Structure of PDB 2ixf Chain D Binding Site BS02

Receptor Information
>2ixf Chain D (length=250) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSLAPLNMKGLVKFQDVSFAYPNHPNVQVLQGLTFTLYPGKVTALVGPN
GSGKSTVAALLQNLYQPTGGKVLLDGEPLVQYDHHYLHTQVAAVGQLLFG
RSFRENIAYGLTRTPTMEEITAVAMESGAHDFISGFPQGYDTEVGETGNQ
LSGGQRQAVALARALIRKPRLLILDQATSALDAGNQLRVQRLLYESPEWA
SRTVLLITHQLSLAERAHHILFLKEGSVCEQGTHLQLMERGGCYRSMVEA
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 D 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 S519 G520 K521 S522 T523 H678
Binding residue
(residue number reindexed from 1)		Y22 V30 N50 G51 S52 G53 K54 S55 T56 H209
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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