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5QDD
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BU of 5qdd by Molmil
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
5QB7
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BU of 5qb7 by Molmil
Crystal structure of Endothiapepsin-FRG075 complex
Descriptor: (3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBG
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BU of 5qbg by Molmil
Crystal structure of Endothiapepsin-FRG245 complex
Descriptor: (6~{R})-1,4-oxazepan-6-ol, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBQ
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BU of 5qbq by Molmil
Crystal structure of Endothiapepsin
Descriptor: 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol, ACETATE ION, Endothiapepsin, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QD3
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BU of 5qd3 by Molmil
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
5PEP
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BU of 5pep by Molmil
X-RAY ANALYSES OF ASPARTIC PROTEASES. II. THREE-DIMENSIONAL STRUCTURE OF THE HEXAGONAL CRYSTAL FORM OF PORCINE PEPSIN AT 2.3 ANGSTROMS RESOLUTION
Descriptor: PEPSIN
Authors:Cooper, J.B, Khan, G, Taylor, G, Tickle, I.J, Blundell, T.L.
Deposit date:1990-05-30
Release date:1990-07-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:X-ray analyses of aspartic proteinases. II. Three-dimensional structure of the hexagonal crystal form of porcine pepsin at 2.3 A resolution.
J.Mol.Biol., 214, 1990
5QBD
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BU of 5qbd by Molmil
Crystal structure of Endothiapepsin-FRG166 complex
Descriptor: (1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.419 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBN
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BU of 5qbn by Molmil
Crystal structure of Endothiapepsin-NAT14-350193 complex
Descriptor: 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.403 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QCY
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BU of 5qcy by Molmil
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
5QB9
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BU of 5qb9 by Molmil
Crystal structure of Endothiapepsin-FRG081 complex
Descriptor: (1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol, ACETATE ION, Endothiapepsin, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.478 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBK
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BU of 5qbk by Molmil
Crystal structure of Endothiapepsin-NAT17-347144 complex
Descriptor: (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol, DIMETHYL SULFOXIDE, Endothiapepsin
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.279 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QCX
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BU of 5qcx by Molmil
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
5QD9
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BU of 5qd9 by Molmil
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:2024-10-16
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
5QCP
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BU of 5qcp by Molmil
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
5QD5
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BU of 5qd5 by Molmil
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
5QCU
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BU of 5qcu by Molmil
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
5QD6
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BU of 5qd6 by Molmil
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:2024-10-16
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
5QD1
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BU of 5qd1 by Molmil
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
5QBI
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BU of 5qbi by Molmil
Crystal structure of Endothiapepsin-FRG274 complex
Descriptor: ACETATE ION, Endothiapepsin, GLYCEROL, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.624 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBT
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BU of 5qbt by Molmil
Crystal structure of Endothiapepsin-NAT17-346985 complex
Descriptor: (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QCZ
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BU of 5qcz by Molmil
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
5QBA
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BU of 5qba by Molmil
Crystal structure of Endothiapepsin-FRG134 complex
Descriptor: 2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.338 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBM
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BU of 5qbm by Molmil
Crystal structure of Endothiapepsin-NAT17-347151 complex
Descriptor: (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.569 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QCT
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BU of 5qct by Molmil
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
5QD4
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BU of 5qd4 by Molmil
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
Last modified:2021-02-10
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

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