Structure of PDB 6xyc Chain A Binding Site BS01

Receptor Information
>6xyc Chain A (length=285) Species: 256318 (metagenome) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGPAEDTYSTSWTNVNYASDSLESHNLDIYLPKEQKTAYKAIIIIYGSAW
FANNAKAMASASIGAPLLKAGFAVISINHRSSMEAIWPAQIQDVKAAIRY
VRSNAAKYNIDPSFIGITGFSSGGHLSAFAGVTNGVKTLTSGDLTVDIEG
SLGNYLSTGSHVDAVVDWFGPVDMAHMSNCVAPNDASTPEAVLIGKKDPR
EEPDWVKLISPINFVDKDDPDILIIHGDADNVVPHCQSVNLKNVYDNAGA
KATFISVPGGGHGPGCFDTQYFKDMTDFFTEQSTK
Ligand information
Ligand IDAES
InChIInChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
InChIKeyMGSKVZWGBWPBTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(F)(=O)c1ccc(cc1)CCN
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(=O)(=O)F
CACTVS 3.370NCCc1ccc(cc1)[S](F)(=O)=O
FormulaC8 H10 F N O2 S
Name4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
AEBSF
ChEMBLCHEMBL1096339
DrugBankDB07347
ZINCZINC000008034834
PDB chain6xyc Chain A Residue 701 [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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PDB6xyc Polysaccharide utilization loci-driven enzyme discovery reveals BD-FAE: a bifunctional feruloyl and acetyl xylan esterase active on complex natural xylans.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A56 S128 S129 P196 E197 V239 H269
Binding residue
(residue number reindexed from 1)		A49 S121 S122 P189 E190 V232 H262
Annotation score1
External links