Structure of PDB 6xtx Chain 4 Binding Site BS02

Receptor Information
>6xtx Chain 4 (length=598) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVAACKENFQRFLQRFIDPLAKEEITEPLYMQRLGEINVIGEPFLNVNCE
HIKSFDKNLYRQLISYPQEVIPTFDMAVNEIFFDRYPDSILEHQIQVRPF
NALKTKNMRNLNPEDIDQLITISGMVIRTSQLIPEMQEAFFQCQVCAHTT
RVEMDRGRIAEPSVCGRCHTTHSMALIHNRSLFSDKQMIKLQESPEDMPA
GQTPHTVILFAHNDLVDKVQPGDRVNVTGIYRAVPIRVNPRVSNVKSVYK
THIDVIHYRKTDAKRLHGLDEEAEQKLFSEKRVELLKELSRKPDIYERLA
SALAPSIYEHEDIKKGILLQLFGGTRKDFSHTGRGKFRAEINILLCGDPG
TSKSQLLQYVYNLVPRGQYTSGKGSSAVGLTAYVMKDPETRQLVLQTGAL
VLSDNGICCIDEFDKMNESTRSVLHEVMEQQTLSIAKAGIICQLNARTSV
LAAANPIESQWNPKKTTIENIQLPHTLLSRFDLIFLLLDPQDEAYDRRLA
HHLVALYYQLDMAVLKDYIAYAHSTIMPRLSEEASQALIEAYVDMRKIGS
SRGMVSAYPRQLESLIRLAEAHAKVRLSNKVEAIDVEEAKRLHREALK
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)		I470 Y471 G513 S515 K516 S517 N618
Binding residue
(residue number reindexed from 1)		I307 Y308 G350 S352 K353 S354 N455
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:0030174 regulation of DNA-templated DNA replication initiation
GO:0032508 DNA duplex unwinding
GO:1902975 mitotic DNA replication initiation
Cellular Component
GO:0000781 chromosome, telomeric region
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0016020 membrane
GO:0042555 MCM complex
GO:0071162 CMG complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6xtx, PDBe:6xtx, PDBj:6xtx
PDBsum6xtx
PubMed32453425
UniProtP33991|MCM4_HUMAN DNA replication licensing factor MCM4 (Gene Name=MCM4)

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