Structure of PDB 2ixf Chain C Binding Site BS01

Receptor Information
>2ixf Chain C (length=252) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLAPLNMKGLVKFQDVSFAYPNHPNVQVLQGLTFTLYPGKVTALVGPNG
SGKSTVAALLQNLYQPTGGKVLLDGEPLVQYDHHYLHTQVAAVGQEPLLF
GRSFRENIAYGLTRTPTMEEITAVAMESGAHDFISGFPQGYDTEVGETGN
QLSGGQRQAVALARALIRKPRLLILDQATSALDAGNQLRVQRLLYESPEW
ASRTVLLITHQLSLAERAHHILFLKEGSVCEQGTHLQLMERGGCYRSMVE
AL
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 chain2ixf Chain C Residue 1 [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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PDB2ixf Distinct Structural and Functional Properties of the ATPase Sites in an Asymmetric Abc Transporter.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y489 V497 N517 G518 G520 K521 S522 T523 H678
Binding residue
(residue number reindexed from 1)		Y21 V29 N49 G50 G52 K53 S54 T55 H210
Annotation score5
Enzymatic activity
Enzyme Commision number 7.4.2.14: ABC-type antigen peptide transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:2ixf, PDBe:2ixf, PDBj:2ixf
PDBsum2ixf
PubMed17018292
UniProtP36370|TAP1_RAT Antigen peptide transporter 1 (Gene Name=Tap1)

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