PDBsum entry 3qwc

Hydrolase/hydrolase inhibitor

PDB id: 3qwc

Contents

Protein chains

28 a.a.

251 a.a.

11 a.a.

Ligands

NAG

GOL

98P

Metals

_NA ×2

Waters ×259

PDB id:

3qwc

Name:

Hydrolase/hydrolase inhibitor

Title:

Thrombin inhibition by pyridin derivatives

Structure:

Thrombin light chain. Chain: l. Thrombin heavy chain. Chain: h. Hirudin variant-2. Chain: i. Fragment: residues in unp 60-72. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Synthetic: yes. Hirudo medicinalis. Medicinal leech. Organism_taxid: 6421. Other_details: synthetic fragment of hirudin from hirudo medicinalis

Resolution:

1.75Å R-factor: 0.156 R-free: 0.179

Authors:

A.Biela,A.Heine,G.Klebe

Key ref:

A.Biela et al. (2012). Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin. J Mol Biol, 418, 350-366. PubMed id: 22366545

Date:

28-Feb-11 Release date: 14-Mar-12

Protein chain

P00734  (THRB_HUMAN) -  Prothrombin from Homo sapiens

Seq: 622 a.a.

Struc: 28 a.a.

Protein chain

P00734  (THRB_HUMAN) -  Prothrombin from Homo sapiens

Seq: 622 a.a.

Struc: 251 a.a.

Protein chain

P09945  (HIRV2_HIRME) -  Hirudin variant-2 (Fragment) from Hirudo medicinalis

Seq: 72 a.a.

Struc: 11 a.a.*

* PDB and UniProt seqs differ at 1 residue position (black cross)

Enzyme reactions

• Enzyme class: Chains L, H: E.C.3.4.21.5 - thrombin.
• Reaction: Preferential cleavage: Arg-|-Gly; activates fibrinogen to fibrin and releases fibrinopeptide A and B.

J Mol Biol 418:350-366 (2012)

PubMed id: 22366545

Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin.

A.Biela, M.Khayat, H.Tan, J.Kong, A.Heine, D.Hangauer, G.Klebe.

ABSTRACT

No abstract given.