Structure of PDB 4dq5 Chain B Binding Site BS01

Receptor Information
>4dq5 Chain B (length=160) Species: 10879 (Cystovirus phi6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRVRFTTAEVDSAVARISQKIGVPASYYQFLIPIENFVVAGGFETTVSGS
FRGLGQFNRQTWDGLRRLGRNLPAFEEGSAQLNASLYAIGFLYLENKRAY
EASFKGRVFTHEIAYLYHNQGAPAAEQYLTSGRLVYPKQSEAAVAAVAAA
RNQHVKESWA
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 chain4dq5 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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PDB4dq5 Selective pressure causes an RNA virus to trade reproductive fitness for increased structural and thermal stability of a viral enzyme.
Resolution1.395 Å
Binding residue
(original residue number in PDB)		P183 Q187
Binding residue
(residue number reindexed from 1)		P123 Q127
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links