Structure of PDB 8ipr Chain A Binding Site BS01

Receptor Information
>8ipr Chain A (length=504) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRHDPLLRLTLELLRPRLGRFLLAAALGVLSLGSALALAGISAWLITRAW
QMPPVLDLTVAVVAVRALGISRGVLGYCQRLASHDSALRAAANARTGLYR
KLADAPPDEAMRLPSGELVARLGPAVDELADVLVRALLPIVVAVVLGCAA
VGVIAVISPASAAVLAVCLVVAGVVAPALAARAAHASETVAAEHRSQRDT
AGMLALEHAPELRVSGRLDSVIATFERHHRAWGEAADRAAAPAAVAAAMP
TAAMGVSVVGAVIAGIALAPTVAPTTAAILMLLPLSAFEATTALPDAAAQ
LMRSRVAARRLLELTTPTPLRSRPDVATVDLAPGDRLAVVGPSGSGKTTM
LMAIADRLNGAGGETPQRAAVFAEDAHLFDTTVRDNLLVVRGDATDTELV
AALDRVGLGEWLAGLPDGLSTVLVGGAAAVSAGQRRRLLIARALISAFPV
VLLDQPTENLDAGDARQMLEGLLTPGALFAADRTVVVATHHLPPGFDCPI
VRCT
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 chain8ipr Chain A Residue 602 [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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PDB8ipr Cryo-EM structures of a prokaryotic heme transporter CydDC.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R324 R326 S346 G349 K350 T351 T352
Binding residue
(residue number reindexed from 1)		R321 R323 S343 G346 K347 T348 T349
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
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:8ipr, PDBe:8ipr, PDBj:8ipr
PDBsum8ipr
PubMed37144855
UniProtA4ZHS8

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