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Structure of PDB 1y0l Chain F Binding Site BS01

Receptor Information
>1y0l Chain F (length=226) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKLLESGGGLAQPGGSLKLSCAASGFDFRRYWMTWVRQAPGKGLEWIGE
INPDSRTINYMPSLKDKFIISRDNAKNSLYLQLSRLRSEDSALYYCVRLD
FDVYNHYYVLDYWGQGTSVTVSSASTKGPSVFPLAPSSKSTSGGTAALGC
LVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLG
TQTYICNVNHKPSNTKVDKKVEPKSC
Ligand information
Ligand IDHAN
InChIInChI=1S/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)
InChIKeyONFQTORHROMJSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C
ACDLabs 10.04O=C(O)CCCCn1c2cc(c(cc2nc1N)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)n(c(n2)N)CCCCC(=O)O
FormulaC14 H19 N3 O2
Name2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000016051672
PDB chain1y0l Chain F Residue 801 [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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PDB1y0l Structural origins of efficient proton abstraction from carbon by a catalytic antibody
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E50 L95 Y100D
Binding residue
(residue number reindexed from 1)		E50 L99 Y108
Annotation score1
Binding affinityMOAD: Kd~1nM
External links

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