Structure of PDB 8wdb Chain D Binding Site BS01

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 601 [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)		F18 S44 G45 G47 K48 S49 T50 H212 R427 E431 S433 G434 G435
Binding residue
(residue number reindexed from 1)		F13 S39 G40 G42 K43 S44 T45 H207 R404 E408 S410 G411 G412
Annotation score4
External links