Structure of PDB 7t57 Chain A Binding Site BS02

Receptor Information
>7t57 Chain A (length=715) Species: 1515 (Acetivibrio thermocellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKYVCVRQYDLTDCGAACLSSIAQYYGLKMSLAKIREMTGTDTQGTNAYG
LIHAAKQLGFSAKGVKASKEDLLKDFRLPAIANVIVDNRLAHFVVIYSIK
NRIITVADPGKGIVRYSMDDFCSIWTGGLVLLEPGEAFQKGDYTQNMMVK
FAGFLKPLKKTVLCIFLASLLYTALGIAGSFYIKFLFDDLIKFEKLNDLH
IISAGFAVIFLLQIFLNYYRSILVTKLGMSIDKSIMMEYYSHVLKLPMNF
FNSRKVGEIISRFMDASKIRQAISGATLTIMIDTIMAVIGGILLYIQNSS
LFFISFIIILLYGIIVTVFNKPIQNANRQIMEDNAKLTSALVESVKGIET
IKSFGAEEQTEKSTRDKIETVMKSSFKEGMLYINLSSLTGIVAGLGGIVI
LWAGAYNVIKGNMSGGQLLAFNALLAYFLTPVKNLIDLQPLIQTAVVASN
RLGEILELATEKELREDSDDFVISLKGDIEFRNVDFRYGLRKPVLKNINL
TIPKGKTVAIVGESGSGKTTLAKLLMNFYSPEKGDILINGHSIKNISLEL
IRKKIAFVSQDVFIFSGTVKENLCLGNENVDMDEIIKAAKMANAHDFIEK
LPLKYDTFLNESGANLSEGQKQRLAIARALLKKPDILILDEATSNLDSIT
ENHIKDAIYGLEDDVTVIIIAHRLSTIVNCDKIYLLKDGEIVESGSHTEL
IALKGCYFKMWKQTE
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 chain7t57 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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PDB7t57 Structures of the peptidase-containing ABC transporter PCAT1 under equilibrium and nonequilibrium conditions.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		Y495 S521 G522 S523 G524 K525 T526 T527
Binding residue
(residue number reindexed from 1)		Y488 S514 G515 S516 G517 K518 T519 T520
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0043214 ABC-type bacteriocin transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006508 proteolysis
GO:0006869 lipid transport
GO:0043213 bacteriocin transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7t57, PDBe:7t57, PDBj:7t57
PDBsum7t57
PubMed35074919
UniProtA3DCU1

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