Structure of PDB 7wiw Chain A Binding Site BS02

Receptor Information
>7wiw Chain A (length=570) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWRAQAASRLLAPLKLPLVLSGVLAALVTLAQLAPFVLLVELSRLLVSGA
GAHRLFTVGFAAVGLLGTGALLAAALTLWLHVIDARFARALRLRLLSKLS
RLPLGWFTSRGSGSIKKLVTDDTLALHYLVTHAVPDAVAAVVAPVGVLVY
LFVVDWRVALVLFGPVLVYLTITSSLTIQSGPRIVQAQRWAEKMNGEAGS
YLEGQPVIRVFGAASSSFRRRLDEYIGFLVAWQRPLAGKKTLMDLATRPA
TFLWLIAATGTLLVATHRMDPVNLLPFMFLGTTFGARLLGIAYGLGGLRT
GLLAARHLQVTLDETELAVREHPREPLDGEAPATVVFDHVTFGYRPGVPV
IQDVSLTLRPGTVTALVGPSGSGKSTLATLLARFHDVERGAIRVGGQDIR
SLAADELYTRVGFVLQEAQLVHGTAAENIALAVPDAPAEQVQVAAREAQI
HDRVLRLPDGYDTVLGANSGLSGGERQRLTIARAILGDTPVLILDQATAF
ADPESEYLVQQALNRLTRDRTVLVIAHRLHTITRADQIVVLDHGRIVERG
THEELLAAGGRYCRLWDTGQ
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 chain7wiw Chain A Residue 901 [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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PDB7wiw Cryo-EM structure of Mycobacterium tuberculosis irtAB complexed with ATP in an occluded conformation
Resolution3.12 Å
Binding residue
(original residue number in PDB)		Y619 V625 S645 S647 G648 K649 S650 T651 Q691 H802
Binding residue
(residue number reindexed from 1)		Y344 V350 S370 S372 G373 K374 S375 T376 Q416 H527
Annotation score5
Enzymatic activity
Enzyme Commision number 7.2.2.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0015343 siderophore-iron transmembrane transporter activity
GO:0016491 oxidoreductase activity
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0071949 FAD binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006879 intracellular iron ion homeostasis
GO:0010106 cellular response to iron ion starvation
GO:0033214 siderophore-dependent iron import into cell
GO:0044718 siderophore transmembrane transport
GO:0044847 iron acquisition from host
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wiw, PDBe:7wiw, PDBj:7wiw
PDBsum7wiw
PubMed36882106
UniProtP9WQJ9|IRTA_MYCTU Mycobactin import ATP-binding/permease protein IrtA (Gene Name=irtA)

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