Structure of PDB 3cd3 Chain A Binding Site BS02

Receptor Information
>3cd3 Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMIPEVQKPLHEQLWYHGAIPRAEVAELLVHSGDFLVRESQEYVLSVPRH
FIINLYRLFPSIPLLIDHLLSTQQPLSGVVLHRAVPKDKWVLNHEDLVLG
EQIGRGNFGEVFSGRLRADNTLVAVKSCRPDLKAKFLQEARILKQYSHPN
IVRLIGVCTQKQPIYIVMELVQGGDFLTFLRTEGARLRVKTLLQMVGDAA
AGMEYLESKCCIHRDLAARNCLVTEKNVLKISDFGMSREEADGVYAASGG
LRQVPVKWTAPEALNYGRYSSESDVWSFGILLWETFSLGASPYPNLSNQQ
TREFVEKGGRLPCPELCPDAVFRLMEQCWAYEPGQRPSFSTIYQELQSIR
KRH
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 chain3cd3 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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PDB3cd3 Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation
Resolution1.98 Å
Binding residue
(original residue number in PDB)		I567 R569 A588 E607 E637 L638 V639 G642 D643 R687 L690 S700 D701
Binding residue
(residue number reindexed from 1)		I103 R105 A124 E139 E169 L170 V171 G174 D175 R219 L222 S232 D233
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D683 A685 R687 N688 D701 G718
Catalytic site (residue number reindexed from 1) D215 A217 R219 N220 D233 G250
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:3cd3, PDBe:3cd3, PDBj:3cd3
PDBsum3cd3
PubMed18775312
UniProtP07332|FES_HUMAN Tyrosine-protein kinase Fes/Fps (Gene Name=FES)

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