PDBsum entry 3c7i

Splicing

PDB id

3c7i

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Contents

			Protein chain

					101 a.a. *

			Ligands

					TVN


					FMT

			Waters ×121

* Residue conservation analysis

PDB id:

3c7i

Links

Name:

Splicing

Title:

X-ray crystal structure of the complex between the grb2-sh2 domain and a flexible ligand, fptvn.

Structure:

Growth factor receptor-bound protein 2. Chain: a. Synonym: adapter protein grb2, sh2/sh3 adapter grb2, protein ash. Engineered: yes

Source:

Homo sapiens. Human. Gene: grb2, ash. Expressed in: escherichia coli

Resolution:

1.70Å

R-factor:

0.207

R-free:

0.234

Authors:

A.P.Benfield,S.F.Martin

Key ref:

A.P.Benfield et al. (2006). Ligand preorganization may be accompanied by entropic penalties in protein-ligand interactions. Angew Chem Int Ed Engl, 45, 6830-6835. PubMed id: 17001728

Date:

07-Feb-08

Release date:

12-Aug-08

Supersedes:

2huy

PROCHECK

	Headers

	References

Protein chain

P62993 (GRB2_HUMAN) - Growth factor receptor-bound protein 2 from Homo sapiens

Seq: Struc:					217 a.a. 101 a.a.

Key:

PfamA domain

Secondary structure

CATH domain



		Enzyme reactions

Enzyme class:

E.C.?

[IntEnz] [ExPASy] [KEGG] [BRENDA]

	Angew Chem Int Ed Engl 45:6830-6835 (2006)
PubMed id: 17001728

Ligand preorganization may be accompanied by entropic penalties in protein-ligand interactions.
A.P.Benfield, M.G.Teresk, H.R.Plake, J.E.DeLorbe, L.E.Millspaugh, S.F.Martin.

ABSTRACT

No abstract given.

Literature references that cite this PDB file's key reference

PubMed id

Reference

20944243

J.H.Clements, J.E.DeLorbe, A.P.Benfield, and S.F.Martin (2010).
Binding of flexible and constrained ligands to the Grb2 SH2 domain: structural effects of ligand preorganization.

Acta Crystallogr D Biol Crystallogr, 66, 1101-1115.

18711721

K.T.Butler, F.J.Luque, and X.Barril (2009).
Toward accurate relative energy predictions of the bioactive conformation of drugs.

J Comput Chem, 30, 601-610.

19435349

X.Li, X.He, B.Wang, and K.Merz (2009).
Conformational variability of benzamidinium-based inhibitors.

J Am Chem Soc, 131, 7742-7754.

18335423

D.G.Udugamasooriya, and M.R.Spaller (2008).
Conformational constraint in protein ligand design and the inconsistency of binding entropy.

Biopolymers, 89, 653-667.

The most recent references are shown first. Citation data come partly from CiteXplore and partly from an automated harvesting procedure. Note that this is likely to be only a partial list as not all journals are covered by either method. However, we are continually building up the citation data so more and more references will be included with time.