Structure of PDB 6xtx Chain 7 Binding Site BS02

Receptor Information
>6xtx Chain 7 (length=598) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYALEKEKVKKFLQEFYQDDELGKKQFKYGNQLVRLAHREQVALYVDLDD
VAEDDPELVDSICENARRYAKLFADAVQELLPQYKQYPAELMRRFELYFQ
GPSSNKPRVIREVRADSVGKLVTVRGIVTRVSEVKPKMVVATYTCDQCGA
ETYQPIQSPTFMPLIMCPSQECQTNRSGGRLYLQTRGSRFIKFQEMKMQE
HSDQVPVGNIPRSITVLVEGENTRIAQPGDHVSVTGIFLPILRGLLSETY
LEAHRIVKMNKSEDDESGAGELTREELRQIAEEDFYEKLAASIAPEIYGH
EDVKKALLLLLVGGVDQSPRGMKIRGNINICLMGDPGVAKSQLLSYIDRL
APRSQYTTGRGSSGVGLTAAVLRDSVSGELTLEGGALVLADQGVCCIDEF
DKMAEADRTAIHEVMEQQTISIAKAGILTTLNARCSILAAANPAYGRYNP
RRSLEQNIQLPAALLSRFDLLWLIQDRPDRDNDLRLAQHITYVHQHSRQP
PSQFEPLDMKLMRRYIAMCREKQPMVPESLADYITAAYVEMRREAWASKD
ATYTSARTLLAILRLSTALARLRMVDVVEKEDVNEAIRLMEMSKDSLL
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 chain6xtx Chain 4 Residue 902 [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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PDB6xtx CryoEM structures of human CMG-ATP gamma S-DNA and CMG-AND-1 complexes.
Resolution3.29 Å
Binding residue
(original residue number in PDB)		M369 R514 R604
Binding residue
(residue number reindexed from 1)		M322 R467 R557
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003678 DNA helicase activity
GO:0003697 single-stranded DNA binding
GO:0004386 helicase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0017116 single-stranded DNA helicase activity
Biological Process
GO:0000727 double-strand break repair via break-induced replication
GO:0006139 nucleobase-containing compound metabolic process
GO:0006260 DNA replication
GO:0006268 DNA unwinding involved in DNA replication
GO:0006270 DNA replication initiation
GO:0006271 DNA strand elongation involved in DNA replication
GO:0006974 DNA damage response
GO:0008283 cell population proliferation
GO:0030174 regulation of DNA-templated DNA replication initiation
GO:0032508 DNA duplex unwinding
GO:0042325 regulation of phosphorylation
GO:0071466 cellular response to xenobiotic stimulus
Cellular Component
GO:0000781 chromosome, telomeric region
GO:0000785 chromatin
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005730 nucleolus
GO:0005829 cytosol
GO:0016020 membrane
GO:0042555 MCM complex
GO:0071162 CMG complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6xtx, PDBe:6xtx, PDBj:6xtx
PDBsum6xtx
PubMed32453425
UniProtP33993|MCM7_HUMAN DNA replication licensing factor MCM7 (Gene Name=MCM7)

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