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PDBsum entry 3si4

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protein ligands metals Protein-protein interface(s) links
Hydrolase/hydrolase inhibitor PDB id
3si4
Jmol PyMol
Contents
Protein chains
28 a.a.
251 a.a.
11 a.a.
Ligands
NAG
B04
PO4
GOL
Metals
_NA ×2
Waters ×401
PDB id:
3si4
Name: Hydrolase/hydrolase inhibitor
Title: Human thrombin in complex with ubthr104
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 me
Resolution:
1.27Å     R-factor:   0.138     R-free:   0.159
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 DOI: 10.1016/j.jmb.2012.01.054
Date:
17-Jun-11     Release date:   20-Jun-12    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chain
Pfam   ArchSchema ?
P00734  (THRB_HUMAN) -  Prothrombin
Seq:
Struc:
 
Seq:
Struc:
622 a.a.
28 a.a.
Protein chain
Pfam   ArchSchema ?
P00734  (THRB_HUMAN) -  Prothrombin
Seq:
Struc:
 
Seq:
Struc:
622 a.a.
251 a.a.
Protein chain
Pfam   ArchSchema ?
P09945  (HIRV2_HIRME) -  Hirudin variant-2 (Fragment)
Seq:
Struc:
72 a.a.
11 a.a.*
Key:    PfamA domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 1 residue position (black cross)

 Gene Ontology (GO) functional annotation 
  GO annot!
  Cellular component     extracellular region   1 term 
  Biological process     blood coagulation   2 terms 
  Biochemical function     calcium ion binding     2 terms  

 

 
DOI no: 10.1016/j.jmb.2012.01.054 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.

 

 

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