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Structure paper

TitleImplications for isoform-selective inhibitor design derived from the binding mode of bulky isothioureas to the heme domain of endothelial nitric-oxide synthase.
Journal, issue, pagesJ. Biol. Chem., Vol. 276, Page 26486-26491, Year 2001
Publish dateSep 21, 1999 (structure data deposition date)
AuthorsRaman, C.S. / Li, H. / Martasek, P. / Babu, B.R. / Griffith, O.W. / Masters, B.S. / Poulos, T.L.
External linksJ. Biol. Chem. / PubMed:11331290
MethodsX-ray diffraction
Resolution1.93 - 2.2 Å
Structure data

PDB-1d1v:
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH S-ETHYL-N-PHENYL-ISOTHIOUREA (H4B BOUND)
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-1d1x:
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 1,4-PBITU (H4B BOUND)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-1d1y:
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 1,3-PBITU (H4B FREE)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-1i83:
BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE (H4B FREE)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-ZN:
Unknown entry

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-H4B:
5,6,7,8-TETRAHYDROBIOPTERIN

ChemComp-PTU:
2-ETHYL-1-PHENYL-ISOTHIOUREA

ChemComp-CAD:
CACODYLIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-4BT:
2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA

ChemComp-3BT:
2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-NTU:
N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE

Source
  • bos taurus (domestic cattle)
KeywordsOXIDOREDUCTASE / ALPHA-BETA FOLD / AHPHA-BETA FOLD

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