Structure of PDB 4mcv Chain A Binding Site BS01

Receptor Information
>4mcv Chain A (length=267) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPE
AFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVGEYMSKGSLLDFLKGEMG
KYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF
GLARLIEFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGM
VNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFL
EDYFTSTEPQYQPGENL
Ligand information
Ligand ID29K
InChIInChI=1S/C28H30N4O/c1-16(2)15-20-24-23-18-10-4-6-12-21(18)32(14-8-7-13-29)27(23)26-22(25(24)28(33)31-20)17-9-3-5-11-19(17)30-26/h3-6,9-12,16,20,30H,7-8,13-15,29H2,1-2H3,(H,31,33)/t20-/m0/s1
InChIKeyFWZZUGGLUGKMPL-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25
OpenEye OEToolkits 1.7.6CC(C)CC1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN
ACDLabs 12.01O=C5c4c1c6c(nc1c3c(c2ccccc2n3CCCCN)c4C(N5)CC(C)C)cccc6
OpenEye OEToolkits 1.7.6CC(C)C[C@H]1c2c3c4ccccc4n(c3c5c(c2C(=O)N1)c6ccccc6[nH]5)CCCCN
CACTVS 3.385CC(C)C[C@@H]1NC(=O)c2c1c3c4ccccc4n(CCCCN)c3c5[nH]c6ccccc6c25
FormulaC28 H30 N4 O
Name(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
ChEMBL
DrugBank
ZINCZINC000095921002
PDB chain4mcv Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4mcv Staurosporine-derived inhibitors broaden the scope of analog-sensitive kinase technology.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 G338 E339 Y340 M341 G344 A390 N391 L393
Binding residue
(residue number reindexed from 1)		L18 V26 A38 K40 G83 E84 Y85 M86 G89 A135 N136 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D131 R133 A135 N136 D149 F158
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4mcv, PDBe:4mcv, PDBj:4mcv
PDBsum4mcv
PubMed24171479
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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