Structure of PDB 1sm2 Chain B Binding Site BS01

Receptor Information
>1sm2 Chain B (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEA
EVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAE
TLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFPVKWAS
PEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFR
LYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAE
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 chain1sm2 Chain B Residue 621 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1sm2 Crystal structures of interleukin-2 tyrosine kinase and their implications for the design of selective inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I369 G370 V377 A389 K391 F435 E436 F437 M438 G441 R486 L489 D500
Binding residue
(residue number reindexed from 1)		I12 G13 V20 A32 K34 F78 E79 F80 M81 G84 R129 L132 D143
Annotation score1
Binding affinityMOAD: Ki<10nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 P145
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:0004715 non-membrane spanning protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1sm2, PDBe:1sm2, PDBj:1sm2
PDBsum1sm2
PubMed14766749
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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