Structure of PDB 1kel Chain H Binding Site BS01

Receptor Information

>1kel Chain H (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EVKLVESGGGLGQPGGSLRLSCATSGFTFTDYYFNWARQPPGKALEWLGF
IRNKAKGYTTEYSASVKGRFTISRDNSQGILYLQMNTLRAEDSATYYCAR
WGSYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVT
CNVAHPASSTKVDKKIVP

Ligand information

Ligand ID

AAH

InChI

InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)

InChIKey

RWVBLRUMXIXUAR-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[N@@](CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
CACTVS 3.341	OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]

Formula

C13 H19 N2 O7 P

Name

1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

PDB chain

1kel Chain H Residue 219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1kel Insights into antibody catalysis: structure of an oxygenation catalyst at 1.9-angstrom resolution.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	Y33 N35 F50 R52 K56 W101
Binding residue (residue number reindexed from 1)	Y33 N35 F50 R52 K56 W101
Annotation score	1
Binding affinity	MOAD: Kd=52nM PDBbind-CN: -logKd/Ki=7.28,Kd=52nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1kel, PDBe:1kel, PDBj:1kel
PDBsum	1kel
PubMed	8643580
UniProt	P01868\|IGHG1_MOUSE Ig gamma-1 chain C region secreted form (Gene Name=Ighg1)

[Back to BioLiP]