Structure of PDB 2dq7 Chain X Binding Site BS01

Receptor Information
>2dq7 Chain X (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDVWEIPRESLQLIKRLGNGQFGEVWMGTWNGNTKVAIKTLKPGTMSPES
FLEEAQIMKKLKHDKLVQLYAVVSEEPIYIVTEYMNKGSLLDFLKDGEGR
ALKLPNLVDMAAQVAAGMAYIERMNYIHRDLRSANILVGNGLICKIADFG
LARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELV
TKGRVPYPGMNNREVLEQVERGYRMPCPQDCPISLHELMIHCWKKDPEER
PTFEYLQSFLEDY
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 chain2dq7 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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PDB2dq7 Structure of human Fyn kinase domain complexed with staurosporine.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L17 V25 A37 K39 T82 Y84 M85 G88 A134 L137 D148
Binding residue
(residue number reindexed from 1)		L17 V25 A37 K39 T82 Y84 M85 G88 A134 L137 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.32,IC50=4.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) N135 D148
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:2dq7, PDBe:2dq7, PDBj:2dq7
PDBsum2dq7
PubMed16782058
UniProtP06241|FYN_HUMAN Tyrosine-protein kinase Fyn (Gene Name=FYN)

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