Structure of PDB 5yk0 Chain A Binding Site BS01

Receptor Information
>5yk0 Chain A (length=399) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEVTAELMEKAANQLFTVLGELKGGAMKVGQALSVMEAAIPDEFGEPYRE
ALTKLQKDAPPLPASKVHRVLDGQLGTKWRERFSSFNDTPVASASIGQVH
KAIWSDGREVAVKIQYPGADEALRADLKTMQRMVGVLKQLSPGADVQGVV
DELVERTEMELDYRLEAANQRAFAKAYHDHPRFQVPHVVASAPKVVIQEW
IEGVPMAEIIRHGTTEQRDLIGTLLAELTFDAPRRLGLMHGDAHPGNFML
LPDGRMGIIDFGAVAPMPGGFPIELGMTIRLAREKNYDLLLPTMEKAGLI
QRGRQVSVREIDEMLRQYVEPIQVEVFHYTRKWLQKMTVSQIDRSVAQIR
TARQMDLPAKLAIPMRVIASVGAILCQLDAHVPIKALSEELIPGFAEPD
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 chain5yk0 Chain A Residue 501 [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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PDB5yk0 Discovery of the first macrolide antibiotic binding protein in Mycobacterium tuberculosis: a new antibiotic resistance drug target.
Resolution2.102 Å
Binding residue
(original residue number in PDB)		A138 S139 A155 K157 Q242 W244 I245
Binding residue
(residue number reindexed from 1)		A94 S95 A111 K113 Q198 W200 I201
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:5yk0, PDBe:5yk0, PDBj:5yk0
PDBsum5yk0
PubMed29350349
UniProtO53343

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