Structure of PDB 1y0l Chain D Binding Site BS01

Receptor Information

>1y0l Chain D (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 ID

HAN

InChI

InChI=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)

InChIKey

ONFQTORHROMJSV-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C
ACDLabs 10.04	O=C(O)CCCCn1c2cc(c(cc2nc1N)C)C
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1C)n(c(n2)N)CCCCC(=O)O

Formula

C14 H19 N3 O2

Name

2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID

PDB chain

1y0l Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1y0l Structural origins of efficient proton abstraction from carbon by a catalytic antibody
Resolution	2.5 Å
Binding residue (original residue number in PDB)	E50 F97 Y100D
Binding residue (residue number reindexed from 1)	E50 F101 Y108
Annotation score	1
Binding affinity	MOAD: Kd~1nM

External links

PDB	RCSB:1y0l, PDBe:1y0l, PDBj:1y0l
PDBsum	1y0l
PubMed	15788533

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