Structure of PDB 3cbl Chain A Binding Site BS02

Receptor Information
>3cbl Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIPEVQKPLHEQLWYHGAIPRAEVAELLVHSGDFLVRESQQEYVLSVPR
HFIINLYRLFPSIPLLIDHLLSTQQPLVVLHRAVPKDKWVLNHEDLVLGE
QIGRGNFGEVFSGRLRADNTLVAVKSCRETLPPDLKAKFLQEARILKQYS
HPNIVRLIGVCTQKQPIYIVMELVQGGDFLTFLRTEGARLRVKTLLQMVG
DAAAGMEYLESKCCIHRDLAARNCLVTEKNVLKISDFGMSREEADGVYAA
SGGLRQVPVKWTAPEALNYGRYSSESDVWSFGILLWETFSLGASPYPNLS
NQQTREFVEKGGRLPCPELCPDAVFRLMEQCWAYEPGQRPSFSTIYQELQ
SIRKRH
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 chain3cbl Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cbl Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I567 R569 A588 E607 E637 L638 V639 G642 R687 L690 S700 D701
Binding residue
(residue number reindexed from 1)		I102 R104 A123 E142 E172 L173 V174 G177 R222 L225 S235 D236
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D683 A685 R687 N688 D701 G718
Catalytic site (residue number reindexed from 1) D218 A220 R222 N223 D236 G253
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:3cbl, PDBe:3cbl, PDBj:3cbl
PDBsum3cbl
PubMed18775312
UniProtP07332|FES_HUMAN Tyrosine-protein kinase Fes/Fps (Gene Name=FES)

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