Structure of PDB 8wdb Chain D Binding Site BS02

Receptor Information
>8wdb Chain D (length=513) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APLLSVEGLEVTFGTDAPAVCGVDLAVRSGQTVAVVGESGSGKSTTAAAI
LGLLPAGGRITAGRVVFDGRDITGADAKRLRSIRGREIGYVPQDPMTNLN
PVWKVGFQVTEALRANTDGRAARRRAVELLAEAGLPDPAKQAGRYPHQLS
GGMCQRALIAIGLAGRPRLLIADQPTSALDVTVQRQVLDHLQGLTDELGT
ALLLITHDLALAAQRAEAVVVVRRGVVVESGAAQSILQSPQHEYTRRLVA
AAPSLGDILVVSELTKIYRESRGAPWRRVESRAVDGVSFRLPRASTLAIV
GESGSGKSTLARMVLGLLQPTSGTVVFDGTYDVGALARDQVLAFRRRVQP
VFQNPYSSLDPMYSVFRAIEEPLRVHHVGDRRQRQRAVRELVDQVALPSS
ILGRRPRELSGGQRQRVAIARALALRPEVLVCDQAVSALDVLVQAQILDL
LADLQADLGLTYLFISHDLAVIRQIADDVLVMRAGRVVEHASTEEVFSRP
RHEYTRQLLQAIP
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 chain8wdb Chain D 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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PDB8wdb Cryo-EM structure of the ATP-bound DppABCD complex
Resolution2.86 Å
Binding residue
(original residue number in PDB)		Q153 S155 G157 Y291 S326 G329 K330 S331 T332 Q376
Binding residue
(residue number reindexed from 1)		Q148 S150 G152 Y268 S303 G306 K307 S308 T309 Q353
Annotation score4
External links