Structure of PDB 5kwa Chain B Binding Site BS01

Receptor Information
>5kwa Chain B (length=454) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPSGYGVLLATHDDDTVDVFTSGRKMRLTCSPNIDAASLKKGQTVRLNEA
LTVVEAGTFEAVGEISTLREILADGHRALVVGHADEERVVWLADPLIPRK
LRPGDSLLVDTKAGYAFERIPKAEVEDLVLEEVPDVSYADIGGLSRQIEQ
IRDAVELPFLHKELYREYSLRPPKGVLLYGPPGCGKTLIAKAVANSLAKK
MAKSYFLNIKGPELLNGETERHIRLIFQRAREKASEGTPVIVFFDEMDSI
FVVPQLLSEIDGVEGLENVIVIGASNREDMIDPAILRPGRLDVKIKIERP
DAEAAQDIYSKYLTEFLPVHADDLAEFDGDRSACIKAMIEKVVDRMYAEI
DDNRFLEVTYANGDKEVMYFKDFNSGAMIQNVVDRAKKNAIKSVLETGQP
GLRIQHLLDSIVDEFAENEDLPNTTNPDDWARISGKKGERIVYIRTLASR
AIDT
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 chain5kwa Chain B Residue 701 [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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PDB5kwa Mycobacterium tuberculosis proteasomal ATPase Mpa has a beta-grasp domain that hinders docking with the proteasome core protease
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G255 P295 G296 C297 G298 K299 T300 L301 I448 Y452 G516 A517
Binding residue
(residue number reindexed from 1)		G142 P182 G183 C184 G185 K186 T187 L188 I308 Y312 G376 A377
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0010498 proteasomal protein catabolic process
GO:0019941 modification-dependent protein catabolic process
Cellular Component
GO:0000502 proteasome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kwa, PDBe:5kwa, PDBj:5kwa
PDBsum5kwa
PubMed28419599
UniProtP9WQN5|ARC_MYCTU Proteasome-associated ATPase (Gene Name=mpa)

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