Structure of PDB 4fg7 Chain A Binding Site BS01

Receptor Information
>4fg7 Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWKQAEDIRDIYDFRDVLGTGAFSEVILAEDKRTQKLVAIKCIASMENEI
AVLHKIKHPNIVALDDIYESGGHLYLIMQLVSGGELFDRIVEKGFYTERD
ASRLIFQVLDAVKYLHDLGIVHRDLKPENLLYYSLDEDSKIMISDFGLSK
MEDPGTPGYVAPEVLAQKSKAVDCWSIGVIAYILLCGYPPFYDENDAKLF
EQILKAEYEFDSPYWDDISDSAKDFIRHLMEKDPEKRFTCEQALQHPWIA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4fg7 Chain A Residue 301 [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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PDB4fg7 Crystal structures of human CaMKIalpha reveal insights into the regulation mechanism of CaMKI.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G29 F31 S32 V34 A47 K49 V98 D162
Binding residue
(residue number reindexed from 1)		G21 F23 S24 V26 A39 K41 V81 D145
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 N146 D162 T181
Catalytic site (residue number reindexed from 1) D124 K126 N129 D145 T156
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:4fg7, PDBe:4fg7, PDBj:4fg7
PDBsum4fg7
PubMed23028635
UniProtQ14012|KCC1A_HUMAN Calcium/calmodulin-dependent protein kinase type 1 (Gene Name=CAMK1)

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