Brand  (β version)

PDB ID: 4DKT

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Ligands
Code Name Style Show Link
CA Calcium ion PoSSuM
EDO 1,2-ethanediol PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
Code Name Show
FIO N~5~-[(1e)-2-fluoroethanimidoyl]-L-ornithine
Glycosylation
Code Name Emphasize
Modification
Code Name Show
ACE Acetyl group
NH2 Amino group

Structure summary

Code : 4DKT   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Crystal structure of human peptidylarginine deiminase 4 in complex with N-acetyl-L-threonyl-L-alpha-aspartyl-N5-[(1E)-2-fluoroethanimidoyl]-L-ornithinamide
Release Data : 2012-02-29
Compound :
mol_id molecule chains synonym
1 Protein-arginine deiminase type-4 A Protein arginine deiminase 4, HL-60 PAD, Peptidylarginine deiminase IV, Protein-arginine deiminase type IV
ec: 3.5.3.15
mol_id molecule chains synonym
2 Thr-Asp-F-amidine B N-acetyl-L-threonyl-L-alpha-aspartyl-N5-[(1E)-2-fluoroethanimidoyl]-L-ornithinamide, TDFA
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: PADI4, PADI5, PDI5
mol_id organism_scientific
2
synthetic: yes
Authors : Jones, J.E., Slack, J.L., Fang, P., Zhang, X., Subramanian, V., Causey, C.P., Coonrod, S.A., Guo, M., Thompson, P.R.
Keywords : alpha/beta-propeller, immunoglobulin-like, arginine citrullination, post-translational, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.980 Å )
Citation :

Synthesis and Screening of a Haloacetamidine Containing Library To Identify PAD4 Selective Inhibitors.

Jones, J.E.,Slack, J.L.,Fang, P.  et al.
(2012)  Acs Chem.Biol.  7 : 160 - 165

PubMed: 22004374
DOI: 10.1021/cb200258q

Reaction

Chain : A
UniProt : Q9UM07 (PADI4_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
H2O + L-arginyl-[protein] = L-citrullyl-[protein] + NH4(+) 3.5.3.15 PubMed:16567635, PubMed:21245532
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