Structure of PDB 1ji0 Chain A Binding Site BS01

Receptor Information
>1ji0 Chain A (length=240) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVSDIVLEVQSLHVYYGAIHAIKGIDLKVPRGQIVTLIGANGAGKTTTLS
AIAGLVRAQKGKIIFNGQDITNKPAHVINRMGIALVPEGRRIFPELTVYE
NLMMGAYNRKDKEGIKRDLEWIFSLFPRLKERLKQLGGTLSGGEQQMLAI
GRALMSRPKLLMMDEPSLGLAPILVSEVFEVIQKINQEGTTILLVEQNAL
GALKVAHYGYVLETGQIVLEGKASELLDNEMVRKAYLGVA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1ji0 Chain A Residue 302 [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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PDB1ji0 The 2.0 A Crystal Structure of ABC Transporter from Thermotoga maritima
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y15 G41 G43 K44 T45 T46 E87 E164
Binding residue
(residue number reindexed from 1)		Y16 G42 G44 K45 T46 T47 E88 E165
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0015658 branched-chain amino acid transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0015803 branched-chain amino acid transport
GO:0015807 L-amino acid transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ji0, PDBe:1ji0, PDBj:1ji0
PDBsum1ji0
PubMed
UniProtQ9X0M3

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