Structure of PDB 8gtu Chain A Binding Site BS01

Receptor Information
>8gtu Chain A (length=236) Species: 537021 (Candidatus Liberibacter asiaticus str. psy62) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQSALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFE
TAVSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQ
QDIRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKR
TDATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTR
SINEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSS
Ligand information
Ligand IDKG2
InChIInChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m1/s1
InChIKeyHOOSGZJRQIVJSZ-LLBVYWAGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[N+]12CCC(CC1)[CH](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
CACTVS 3.385C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7C[N+]12CCC(CC1)[C@@H](C2)OC(=O)C(c3ccccc3)(c4ccccc4)O
OpenEye OEToolkits 2.0.7C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O
FormulaC22 H26 N O3
Name[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
ChEMBL
DrugBank
ZINC
PDB chain8gtu Chain A Residue 301 [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]
PDB8gtu Identification and evaluation of potential inhibitor molecules against TcyA from Candidatus Liberibacter asiaticus.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		Y18 V58 I62 N75 A77 R82 H95 D126
Binding residue
(residue number reindexed from 1)		Y13 V53 I57 N70 A72 R77 H90 D121
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links