PDBsum entry 4e7r

Hydrolase/hydrolase inhibitor

PDB id: 4e7r

Contents

Protein chains

28 a.a.

250 a.a.

11 a.a.

Ligands

NAG ×2

0NW ×2

PO4 ×2

GOL ×3

Metals

_NA ×4

Waters ×265

PDB id:

4e7r

Name:

Hydrolase/hydrolase inhibitor

Title:

Thrombin in complex with 3-amidinophenylalanine inhibitor

Structure:

Thrombin light chain. Chain: l, m. Thrombin heavy chain. Chain: h, g. Hirudin variant-2. Chain: i, j. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Synthetic: yes. Hirudo medicinalis. Medicinal leech. Organism_taxid: 6421. Other_details: synthetic construct

Resolution:

2.25Å R-factor: 0.174 R-free: 0.223

Authors:

E.Ruehmann,A.Heine,G.Klebe

Key ref:

M.Hammami et al. New 3-Amidinophenylalanine-Derived inhibitors of matr. Medchemcomm, .

Date:

19-Mar-12 Release date: 20-Jun-12

Protein chains

P00734  (THRB_HUMAN) -  Prothrombin from Homo sapiens

Seq: 622 a.a.

Struc: 28 a.a.

Protein chains

P00734  (THRB_HUMAN) -  Prothrombin from Homo sapiens

Seq: 622 a.a.

Struc: 250 a.a.

Protein chains

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