5QCO
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC016
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCP
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC018
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCQ
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC025
Descriptor:Beta-secretase 1, (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (1.97 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
5QCR
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC026
Descriptor:Beta-secretase 1, 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, SULFATE ION
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCS
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC024
Descriptor:Beta-secretase 1, (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.31 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
5QCT
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC001
Descriptor:Beta-secretase 1, (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, PHOSPHATE ION
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCU
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC022
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCV
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC023
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCW
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC021
Descriptor:Beta-secretase 1, (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.1 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
5QCX
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC007
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCY
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC008
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QCZ
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC015
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QD0
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CRYSTAL STRUCTURE OF BACE COMPLEX WITHBMC006
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QD1
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC011
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QD2
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC017
Descriptor:Beta-secretase 1, (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.5 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
5QD3
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC010
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QD4
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC023
Descriptor:Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.112 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
5QD5
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC009
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QD6
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC004
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QD7
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC014
Descriptor:Beta-secretase 1, (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.12 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
5QD8
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC003
Descriptor:Beta-secretase 1, (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
Authors:Ostermann, N., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QD9
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC005
Descriptor:Beta-secretase 1, (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
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
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
5QDA
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC013
Descriptor:Beta-secretase 1, (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.1 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
5QDB
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC002
Descriptor:Beta-secretase 1, (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.1 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
5QDC
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CRYSTAL STRUCTURE OF BACE COMPLEX WITH BMC019 HYDROLYZED
Descriptor:Beta-secretase 1, GLYCEROL, (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
Authors:Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Deposit date:2017-12-01
Release date:2020-06-03
Method:X-RAY DIFFRACTION (2.1 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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170383
PDB entries from 2020-10-28