Structure of PDB 2wel Chain A Binding Site BS01

Receptor Information
>2wel Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKL
EREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYY
SEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADF
GLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILL
VGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPA
KRITASEALKHPWICQRSMMHRQETVDCLKKFNARRKLKGAILTTMLATR
NFSA
Ligand information
Ligand IDK88
InChIInChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
InChIKeyLOGJQOUIVKBFGH-YBEGLDIGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc3cc4c([nH]3)CCCC4)C(=O)N2
OpenEye OEToolkits 1.6.1CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c3cc4c([nH]3)CCCC4)/C(=O)N2
ACDLabs 10.04O=S(=O)(c1cc\2c(cc1)NC(=O)C/2=C/c3cc4c(n3)CCCC4)N(C)C
CACTVS 3.352CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=C\c3[nH]c4CCCCc4c3)/c2c1
CACTVS 3.352CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2c1
FormulaC19 H21 N3 O3 S
Name(3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE
ChEMBLCHEMBL605003
DrugBankDB08039
ZINCZINC000003875028
PDB chain2wel Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wel Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L20 A41 K43 D91 L92 V93 D157
Binding residue
(residue number reindexed from 1)		L12 A33 K35 D83 L84 V85 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D136 K138 E140 N141 D157 T177
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D149 T169
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wel, PDBe:2wel, PDBj:2wel
PDBsum2wel
PubMed20668654
UniProtQ13557|KCC2D_HUMAN Calcium/calmodulin-dependent protein kinase type II subunit delta (Gene Name=CAMK2D)

[Back to BioLiP]