Structure of PDB 4fwi Chain B Binding Site BS02

Receptor Information
>4fwi Chain B (length=310) Species: 273068 (Caldanaerobacter subterraneus subsp. tengcongensis MB4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIIIRVEDLRAVYLVREGTIKAADGISLDILENSVTAIVGESASGKSTII
EAMTKTLPPNGRILSGRVLYKGKDLLTMREEELRKIRWKEIALVPQAAQQ
SLNPTMKVIEHFKDTVEAHGVRWSHSELIEKASEKLRMVRLNPEAVLNSY
PLQLSGGMKQRVLIALALLLDPVVLILDEPTSALDVLTQAHIIQLLKELK
KMLKITLIFVTHDIAVAAELADKVAVIYGGNLVEYNSTFQIFKNPLHPYT
RGLINSIMPIPGDPPSLLNPPSGCRFHPRCEYAMEICKKEKPKWIRLDGE
AHVACHLYEE
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 chain4fwi Chain B Residue 402 [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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PDB4fwi Structure of the nucleotide-binding domain of a dipeptide ABC transporter reveals a novel iron-sulfur cluster-binding domain
Resolution2.892 Å
Binding residue
(original residue number in PDB)		Y14 S43 A44 S45 G46 K47 S48 T49 N61 Q97
Binding residue
(residue number reindexed from 1)		Y13 S42 A43 S44 G45 K46 S47 T48 N60 Q96
Annotation score5
Enzymatic activity
Enzyme Commision number 7.4.2.9: ABC-type dipeptide transporter.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0015031 protein transport
GO:0015833 peptide transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4fwi, PDBe:4fwi, PDBj:4fwi
PDBsum4fwi
PubMed23385461
UniProtQ8RDH4|DPPD_CALS4 Dipeptide transport ATP-binding protein DppD (Gene Name=dppD)

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