Structure of PDB 2jas Chain F Binding Site BS01

Receptor Information
>2jas Chain F (length=193) Species: 44101 (Mycoplasma mycoides subsp. mycoides SC) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKT
VFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQT
DYNTYIDFYNNVVLENSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEY
WETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNS
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain2jas Chain F Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jas Structure-Function Analysis of a Bacterial Deoxyadenosine Kinase Reveals the Basis for Substrate Specificity.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V9 G10 G12 K13 S14 F39 Y42 Y43 M53 Q54 D77 R78 D83 F86 E150
Binding residue
(residue number reindexed from 1)		V10 G11 G13 K14 S15 F40 Y43 Y44 M54 Q55 D78 R79 D84 F87 E143
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.113: deoxyguanosine kinase.
Gene Ontology
Molecular Function
GO:0004138 deoxyguanosine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0019136 deoxynucleoside kinase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0009157 deoxyribonucleoside monophosphate biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2jas, PDBe:2jas, PDBj:2jas
PDBsum2jas
PubMed17229440
UniProtQ93IG4

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