Brand  (β version)

PDB ID: 5Q0D

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Ligands
Code Name Style Show Link
9EY Methyl [(7s)-7-({(2e)-3-[5-chloro-2-(1h-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate PoSSuM
EDO 1,2-ethanediol PoSSuM
SO4 Sulfate ion PoSSuM
Non-standard Residues
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Structure summary

Code : 5Q0D   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE inhibitor
Title : FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
Release Data : 2017-07-12
Compound :
mol_id molecule chains synonym
1 Coagulation factor XI A FXI,Plasma thromboplastin antecedent,PTA
ec: 3.4.21.27
fragment: HEAVY CHAIN (UNP residues 388-625)
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: F11
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: PET14B
Authors : Sheriff, S.
Keywords : HYDROLASE, SERINE PROTEASE, BLOOD COAGULATION FACTOR, PROTEIN INHIBITOR COMPLEX, HYDROLASE-HYDROLASE inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 2.1200 Å )
Citation :

Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.

Corte, J.R.,Yang, W.,Fang, T.  et al.
(2017)  Bioorg. Med. Chem. Lett.  27 : 3833 - 3839

PubMed: 28687203
DOI: 10.1016/j.bmcl.2017.06.058

Tetrahydroquinoline derivatives as potent and selective factor XIa inhibitors.

Quan, M.L.,Wong, P.C.,Wang, C.  et al.
(2014)  J. Med. Chem.  57 : 955 - 969

PubMed: 24405333
DOI: 10.1021/jm401670x

Phenylimidazoles as potent and selective inhibitors of coagulation factor XIa with in vivo antithrombotic activity.

Hangeland, J.J.,Friends, T.J.,Rossi, K.A.  et al.
(2014)  J. Med. Chem.  57 : 9915 - 9932

PubMed: 25405503
DOI: 10.1021/jm5010607

Pyridine and pyridinone-based factor XIa inhibitors.

Corte, J.R.,Fang, T.,Hangeland, J.J.  et al.
(2015)  Bioorg. Med. Chem. Lett.  25 : 925 - 930

PubMed: 25592713
DOI: 10.1016/j.bmcl.2014.12.050

Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.

Pinto, D.J.,Smallheer, J.M.,Corte, J.R.  et al.
(2015)  Bioorg. Med. Chem. Lett.  25 : 1635 - 1642

PubMed: 25728130
DOI: 10.1016/j.bmcl.2015.01.028

Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.

Hu, Z.,Wong, P.C.,Gilligan, P.J.  et al.
(2015)  ACS Med Chem Lett  6 : 590 - 595

PubMed: 26005539
DOI: 10.1021/acsmedchemlett.5b00066

Novel phenylalanine derived diamides as Factor XIa inhibitors.

Smith, L.M.,Orwat, M.J.,Hu, Z.  et al.
(2016)  Bioorg. Med. Chem. Lett.  26 : 472 - 478

PubMed: 26704266
DOI: 10.1016/j.bmcl.2015.11.089

Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group.

Corte, J.R.,Fang, T.,Pinto, D.J.  et al.
(2016)  Bioorg. Med. Chem.  24 : 2257 - 2272

PubMed: 27073051
DOI: 10.1016/j.bmc.2016.03.062

Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.

Corte, J.R.,Fang, T.,Osuna, H.  et al.
(2017)  J. Med. Chem.  60 : 1060 - 1075

PubMed: 28085275
DOI: 10.1021/acs.jmedchem.6b01460

Reaction

Chain : A
UniProt : P03951 (FA11_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
Selective cleavage of Arg-|-Ala and Arg-|-Val bonds in factor IX to form factor IXa. 3.4.21.27 -
-