Structure of PDB 7wix Chain A Binding Site BS01

Receptor Information
>7wix Chain A (length=571) 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
HDRVLRLPDGYDTVLGANSGLSGGERQRLTIARAILGDTPVLILDEATAF
ADPESEYLVQQALNRLTRDRTVLVIAHRLHTITRADQIVVLDHGRIVERG
THEELLAAGGRYCRLWDTGQG
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7wix 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7wix Cryo-EM structure of Mycobacterium tuberculosis irtAB in complex with ADP
Resolution3.53 Å
Binding residue
(original residue number in PDB)		Y619 V625 S645 G646 G648 K649 S650 T651
Binding residue
(residue number reindexed from 1)		Y344 V350 S370 G371 G373 K374 S375 T376
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7wix, PDBe:7wix, PDBj:7wix
PDBsum7wix
PubMed36882106
UniProtP9WQJ9|IRTA_MYCTU Mycobactin import ATP-binding/permease protein IrtA (Gene Name=irtA)

[Back to BioLiP]