Structure of PDB 6cth Chain A Binding Site BS01

Receptor Information
>6cth Chain A (length=295) Species: 3641 (Theobroma cacao) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKFSLNELAKVTSNFNAENKLGEGGFGSVYRGFLRDSDTYIAVKKVSRA
SKQGIKEYASEVKIISRLRHKNLVKLIGWCHERGELMLVYEFMANGSLDS
HIFKGKSLLTWEVRYRIVKDLASALLYLHEEGDHCVLHRDIKTSNIMLDS
SFNAKLGDFGLARLVDKTLLAGTVGYMAPECLSSGKASKESDVYSFGVVA
LEIASGRRSIEPKFEESEALLLVPWVWESYGNERILDIADRKLGMAFDPK
QLECLVMVGLWCAHPSHNLRPSIRQVIQVLNFEAPLPNLPGSMPI
Ligand information
Ligand IDFE7
InChIInChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-
InChIKeyGLDSKRNGVVYJAB-DQSJHHFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc2c(c1)C(=C(c3ccccc3)Nc4ccc(cc4)CN5CCCCC5)C(=O)N2
ACDLabs 12.01c\15c(NC(=O)C/1=C(\c2ccccc2)Nc3ccc(cc3)CN4CCCCC4)ccc(c5)NS(CC)(=O)=O
CACTVS 3.385CC[S](=O)(=O)Nc1ccc2NC(=O)C(=C(Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c2c1
CACTVS 3.385CC[S](=O)(=O)Nc1ccc2NC(=O)C(=C(Nc3ccc(CN4CCCCC4)cc3)/c5ccccc5)/c2c1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(\c3ccccc3)/Nc4ccc(cc4)CN5CCCCC5)/C(=O)N2
FormulaC29 H32 N4 O3 S
NameN-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
ChEMBLCHEMBL514409
DrugBank
ZINCZINC000003944221
PDB chain6cth 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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PDB6cth Crystal Structure of Pathogenesis-related Protein 1G (PR-1G) Kinase Domain from Cacao
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L275 G276 A296 Y343 F345 M346 G349 M400
Binding residue
(residue number reindexed from 1)		L22 G23 A43 Y90 F92 M93 G96 M147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D393 K395 S397 N398 D411 T432
Catalytic site (residue number reindexed from 1) D140 K142 S144 N145 D158 T173
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein 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:6cth, PDBe:6cth, PDBj:6cth
PDBsum6cth
PubMed
UniProtA0A061FLD4

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