Structure of PDB 4mcv Chain B Binding Site BS01

Receptor Information
>4mcv Chain B (length=265) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVGEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
ARLIKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVN
REVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLED
YFTSTEPQYQPGENL
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 B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 A293 K295 G338 E339 Y340 M341 G344 A390 N391 L393
Binding residue
(residue number reindexed from 1)		L17 A37 K39 G81 E82 Y83 M84 G87 A133 N134 L136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147 F156
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:4mcv, PDBe:4mcv, PDBj:4mcv
PDBsum4mcv
PubMed24171479
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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