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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5QD4
| 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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5QCF
| Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | Cathepsin S, GLYCEROL, N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine, ... | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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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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5QC7
| Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, Cathepsin S, DIMETHYL SULFOXIDE, ... | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QD8
| Crystal structure of BACE complex with BMC003 | Descriptor: | (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, Beta-secretase 1 | Authors: | Ostermann, N, 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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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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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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5QDB
| Crystal structure of BACE complex with BMC002 | Descriptor: | (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 | 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 (2.1 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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5QBU
| Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QC5
| Crystal structure of human Cathepsin-S with bound ligand | Descriptor: | 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine, Cathepsin S | Authors: | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | Deposit date: | 2017-08-04 | Release date: | 2017-12-20 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of human Cathepsin-S with bound ligand To be published
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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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4HL7
| Crystal structure of nicotinate phosphoribosyltransferase (target NYSGR-026035) from Vibrio cholerae | Descriptor: | Nicotinate phosphoribosyltransferase, SULFATE ION | Authors: | Mulichak, A.M, Sauder, J.M, Keefe, L.J, Burley, S.K, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-10-16 | Release date: | 2012-11-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of nicotinate phosphoribosyltransferase (target NYSGR-026035) from Vibrio cholerae To be Published
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4HYR
| Structure of putative Glucarate dehydratase from Acidaminococcus sp. D21 with unusual static disorder | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | Authors: | Hegde, R.P, Toro, R, Burley, S.K, Almo, S.C, Ramagopal, U.A, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-11-14 | Release date: | 2013-02-13 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure of putative Glucarate dehydratase from Acidaminococcus sp. D21 with unusual static disorder To be published
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3B59
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3BBL
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3BGE
| Crystal structure of the C-terminal fragment of AAA+ATPase from Haemophilus influenzae | Descriptor: | Predicted ATPase, SULFATE ION | Authors: | Ramagopal, U.A, Patskovsky, Y, Bonanno, J.B, Meyer, A.J, Toro, R, Freeman, J, Adams, J, Koss, J, Maletic, M, Gheyi, T, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-11-26 | Release date: | 2008-01-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of the C-terminal fragment of AAA+ATPase from Haemophilus influenzae. To be Published
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3B40
| Crystal structure of the probable dipeptidase PvdM from Pseudomonas aeruginosa | Descriptor: | CADMIUM ION, CALCIUM ION, MAGNESIUM ION, ... | Authors: | Bonanno, J.B, Patskovsky, Y, Dickey, M, Bain, K.T, Mendoza, M, Fong, R, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-10-23 | Release date: | 2007-11-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the probable dipeptidase PvdM from Pseudomonas aeruginosa. To be Published
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3BH1
| Crystal structure of protein DIP2346 from Corynebacterium diphtheriae | Descriptor: | GLYCEROL, UPF0371 protein DIP2346 | Authors: | Patskovsky, Y, Sridhar, V, Bonanno, J.B, Gilmore, M, Iizuka, M, Groshong, C, Gheyi, T, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Crystal structure of protein DIP2346 from Corynebacterium diphtheriae. To be Published
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3B89
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3B2N
| Crystal structure of DNA-binding response regulator, LuxR family, from Staphylococcus aureus | Descriptor: | SODIUM ION, Uncharacterized protein Q99UF4 | Authors: | Malashkevich, V.N, Toro, R, Meyer, A.J, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-10-18 | Release date: | 2007-10-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Crystal structure of DNA-binding response regulator, LuxR family, from Staphylococcus aureus. To be Published
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3BG2
| Crystal structure of deoxyguanosinetriphosphate triphosphohydrolase from Flavobacterium sp. MED217 | Descriptor: | DGTP triphosphohydrolase | Authors: | Fedorov, A.A, Fedorov, E.V, Toro, R, Meyer, A.J, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-11-25 | Release date: | 2007-12-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of the deoxyguanosinetriphosphate triphosphohydrolase from Flavobacterium sp. MED217. To be Published
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3BJS
| Crystal structure of a member of enolase superfamily from Polaromonas sp. JS666 | Descriptor: | MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme | Authors: | Patskovsky, Y, Bonanno, J.B, Ozyurt, S, Dickey, M, Sauder, J.M, Reyes, C, Groshong, C, Gheyi, T, Smith, D, Wasserman, S.R, Gerlt, J, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-12-04 | Release date: | 2007-12-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structure of a Member of Enolase Superfamily from Polaromonas sp. JS666. To be Published
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3B5M
| Crystal structure of conserved uncharacterized protein from Rhodopirellula baltica | Descriptor: | SULFATE ION, Uncharacterized protein | Authors: | Patskovsky, Y, Bonanno, J.B, Sridhar, V, Rutter, M, Powell, A, Maletic, M, Rodgers, R, Wasserman, S, Smith, D, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-10-26 | Release date: | 2007-11-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Crystal Structure of Conserved Uncharacterized Protein from Rhodopirellula baltica. To be Published
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3BCV
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