Structure of PDB 2cgr Chain H Binding Site BS01

Receptor Information

>2cgr Chain H (length=214) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RVQLLESGAELMKPGASVQISCKATGYTFSEYWIEWVKERPGHGLEWIGE
ILPGSGRTNYREKFKGKATFTADTSSNTAYMQLSSLTSEDSAVYYCTRGY
SSMDYWGQGTSVTVSAAKTTPPSVYPLAPGCGDTTGSSVTLGCLVKGYFP
ESVTVTWNSGSLSSSVHTFPALLQSGLYTMSSSVTVPSSTWPSQTVTCSV
AHPASSTTVDKKLE

Ligand information

Ligand ID

GAS

InChI

InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)

InChIKey

KGHMYJFHUHFOGL-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N
ACDLabs 10.04	N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1ccccc1)c2ccccc2)cc3
CACTVS 3.341	OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N

Formula

C23 H20 N4 O2

Name

N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID

PDB chain

2cgr Chain H Residue 215 [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	2cgr Local and transmitted conformational changes on complexation of an anti-sweetener Fab.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	W33 E35 E50 R57 N59 Y100 S101 S102
Binding residue (residue number reindexed from 1)	W33 E35 E50 R57 N59 Y100 S101 S102
Annotation score	1
Binding affinity	MOAD: Kd=53nM PDBbind-CN: -logKd/Ki=7.28,Kd=53nM

External links

PDB	RCSB:2cgr, PDBe:2cgr, PDBj:2cgr
PDBsum	2cgr
PubMed	7893280

[Back to BioLiP]