Structure of PDB 4s0f Chain B Binding Site BS02

Receptor Information
>4s0f Chain B (length=565) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FAGFLKPLKKTVLCIFLASLLYTALGIAGSFYIKFLFDDLIKFEKLNDLH
IISAGFAVIFLLQIFLNYYRSILVTKLGMSIDKSIMMEYYSHVLKLPMNF
FNSRKVGEIISRFMDASKIRQAISGATLTIMIDTIMAVIGGILLYIQNSS
LFFISFIIILLYGIIVTVFNKPIQNANRQIMEDNAKLTSALVESVKGIET
IKSFGAEEQTEKSTRDKIETVMKSSFKEGMLYINLSSLTGIVAGLGGIVI
LWAGAYNVIKGNMSGGQLLAFNALLAYFLTPVKNLIDLQPLIQTAVVASN
RLGEILELATEKELREDSDDFVISLKGDIEFRNVDFRYGLRKPVLKNINL
TIPKGKTVAIVGESGSGKTTLAKLLMNFYSPEKGDILINGHSIKNISLEL
IRKKIAFVSQDVFIFSGTVKENLCLGNENVDMDEIIKAAKMANAHDFIEK
LPLKYDTFLNESGANLSEGQKQRLAIARALLKKPDILILDQATSNLDSIT
ENHIKDAIYGLEDDVTVIIIAHRLSTIVNCDKIYLLKDGEIVESGSHTEL
IALKGCYFKMWKQTE
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain4s0f Chain B 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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PDB4s0f Crystal structures of a polypeptide processing and secretion transporter.
Resolution5.515 Å
Binding residue
(original residue number in PDB)		Y495 S521 G522 I677
Binding residue
(residue number reindexed from 1)		Y338 S364 G365 I520
Annotation score4
Enzymatic activity
Enzyme Commision number 3.4.22.-
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:4s0f, PDBe:4s0f, PDBj:4s0f
PDBsum4s0f
PubMed26201595
UniProtA3DCU1

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