Structure of PDB 6tqf Chain A Binding Site BS02

Receptor Information
>6tqf Chain A (length=634) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPKLFKPSIDWSRAFPDSVYWVGKAWTISAICVLAILVLLRYLTPWGRQ
FWRITRAYFVGPNSVRVWLMLGVLLLSVVLAVRLNVLFSYQGNDMYTALQ
KAFEGIASGDGTVKRSGVRGFWMSIGVFSVMAVLHVTRVMADIYLTQRFI
IAWRVWLTHHLTQDWLDGRAYYRDLFIDETIDNPDQRIQQDVDIFTAGAG
GTPNAPSNGTASTLLFGAVQSIISVISFTAILWNLSGTLNIFGVSIPRAM
FWTVLVYVFVATVISFIIGRPLIWLSFRNEKLNAAFRYALVRLRDAAEAV
GFYRGERVEGTQLQRRFTPVIDNYRRYVRRSIAFNGWNLSVSQTIVPLPW
VIQAPRLFAGQIDFGDVGQTATSFGNIHDSLSFFRNNYDAFASFRAAIIR
LHGLVDANEKGRALPAVLTRPSDDESVELNDIEVRTPAGDRLIDPLDVRL
DRGGSLVITGRSGAGKTTLLRSLAELWPYASGTLHRPGGENETMFLSQLP
YVPLGTLRDVVCYPNSAAAIPDATLRDTLTKVALAPLCDRLDEERDWAKV
LSPGEQQRVAFARILLTKPKAVFLDGSTSALDTGLEFALYQLLRSELPDC
IVISVSHRPALERLHENQLELLGGGQWRLAPVEA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6tqf Chain A Residue 807 [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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PDB6tqf A mycobacterial ABC transporter mediates the uptake of hydrophilic compounds.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		S462 G465 K466 T467 T468 Q498
Binding residue
(residue number reindexed from 1)		S462 G465 K466 T467 T468 Q498
Annotation score3
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0052572 response to host immune response
GO:0055085 transmembrane transport
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6tqf, PDBe:6tqf, PDBj:6tqf
PDBsum6tqf
PubMed32296172
UniProtP9WQI9|BACA_MYCTU Hydrophilic compounds import ATP-binding/permease protein BacA (Gene Name=bacA)

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