Structure of PDB 5efq Chain C Binding Site BS01

Receptor Information
>5efq Chain C (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGKRCVDKFDIIGIIGEGTYGQVYKARDKDTGEMVALKKVRLDNEKEGFP
ITAIREIKILRQLTHQSIINMKEIVTDKEGAFYLVFEYMDHDLMGLLESG
LVHFNENHIKSFMRQLMEGLDYCHKKNFLHRDIKCSNILLNNRGQIKLAD
FGLARLYSSEESRPYTNKVITLWYRPPELLLGEERYTPAIDVWSCGCILG
ELFTKKPIFQANQELAQLELISRICGSPCPAVWPDVIKLPYFNTMKPKKQ
YRRKLREEFVFIPAAALDLFDYMLALDPSKRCTAEQALQCEFLRDVEPSK
MPPPDLPLWQDCHELWSKKRRRQKQM
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5efq Chain C Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5efq Structural and Functional Analysis of the Cdk13/Cyclin K Complex.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I711 A732 K734 M794 L844 D855 H1018
Binding residue
(residue number reindexed from 1)		I15 A36 K38 M89 L139 D150 H313
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D837 K839 S841 N842 D855 S867 T876
Catalytic site (residue number reindexed from 1) D132 K134 S136 N137 D150 S162 T171
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit 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:5efq, PDBe:5efq, PDBj:5efq
PDBsum5efq
PubMed26748711
UniProtQ14004|CDK13_HUMAN Cyclin-dependent kinase 13 (Gene Name=CDK13)

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