Structure of PDB 8xfc Chain D Binding Site BS02

Receptor Information
>8xfc Chain D (length=517) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAPLLSVEGLEVTFGTDAPAVCGVDLAVRSGQTVAVVGESGSGKSTTAAA
ILGLLPAGGRITAGRVVFDGRDITGADAKRLRSIRGREIGYVPQDPMTNL
NPVWKVGFQVTEALRANTDGRAARRRAVELLAEAGLPDPAKQAGRYPHQL
SGGMCQRALIAIGLAGRPRLLIADQPTSALDVTVQRQVLDHLQGLTDELG
TALLLITHDLALAAQRAEAVVVVRRGVVVESGAAQSILQSPQHEYTRRLV
AAAPSLGDILVVSELTKIYRESRGAPWRRVESRAVDGVSFRLPRASTLAI
VGESGSGKSTLARMVLGLLQPTSGTVVFDGTYDVGALARDQVLAFRRRVQ
PVFQNPYSSLDPMYSVFRAIEEPLRVHHVGDRRQRQRAVRELVDQVALPS
SILGRRPRELSGGQRQRVAIARALALRPEVLVCDQAVSALDVLVQAQILD
LLADLQADLGLTYLFISHDLAVIRQIADDVLVMRAGRVVEHASTEEVFSR
PRHEYTRQLLQAIPGAP
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 chain8xfc 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

[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]
PDB8xfc Cryo-EM structure of the ATP-bound Mtb DppABCD with the D445A mutation of DppA
Resolution3.89 Å
Binding residue
(original residue number in PDB)		F18 G45 S46 G47 K48 S49 T50 Q179
Binding residue
(residue number reindexed from 1)		F14 G41 S42 G43 K44 S45 T46 Q175
Annotation score4
External links