5QCO
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![BU of 5qco by Molmil](/molmil-images/mine/5qco) | Crystal structure of BACE complex with BMC016 | Descriptor: | (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QDD
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![BU of 5qdd by Molmil](/molmil-images/mine/5qdd) | Crystal structure of BACE complex with BMC020 hydrolyzed | Descriptor: | (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide, Beta-secretase 1, GLYCEROL | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD3
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![BU of 5qd3 by Molmil](/molmil-images/mine/5qd3) | Crystal structure of BACE complex with BMC010 | Descriptor: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCY
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![BU of 5qcy by Molmil](/molmil-images/mine/5qcy) | Crystal structure of BACE complex with BMC008 | Descriptor: | (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCX
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![BU of 5qcx by Molmil](/molmil-images/mine/5qcx) | Crystal structure of BACE complex with BMC007 | Descriptor: | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCP
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![BU of 5qcp by Molmil](/molmil-images/mine/5qcp) | Crystal structure of BACE complex with BMC018 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD5
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![BU of 5qd5 by Molmil](/molmil-images/mine/5qd5) | Crystal structure of BACE complex with BMC009 | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD9
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![BU of 5qd9 by Molmil](/molmil-images/mine/5qd9) | Crystal structure of BACE complex with BMC005 | Descriptor: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCU
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![BU of 5qcu by Molmil](/molmil-images/mine/5qcu) | Crystal structure of BACE complex with BMC022 | Descriptor: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD6
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![BU of 5qd6 by Molmil](/molmil-images/mine/5qd6) | Crystal structure of BACE complex with BMC004 | Descriptor: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCT
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![BU of 5qct by Molmil](/molmil-images/mine/5qct) | Crystal structure of BACE complex with BMC001 | Descriptor: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1, PHOSPHATE ION | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD1
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![BU of 5qd1 by Molmil](/molmil-images/mine/5qd1) | Crystal structure of BACE complex with BMC011 | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCZ
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![BU of 5qcz by Molmil](/molmil-images/mine/5qcz) | Crystal structure of BACE complex with BMC015 | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCR
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![BU of 5qcr by Molmil](/molmil-images/mine/5qcr) | Crystal structure of BACE complex with BMC026 | Descriptor: | 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, Beta-secretase 1, SULFATE ION | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCV
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![BU of 5qcv by Molmil](/molmil-images/mine/5qcv) | Crystal structure of BACE complex with BMC023 | Descriptor: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD0
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![BU of 5qd0 by Molmil](/molmil-images/mine/5qd0) | Crystal structure of BACE complex withBMC006 | Descriptor: | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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1AMP
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![BU of 1amp by Molmil](/molmil-images/mine/1amp) | CRYSTAL STRUCTURE OF AEROMONAS PROTEOLYTICA AMINOPEPTIDASE: A PROTOTYPICAL MEMBER OF THE CO-CATALYTIC ZINC ENZYME FAMILY | Descriptor: | AMINOPEPTIDASE, ZINC ION | Authors: | Chevrier, B, Schalk, C, D'Orchymont, H, Rondeau, J.M, Moras, D, Tarnus, C. | Deposit date: | 1994-04-22 | Release date: | 1994-08-31 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of Aeromonas proteolytica aminopeptidase: a prototypical member of the co-catalytic zinc enzyme family. Structure, 2, 1994
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