Structure of PDB 1f3d Chain H Binding Site BS01

Receptor Information

>1f3d Chain H (length=217) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EIQLQQSGPELVKPGASVKVSCKASGYSFIDYNIHWVKQSHGKSLEWIGY
IVPYSGGTTFNQKFKGKATLTVDKSSSTAFMHLNSLTFEDSAVYYCANDY
DGVYWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPE
PVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVA
HPASSTKVDKKIVPRDC

Ligand information

Ligand ID

TPM

InChI

InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1

InChIKey

FWTCHDHYLQERRE-UHFFFAOYSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CNC2=[NH+]CCCC2)N
CACTVS 3.341	Nc1ccc(CNC2=[NH+]CCCC2)cc1
ACDLabs 10.04	c1(ccc(N)cc1)CNC2=[NH+]CCCC2

Formula

C12 H18 N3

Name

2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM

ChEMBL

DrugBank

ZINC

PDB chain

1f3d Chain L Residue 400 [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	1f3d Structural evidence for a programmed general base in the active site of a catalytic antibody.
Resolution	1.87 Å
Binding residue (original residue number in PDB)	H35 V99 W103
Binding residue (residue number reindexed from 1)	H35 V103 W105
Annotation score	1

External links

PDB	RCSB:1f3d, PDBe:1f3d, PDBj:1f3d
PDBsum	1f3d
PubMed	10963661

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