Structure of PDB 5hgg Chain T Binding Site BS01

Receptor Information
>5hgg Chain T (length=127) Species: 30538 (Vicugna pacos) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQESGGGLVQAGGSLRLSCAASGFTLDSYAIGWFRQAPGKEREGVSC
ISASGGSTNYADSVKGRFTISRDNAKNTVYLQMNSLKSEDTAVYYCAADH
PGLCTSESGRRRYLEVWGQGTQVTVSS
Ligand information
Ligand IDTWN
InChIInChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1
InChIKeyTWHGDIVTXKNMOZ-XWUOBKMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)OCC[C@H](C)[C@H]1[C@H]([C@H](CO1)C)C
CACTVS 3.341CCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C
CACTVS 3.341CCCCCCCCCCCC(=O)OCC[CH](C)[CH]1OC[CH](C)[CH]1C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)OCCC(C)C1C(C(CO1)C)C
ACDLabs 10.04O=C(OCCC(C1OCC(C)C1C)C)CCCCCCCCCCC
FormulaC22 H42 O3
Name(3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUTYL LAURATE
ChEMBL
DrugBank
ZINCZINC000058661241
PDB chain5hgg Chain S Residue 201 [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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PDB5hgg A Camelid-derived Antibody Fragment Targeting the Active Site of a Serine Protease Balances between Inhibitor and Substrate Behavior
Resolution1.97 Å
Binding residue
(original residue number in PDB)		R45 Y95 W117
Binding residue
(residue number reindexed from 1)		R45 Y95 W117
Annotation score1
External links