Structure of PDB 4kft Chain B Binding Site BS01

Receptor Information
>4kft Chain B (length=197) Species: 754004 (Sulfolobus turreted icosahedral virus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPDDIVVLVGRKKSGKSYLIKHYFIPVLKAHKISYIIDDHNSEYSKFGY
NATSLSDIVSKQYVVVYDNDDFFEKLWQASKLHSKKYGTTVLIIDEAYYH
FKYKQKVTPAIDEALHANRHAGLGLILSTQRVYDLMPIVYKQADLIIMFY
TREPNELRWISKYISAEAAEKVKTLKQYHFLIYDVNSQTIKIHKPIL
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 chain4kft Chain B Residue 301 [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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PDB4kft The Structure of the NTPase That Powers DNA Packaging into Sulfolobus Turreted Icosahedral Virus 2.
Resolution2.241 Å
Binding residue
(original residue number in PDB)		K13 K14 G16 K17 S18 Y19 Y186
Binding residue
(residue number reindexed from 1)		K13 K14 G16 K17 S18 Y19 Y178
Annotation score1
Enzymatic activity
Enzyme Commision number 3.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4kft, PDBe:4kft, PDBj:4kft
PDBsum4kft
PubMed23698307
UniProtD5IEZ9

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