Structure of PDB 3fo1 Chain H Binding Site BS01

Receptor Information
>3fo1 Chain H (length=216) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVQLLESGPGLVAPSQSLSITCTVSGFSLTNYGVDWVRQPPGKGLEWVGV
IWSGGSTNYNSALMSRLSISKDNSKSQVFLKMNSLQTDDTAVYYCAKHWG
GYYIPYGMDHWGQGTTVTVSSASTKGPSVFPLAPSGGTAALGCLVKDYFP
EPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICN
VNHKPSNTKVDKKVEP
Ligand information
Ligand IDBZH
InChIInChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)
InChIKeyKYOKAWLLGVBQKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1NC(=O)CCCC(=O)O)[nH]c(n2)N
CACTVS 3.341Nc1[nH]c2cc(NC(=O)CCCC(O)=O)ccc2n1
ACDLabs 10.04O=C(O)CCCC(=O)Nc2cc1c(nc(n1)N)cc2
FormulaC12 H14 N4 O3
Name5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000058626692
PDB chain3fo1 Chain H Residue 401 [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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PDB3fo1 An aspartate and a water molecule mediate efficient acid-base catalysis in a tailored antibody pocket.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D35 W52 P105 M108
Binding residue
(residue number reindexed from 1)		D35 W52 P105 M108
Annotation score1
External links