Structure of PDB 8gu1 Chain A Binding Site BS01

Receptor Information
>8gu1 Chain A (length=234) Species: 537021 (Candidatus Liberibacter asiaticus str. psy62) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETA
VSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQQD
IRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKRTD
ATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTRSI
NEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSS
Ligand information
Ligand ID1II
InChIInChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
InChIKeyYVUQSNJEYSNKRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC(=O)N2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
FormulaC28 H29 F2 N3 O
Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one
ChEMBLCHEMBL1423
DrugBankDB01100
ZINCZINC000004175630
PDB chain8gu1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gu1 Identification and evaluation of potential inhibitor molecules against TcyA from Candidatus Liberibacter asiaticus.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		T14 D15 Y18 S22 V58 L61 V74 N75 A77 R82 T125 L127 F144 P162
Binding residue
(residue number reindexed from 1)		T7 D8 Y11 S15 V51 L54 V67 N68 A70 R75 T118 L120 F137 P155
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links