Structure of PDB 4k8o Chain A Binding Site BS01

Receptor Information
>4k8o Chain A (length=254) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLAPLNMKGLVKFQDVSFAYPNHPNVQVLQGLTFTLYPGKVTALVGPNG
SGKSTVAALLQNLYQPTGGKVLLDGEPLVQYDHHYLHTQVAAVGQEPLLF
GRSFRENIAYGLTRTPTMEEITAVAMESGAHDFISGFPQGYDTEVGETGN
QLSGGQRQAVALARALIRKPRLLILDNATSALAAGNQLRVQRLLYESPEW
ASRTVLLITQQLSLAERAHHILFLKEGSVCEQGTHLQLMERGGCYRSMVE
ALAA
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 chain4k8o Chain A Residue 801 [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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PDB4k8o Mechanistic determinants of the directionality and energetics of active export by a heterodimeric ABC transporter.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Y489 V497 N517 G518 S519 G520 K521 S522 T523 Q678
Binding residue
(residue number reindexed from 1)		Y21 V29 N49 G50 S51 G52 K53 S54 T55 Q210
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=3.77,Kd=170uM
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:4k8o, PDBe:4k8o, PDBj:4k8o
PDBsum4k8o
PubMed25377891
UniProtP36370|TAP1_RAT Antigen peptide transporter 1 (Gene Name=Tap1)

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