the inhibitor recognition of human Lyn kinase domain
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L22 V30 K44 E89 Y90 M91 G94 A140 L143
Binding residue
(residue number reindexed from 1)		L16 V24 K38 E83 Y84 M85 G88 A134 L137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) N141 D154
Catalytic site (residue number reindexed from 1) N135 D148
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3a4o, PDBe:3a4o, PDBj:3a4o
PDBsum3a4o
PubMed19857964
UniProtP07948|LYN_HUMAN Tyrosine-protein kinase Lyn (Gene Name=LYN)

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