Structure of PDB 6z4x Chain B Binding Site BS01

Receptor Information
>6z4x Chain B (length=322) Species: 209285 (Thermochaetoides thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDPVEQMNEAEKRKYIKGKKLGEGTYANVYLGHSRDDPNFKVAIKKIKVQ
AQYKDGMAPDAVRELKYLRELRGHPNIIGLISVFSSKDQNLNLVLEYLPL
GDLEMLIRDVERVRYGAADIKAWMGMLTRAVWWCHENFILHRDIKPNNLL
IAADGEVKLADFGLARSFADPGRRMTANVITRWYRPPELLFGARHYGGAV
DIWSVGMVFAELIIRSPFLPGNTEMEQITLICKHIGTPTEENWPGVSKLP
EWWDPMEEPIPVWGKDAYMARFGAVGSEGVDLLWRTLQLDPKKRITAREM
LEHRWWRTDPKPTRKEDLPKKS
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6z4x Chain B Residue 501 [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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PDB6z4x Structural basis for CDK7 activation by MAT1 and Cyclin H.
Resolution2.98 Å
Binding residue
(original residue number in PDB)		V106 A120 L175
Binding residue
(residue number reindexed from 1)		V29 A43 L98
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D220 K222 N225 D238 R251 T258
Catalytic site (residue number reindexed from 1) D143 K145 N148 D161 R174 T181
Enzyme Commision number 2.7.11.22: cyclin-dependent 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:0005524 ATP binding
GO:0008353 RNA polymerase II CTD heptapeptide repeat kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005675 transcription factor TFIIH holo complex
GO:0005737 cytoplasm
GO:0070985 transcription factor TFIIK complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6z4x, PDBe:6z4x, PDBj:6z4x
PDBsum6z4x
PubMed33055219
UniProtG0SFC6

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