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Structure paper

TitleStructural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Journal, issue, pagesMol. Pharmacol., Vol. 88, Page 982-992, Year 2015
Publish dateApr 22, 2015 (structure data deposition date)
AuthorsStein, A.J. / Bain, G. / Prodanovich, P. / Santini, A.M. / Darlington, J. / Stelzer, N.M. / Sidhu, R.S. / Schaub, J. / Goulet, L. / Lonergan, D. ...Stein, A.J. / Bain, G. / Prodanovich, P. / Santini, A.M. / Darlington, J. / Stelzer, N.M. / Sidhu, R.S. / Schaub, J. / Goulet, L. / Lonergan, D. / Calderon, I. / Evans, J.F. / Hutchinson, J.H.
External linksMol. Pharmacol. / PubMed:26371182
MethodsX-ray diffraction
Resolution1.75 - 2.95 Å
Structure data

PDB-4zg6:
Structural basis for inhibition of human autotaxin by four novel compounds
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4zg7:
Structural basis for inhibition of human autotaxin by four novel compounds
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4zg9:
Structural basis for inhibition of human autotaxin by four novel compounds
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

PDB-4zga:
Structural basis for inhibition of human autotaxin by four novel compounds
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-4NY:
4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid

ChemComp-SCN:
THIOCYANATE ION

ChemComp-HOH:
WATER

ChemComp-4O0:
3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid

ChemComp-NKN:
(2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate

ChemComp-CL:
Unknown entry

ChemComp-4O2:
3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACD:
ARACHIDONIC ACID

ChemComp-4O3:
(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione

Source
  • homo sapiens (human)
KeywordsHydrolase/Hydrolase Inhibitor / Autotaxin / ENPP2 / inhibitor / Hydrolase-Hydrolase Inhibitor complex

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