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2GVF
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HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021
分子名称: (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ...
著者Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V.
登録日2006-05-02
公開日2007-01-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
1Q5D
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Epothilone B-bound Cytochrome P450epoK
分子名称: 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE, P450 epoxidase, PROTOPORPHYRIN IX CONTAINING FE
著者Nagano, S, Li, H, Shimizu, H, Nishida, C, Ogura, H, Ortiz de Montellano, P.R, Poulos, T.L.
登録日2003-08-06
公開日2003-10-28
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Crystal structures of epothilone D-bound, epothilone B-bound, and substrate-free forms of cytochrome P450epoK
J.Biol.Chem., 278, 2003
2HAH
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The structure of FIV 12S protease in complex with TL-3
分子名称: Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
著者Heaslet, H, Lin, Y.C, Elder, J.H, Stout, C.D.
登録日2006-06-12
公開日2007-02-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of an FIV/HIV chimeric protease complexed with the broad-based inhibitor, TL-3.
Retrovirology, 4, 2007
4K4P
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TL-3 inhibited Trp6Ala HIV Protease
分子名称: HIV-1 protease, NITRATE ION, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
著者Tiefenbrunn, T, Stout, C.D.
登録日2013-04-12
公開日2013-09-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Chem.Biol.Drug Des., 83, 2014
4L0L
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Crystal structure of P.aeruginosa PBP3 in complex with compound 4
分子名称: (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid, Penicillin-binding protein 3
著者Han, S, Marr, E.S.
登録日2013-05-31
公開日2013-08-21
最終更新日2014-01-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Pyridone-conjugated monobactam antibiotics with gram-negative activity.
J.Med.Chem., 56, 2013
4I33
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Crystal structure of HCV NS3/4A R155K protease complexed with compound 4
分子名称: (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ...
著者Lemke, C.T.
登録日2012-11-23
公開日2013-01-02
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (1.9001 Å)
主引用文献Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
1PBF
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CRYSTAL STRUCTURES OF WILD-TYPE P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-AMINOBENZOATE, 2,4-DIHYDROXYBENZOATE AND 2-HYDROXY-4-AMINOBENZOATE AND OF THE TRY222ALA MUTANT, COMPLEXED WITH 2-HYDROXY-4-AMINOBENZOATE. EVIDENCE FOR A PROTON CHANNEL AND A NEW BINDING MODE OF THE FLAVIN RING
分子名称: 2-HYDROXY-4-AMINOBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE
著者Schreuder, H.A, Van Der Bolt, F.J.T, Van Berkel, W.J.H.
登録日1994-07-06
公開日1994-09-30
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal structures of wild-type p-hydroxybenzoate hydroxylase complexed with 4-aminobenzoate,2,4-dihydroxybenzoate, and 2-hydroxy-4-aminobenzoate and of the Tyr222Ala mutant complexed with 2-hydroxy-4-aminobenzoate. Evidence for a proton channel and a new binding mode of the flavin ring
Biochemistry, 33, 1994
1PBD
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CRYSTAL STRUCTURES OF WILD-TYPE P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-AMINOBENZOATE, 2,4-DIHYDROXYBENZOATE AND 2-HYDROXY-4-AMINOBENZOATE AND OF THE TRY222ALA MUTANT, COMPLEXED WITH 2-HYDROXY-4-AMINOBENZOATE. EVIDENCE FOR A PROTON CHANNEL AND A NEW BINDING MODE OF THE FLAVIN RING
分子名称: 4-AMINOBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE
著者Schreuder, H.A, Mattevi, A, Hol, W.G.J.
登録日1994-07-06
公開日1994-09-30
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structures of wild-type p-hydroxybenzoate hydroxylase complexed with 4-aminobenzoate,2,4-dihydroxybenzoate, and 2-hydroxy-4-aminobenzoate and of the Tyr222Ala mutant complexed with 2-hydroxy-4-aminobenzoate. Evidence for a proton channel and a new binding mode of the flavin ring
Biochemistry, 33, 1994
4I31
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Crystal structure of HCV NS3/NS4A protease complexed with compound 4
分子名称: (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, Genome polyprotein, HCV non-structural protein 4A, ...
著者Lemke, C.T.
登録日2012-11-23
公開日2013-01-02
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (1.9301 Å)
主引用文献Molecular Mechanism by Which a Potent Hepatitis C Virus NS3-NS4A Protease Inhibitor Overcomes Emergence of Resistance.
J.Biol.Chem., 288, 2013
1PBB
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CRYSTAL STRUCTURES OF WILD-TYPE P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-AMINOBENZOATE, 2,4-DIHYDROXYBENZOATE AND 2-HYDROXY-4-AMINOBENZOATE AND OF THE TRY222ALA MUTANT, COMPLEXED WITH 2-HYDROXY-4-AMINOBENZOATE. EVIDENCE FOR A PROTON CHANNEL AND A NEW BINDING MODE OF THE FLAVIN RING
分子名称: 2,4-DIHYDROXYBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE
著者Schreuder, H.A, Mattevi, A, Hol, W.G.J.
登録日1994-07-06
公開日1994-09-30
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structures of wild-type p-hydroxybenzoate hydroxylase complexed with 4-aminobenzoate,2,4-dihydroxybenzoate, and 2-hydroxy-4-aminobenzoate and of the Tyr222Ala mutant complexed with 2-hydroxy-4-aminobenzoate. Evidence for a proton channel and a new binding mode of the flavin ring
Biochemistry, 33, 1994
2AZ8
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HIV-1 Protease NL4-3 in complex with inhibitor, TL-3
分子名称: PROTEASE RETROPEPSIN, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
著者Heaslet, H, Kutilek, V, Morris, G.M, Lin, Y.-C, Elder, J.H, Torbett, B.E, Stout, C.D.
登録日2005-09-09
公開日2006-02-28
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Insights into the Mechanisms of Drug Resistance in HIV-1 Protease NL4-3
J.Mol.Biol., 356, 2006
2ERB
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AgamOBP1, and odorant binding protein from Anopheles gambiae complexed with PEG
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, MAGNESIUM ION, odorant binding protein
著者Wogulis, M, Morgan, T, Ishida, Y, Leal, W.S, Wilson, D.K.
登録日2005-10-24
公開日2005-12-13
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献The crystal structure of an odorant binding protein from Anopheles gambiae: Evidence for a common ligand release mechanism.
Biochem.Biophys.Res.Commun., 339, 2006
1PBC
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CRYSTAL STRUCTURES OF WILD-TYPE P-HYDROXYBENZOATE HYDROXYLASE COMPLEXED WITH 4-AMINOBENZOATE, 2,4-DIHYDROXYBENZOATE AND 2-HYDROXY-4-AMINOBENZOATE AND OF THE TRY222ALA MUTANT, COMPLEXED WITH 2-HYDROXY-4-AMINOBENZOATE. EVIDENCE FOR A PROTON CHANNEL AND A NEW BINDING MODE OF THE FLAVIN RING
分子名称: 2-HYDROXY-4-AMINOBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE
著者Schreuder, H.A, Van Der Bolt, F.J.T, Van Berkel, W.J.H.
登録日1994-07-06
公開日1994-09-30
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structures of wild-type p-hydroxybenzoate hydroxylase complexed with 4-aminobenzoate,2,4-dihydroxybenzoate, and 2-hydroxy-4-aminobenzoate and of the Tyr222Ala mutant complexed with 2-hydroxy-4-aminobenzoate. Evidence for a proton channel and a new binding mode of the flavin ring
Biochemistry, 33, 1994
2HY8
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PAK1 complex with ST2001
分子名称: (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-INDACEN-14-ONE, Serine/threonine-protein kinase PAK 1
著者Schulze-Gahmen, U, Lu, H.
登録日2006-08-04
公開日2006-11-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of the Complex Between Human Pak1-kinase and 3-Hydroxystaurosporine
To be Published
2HQI
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NMR SOLUTION STRUCTURE OF THE OXIDIZED FORM OF MERP, 14 STRUCTURES
分子名称: MERCURIC TRANSPORT PROTEIN
著者Qian, H, Sahlman, L, Eriksson, P.O, Hambreus, C, Edlund, U, Sethson, I.
登録日1998-03-31
公開日1998-11-11
最終更新日2022-03-09
実験手法SOLUTION NMR
主引用文献NMR solution structure of the oxidized form of MerP, a mercuric ion binding protein involved in bacterial mercuric ion resistance.
Biochemistry, 37, 1998
4M2T
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Corrected Structure of Mouse P-glycoprotein bound to QZ59-SSS
分子名称: (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, Multidrug resistance protein 1A
著者Li, J, Jaimes, K.F, Aller, S.G.
登録日2013-08-05
公開日2013-11-13
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (4.35 Å)
主引用文献Refined structures of mouse P-glycoprotein.
Protein Sci., 23, 2014
4MD1
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Orange species of bacteriorhodopsin from Halobacterium salinarum
分子名称: (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, ...
著者Borshchevskiy, V, Erofeev, I, Round, E, Weik, M, Ishchenko, A, Gushchin, I, Mishin, A, Bueldt, G, Gordeliy, V.
登録日2013-08-22
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Low-dose X-ray radiation induces structural alterations in proteins.
Acta Crystallogr.,Sect.D, 70, 2014
3L30
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Crystal structure of porcine pancreatic phospholipase A2 complexed with dihydroxyberberine
分子名称: 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-9,10-diol, CALCIUM ION, CHLORIDE ION, ...
著者Naveen, C, Prasanth, G.K, Abhilash, J, Pradeep, M, Ponnuraj, K, Sadasivan, C, Haridas, M.
登録日2009-12-16
公開日2010-01-26
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of porcine pancreatic phospholipase A2 complexed with dihydroxyberberine
To be Published
4OKH
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Crystal structure of calpain-3 penta-EF-hand domain
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CALCIUM ION, Calpain-3
著者Karunan Partha, S, Ravulapalli, R, Campbell, R.L, Allingham, J.S, Davies, P.L.
登録日2014-01-22
公開日2014-05-28
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Crystal structure of calpain-3 penta-EF-hand (PEF) domain - a homodimerized PEF family member with calcium bound at the fifth EF-hand.
Febs J., 281, 2014
4ORX
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Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase holo-form
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, Prostaglandin-H2 D-isomerase, SULFATE ION
著者Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L.
登録日2014-02-12
公開日2014-08-06
最終更新日2014-12-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
4ORY
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Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase holo, second crystal form
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, Prostaglandin-H2 D-isomerase
著者Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L.
登録日2014-02-12
公開日2014-08-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
4ORU
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Three-dimensional structure of the C65A mutant of Human lipocalin-type Prostaglandin D Synthase holo-form second space group
分子名称: 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, Prostaglandin-H2 D-isomerase
著者Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L.
登録日2014-02-12
公開日2014-08-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
4N6H
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1.8 A Structure of the human delta opioid 7TM receptor (PSI Community Target)
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, L(+)-TARTARIC ACID, ...
著者Fenalti, G, Giguere, P.M, Katritch, V, Huang, X.-P, Thompson, A.A, Han, G.W, Cherezov, V, Roth, B.L, Stevens, R.C, GPCR Network (GPCR)
登録日2013-10-12
公開日2013-12-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Molecular control of delta-opioid receptor signalling.
Nature, 506, 2014
5QDB
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Crystal structure of BACE complex with BMC002
分子名称: (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1
著者Rondeau, J.M, Shao, C, Yang, H, Burley, S.K.
登録日2017-12-01
公開日2020-06-03
最終更新日2021-02-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
4OMK
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Crystal structure of SPF bound to squalene
分子名称: (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, CHLORIDE ION, ISOPROPYL ALCOHOL, ...
著者Christen, M, Marcaida, M.J, Lamprakis, C, Cascella, M, Stocker, A.
登録日2014-01-27
公開日2015-04-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor.
J.Struct.Biol., 190, 2015

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