Structure of PDB 6xi8 Chain A Binding Site BS01

Receptor Information
>6xi8 Chain A (length=290) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYTKEKKVGEGTYAVVYLGCKIAIKEIKTSKDGLDMSAIREVKYLQEMQH
PNVIELIDIFMAYDNLNLVLEFLPTDLEVVIKDKSILFTPADIKAWMLMT
LRGVYHCHRNFILHRDLKPNNLLFSPDGQIKVADFGLARAIPAPHEILTS
NVVTRWYRAPELLFGAKHYTSAIDIWSVGVIFAELMLRIPYLPGQNDVDQ
MEVTFRALGTPTDRDWPEVSSFMTYNKLQIYPPPSRDELRKRFIAASEYA
LDFMCGMLTMNPQKRWTAVQCLESDYFKELPPPSDPSSIK
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 chain6xi8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xi8 Structure of TFIIK for phosphorylation of CTD of RNA polymerase II.
Resolution3.64 Å
Binding residue
(original residue number in PDB)		L83 E84 F85 K131 N134 D147
Binding residue
(residue number reindexed from 1)		L70 E71 F72 K118 N121 D134
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D129 K131 N134 D147 I160 T167
Catalytic site (residue number reindexed from 1) D116 K118 N121 D134 I147 T154
Enzyme Commision number 2.7.11.23: [RNA-polymerase]-subunit kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004693 cyclin-dependent protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008353 RNA polymerase II CTD heptapeptide repeat kinase activity
Biological Process
GO:0006289 nucleotide-excision repair
GO:0006355 regulation of DNA-templated transcription
GO:0006360 transcription by RNA polymerase I
GO:0006366 transcription by RNA polymerase II
GO:0006367 transcription initiation at RNA polymerase II promoter
GO:0006370 7-methylguanosine mRNA capping
GO:0006468 protein phosphorylation
GO:0006995 cellular response to nitrogen starvation
GO:0009891 positive regulation of biosynthetic process
GO:0010508 positive regulation of autophagy
GO:0016310 phosphorylation
GO:0032968 positive regulation of transcription elongation by RNA polymerase II
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0051301 cell division
GO:0051726 regulation of cell cycle
GO:1905866 positive regulation of Atg1/ULK1 kinase complex assembly
Cellular Component
GO:0005634 nucleus
GO:0005675 transcription factor TFIIH holo complex
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070985 transcription factor TFIIK complex
GO:1902554 serine/threonine protein kinase complex

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Biological Process
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Cellular Component
External links
PDB RCSB:6xi8, PDBe:6xi8, PDBj:6xi8
PDBsum6xi8
PubMed33827808
UniProtP06242|KIN28_YEAST Serine/threonine-protein kinase KIN28 (Gene Name=KIN28)

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