Structure of PDB 8ipr Chain E Binding Site BS03

Receptor Information
>8ipr Chain E (length=515) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYFQSNVVIAGCTIASAVVLAHIVAGIITNPATALGGETDWAPGLVALAV
LWSVRVVAQWFQGRLSQRGATAVIGELSRQVLSSVTTSSPRRLAADRDSA
AAVVTRGLDGLRPYFTGYLPAVVLAGILTPAALVVMAAYDWQAAAIVVIA
LPLIPIFMVLIGLLTAERSAAALTAMTTLQGRMLDLIAGIPTLRAVGRAG
GSVQRIAELSASHRRSTMATLRISFLSALVLELLATLGVALVAVSVGLRL
VFGDMTLAAGLTALLLAPEVFWPLRRVGAAFHAAQDGKTAAEQALRLCAE
PHPPTGHEVVPAGAPVIEVPALKAVMEPGRVTVLTGPNGVGKSTLLQAIL
GLQESPCGPILVAGVEVGALDRSAWWGRLAWMPHRPVLVPGTVRENLELL
GPVPGLDEVCRSVGFDEVLGELPDGSETPLGRGGVGLSLGQRQRLGLVRA
LGAPADVLLLDQPTAHLDGALEDRVLAAIVARARAGATVVMVGHRAPVLA
AADHVVTMESSLVAP
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 E 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)		R85 N332 G333 V334 K336 S337 T338 P509
Binding residue
(residue number reindexed from 1)		R91 N338 G339 V340 K342 S343 T344 P515
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.3.25: Transferred entry: 7.3.2.3.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0042883 cysteine 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:8ipr, PDBe:8ipr, PDBj:8ipr
PDBsum8ipr
PubMed37144855
UniProtA0QXA6

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