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7AHL
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BU of 7ahl by Molmil
ALPHA-HEMOLYSIN FROM STAPHYLOCOCCUS AUREUS
Descriptor: ALPHA-HEMOLYSIN
Authors:Song, L, Hobaugh, M, Shustak, C, Cheley, S, Bayley, H, Gouaux, J.E.
Deposit date:1996-12-02
Release date:1998-01-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structure of staphylococcal alpha-hemolysin, a heptameric transmembrane pore.
Science, 274, 1996
2QDY
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BU of 2qdy by Molmil
Crystal Structure of Fe-type NHase from Rhodococcus erythropolis AJ270
Descriptor: 2-METHYLPROPAN-1-AMINE, CHLORIDE ION, FE (III) ION, ...
Authors:Song, L, Shi, J, Xue, Z, Wang, M.-X, Qian, S.
Deposit date:2007-06-22
Release date:2008-05-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:High resolution X-ray molecular structure of the nitrile hydratase from Rhodococcus erythropolis AJ270 reveals posttranslational oxidation of two cysteines into sulfinic acids and a novel biocatalytic nitrile hydration mechanism
Biochem.Biophys.Res.Commun., 362, 2007
5YH5
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BU of 5yh5 by Molmil
The crystal structure of Staphylococcus aureus CntA in apo form
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Nickel ABC transporter substrate-binding protein
Authors:Song, L, Ji, Q.
Deposit date:2017-09-27
Release date:2018-03-28
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Mechanistic insights into staphylopine-mediated metal acquisition
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5YHE
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BU of 5yhe by Molmil
The crystal structure of Staphylococcus aureus CntA in complex with staphylopine and cobalt
Descriptor: (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Song, L, Ji, Q.
Deposit date:2017-09-28
Release date:2018-03-28
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.465 Å)
Cite:Mechanistic insights into staphylopine-mediated metal acquisition
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5NR7
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BU of 5nr7 by Molmil
Mtb TMK crystal structure in complex with compound 43
Descriptor: 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase
Authors:Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S.
Deposit date:2017-04-22
Release date:2018-03-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors.
J. Med. Chem., 61, 2018
5NQ5
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BU of 5nq5 by Molmil
Mtb TMK crystal structure in complex with compound 1
Descriptor: 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione, Thymidylate kinase
Authors:Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S.
Deposit date:2017-04-19
Release date:2018-03-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors.
J. Med. Chem., 61, 2018
2P8C
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BU of 2p8c by Molmil
Crystal structure of N-succinyl Arg/Lys racemase from Bacillus cereus ATCC 14579 complexed with N-succinyl Arg.
Descriptor: MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme family protein, N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE
Authors:Fedorov, A.A, Song, L, Fedorov, E.V, Gerlt, J.A, Almo, S.C.
Deposit date:2007-03-22
Release date:2007-07-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Prediction and assignment of function for a divergent N-succinyl amino acid racemase.
Nat.Chem.Biol., 3, 2007
2P88
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BU of 2p88 by Molmil
Crystal structure of N-succinyl Arg/Lys racemase from Bacillus cereus ATCC 14579
Descriptor: MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme family protein
Authors:Fedorov, A.A, Song, L, Fedorov, E.V, Gerlt, J.A, Almo, S.C.
Deposit date:2007-03-22
Release date:2007-07-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Prediction and assignment of function for a divergent N-succinyl amino acid racemase.
Nat.Chem.Biol., 3, 2007
2P8B
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BU of 2p8b by Molmil
Crystal structure of N-succinyl Arg/Lys racemase from Bacillus cereus ATCC 14579 complexed with N-succinyl Lys.
Descriptor: MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme family protein, N-SUCCINYL LYSINE
Authors:Fedorov, A.A, Song, L, Fedorov, E.V, Gerlt, J.A, Almo, S.C.
Deposit date:2007-03-22
Release date:2007-07-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Prediction and assignment of function for a divergent N-succinyl amino acid racemase.
Nat.Chem.Biol., 3, 2007
5YHG
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BU of 5yhg by Molmil
The crystal structure of Staphylococcus aureus CntA in complex with staphylopine and zinc
Descriptor: (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Ji, Q, Song, L.
Deposit date:2017-09-28
Release date:2018-03-28
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Mechanistic insights into staphylopine-mediated metal acquisition
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5YH8
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BU of 5yh8 by Molmil
The crystal structure of Staphylococcus aureus CntA in complex with staphylopine and nickel
Descriptor: (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Ji, Q, Song, L.
Deposit date:2017-09-27
Release date:2018-03-28
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Mechanistic insights into staphylopine-mediated metal acquisition
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
8B56
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BU of 8b56 by Molmil
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9
Descriptor: (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ...
Authors:Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P.
Deposit date:2022-09-21
Release date:2023-08-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.823 Å)
Cite:Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
2W03
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BU of 2w03 by Molmil
Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with adenosine, sulfate and citrate from Pectobacterium Chrysanthemi
Descriptor: ACSD, ADENOSINE, CITRIC ACID, ...
Authors:Schmelz, S, McMahon, S.A, Kadi, N, Song, L, Oves-Costales, D, Oke, M, Liu, H, Johnson, K.A, Carter, L, White, M.F, Challis, G.L, Naismith, J.H.
Deposit date:2008-08-08
Release date:2009-01-13
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Acsd Catalyzes Enantioselective Citrate Desymmetrization in Siderophore Biosynthesis
Nat.Chem.Biol., 5, 2009
2W04
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BU of 2w04 by Molmil
Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with citrate in ATP binding site from Pectobacterium Chrysanthemi
Descriptor: ACSD, CITRATE ANION
Authors:Schmelz, S, McMahon, S.A, Kadi, N, Song, L, Oves-Costales, D, Oke, M, Liu, H, Johnson, K.A, Carter, L, White, M.F, Challis, G.L, Naismith, J.H.
Deposit date:2008-08-08
Release date:2009-01-13
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Acsd Catalyzes Enantioselective Citrate Desymmetrization in Siderophore Biosynthesis
Nat.Chem.Biol., 5, 2009
2W02
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BU of 2w02 by Molmil
Co-complex Structure of Achromobactin Synthetase Protein D (AcsD) with ATP from Pectobacterium Chrysanthemi
Descriptor: ACSD, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Schmelz, S, McMahon, S.A, Kadi, N, Song, L, Oves-Costales, D, Oke, M, Liu, H, Johnson, K.A, Carter, L, White, M.F, Challis, G.L, Naismith, J.H.
Deposit date:2008-08-08
Release date:2009-01-13
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:AcsD catalyzes enantioselective citrate desymmetrization in siderophore biosynthesis.
Nat. Chem. Biol., 5, 2009
5NRN
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BU of 5nrn by Molmil
Mtb TMK crystal structure in complex with compound 3
Descriptor: 5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase
Authors:Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S.
Deposit date:2017-04-25
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mtb TMK crystal structure in complex with compound LS3080
To Be Published
1LDD
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BU of 1ldd by Molmil
Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF Ubiquitin Ligase Complex
Descriptor: Anaphase Promoting Complex
Authors:Zheng, N, Schulman, B.A, Song, L, Miller, J.J, Jeffrey, P.D, Wang, P, Chu, C, Koepp, D.M, Elledge, S.J, Pagano, M, Conaway, R.C, Conaway, J.W, Harper, J.W, Pavletich, N.P.
Deposit date:2002-04-08
Release date:2002-05-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF ubiquitin ligase complex.
Nature, 416, 2002
1LDK
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BU of 1ldk by Molmil
Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF Ubiquitin Ligase Complex
Descriptor: CULLIN HOMOLOG, CYCLIN A/CDK2-ASSOCIATED PROTEIN P19, SKP2-like protein type gamma, ...
Authors:Zheng, N, Schulman, B.A, Song, L, Miller, J.J, Jeffrey, P.D, Wang, P, Chu, C, Koepp, D.M, Elledge, S.J, Pagano, M, Conaway, R.C, Conaway, J.W, Harper, J.W, Pavletich, N.P.
Deposit date:2002-04-08
Release date:2002-05-08
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF ubiquitin ligase complex.
Nature, 416, 2002
1LDJ
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BU of 1ldj by Molmil
Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF Ubiquitin Ligase Complex
Descriptor: Cullin homolog 1, ZINC ION, ring-box protein 1
Authors:Zheng, N, Schulman, B.A, Song, L, Miller, J.J, Jeffrey, P.D, Wang, P, Chu, C, Koepp, D.M, Elledge, S.J, Pagano, M, Conaway, R.C, Conaway, J.W, Harper, J.W, Pavletich, N.P.
Deposit date:2002-04-08
Release date:2002-05-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the Cul1-Rbx1-Skp1-F boxSkp2 SCF ubiquitin ligase complex.
Nature, 416, 2002
5NRQ
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BU of 5nrq by Molmil
Mtb TMK crystal structure in complex with compound 33
Descriptor: 1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase
Authors:Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S.
Deposit date:2017-04-25
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Mtb TMK crystal structure in complex with compound LS3112
To Be Published
5AC3
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BU of 5ac3 by Molmil
Crystal structure of PAM12A
Descriptor: ACETIC ACID, CADMIUM ION, PEPTIDE AMIDASE
Authors:Wu, B, Wijma, H.J, Song, L, Rozeboom, H.J, Poloni, C, Tian, Y, Arif, M.I, Nuijens, T, Quadflieg, P.J.L.M, Szymanski, W, Feringa, B.L, Janssen, D.B.
Deposit date:2015-08-11
Release date:2016-07-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Versatile Peptide C-Terminal Functionalization Via a Computationally Peptide Amidase
Acs Catalysis, 2016
2MC7
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BU of 2mc7 by Molmil
Structure of Salmonella MgtR
Descriptor: Regulatory peptide
Authors:Jean-Francois, F, Dai, J, Yu, L, Myrick, A, Rubin, E, Fajer, P, Song, L, Zhou, H, Cross, T.
Deposit date:2013-08-15
Release date:2013-10-30
Last modified:2014-01-22
Method:SOLID-STATE NMR
Cite:Binding of MgtR, a Salmonella Transmembrane Regulatory Peptide, to MgtC, a Mycobacterium tuberculosis Virulence Factor: A Structural Study.
J.Mol.Biol., 426, 2014
5INI
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BU of 5ini by Molmil
Structural basis for acyl-CoA carboxylase-mediated assembly of unusual polyketide synthase extender units incorporated into the stambomycin antibiotics
Descriptor: HEXANOYL-COENZYME A, Putative carboxyl transferase
Authors:Valentic, T.R, Ray, L, Miyazawa, T, Withall, D.M, Song, L, Milligan, J.C, Osada, H, Tsai, S.C, Challis, G.L.
Deposit date:2016-03-07
Release date:2016-12-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender units.
Nat Commun, 7, 2016
5ING
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BU of 5ing by Molmil
A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender unit
Descriptor: Putative carboxyl transferase
Authors:Valentic, T.R, Ray, L, Miyazawa, T, Song, L, Withall, D.M, Milligan, J.C, Takahashi, S, Osada, H, Tsai, S.C, Challis, G.L.
Deposit date:2016-03-07
Release date:2016-12-28
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender units.
Nat Commun, 7, 2016
5INF
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BU of 5inf by Molmil
Structural basis for acyl-CoA carboxylase-mediated assembly of unusual polyketide synthase extender units incorporated into the stambomycin antibiotics
Descriptor: Carboxyl transferase, HEXANOYL-COENZYME A
Authors:Valentic, T.R, Ray, L, Miyazawa, T, Withall, D.M, Song, L, Osada, H, Tsai, S.C, Challis, G.L.
Deposit date:2016-03-07
Release date:2016-12-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.751 Å)
Cite:A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender units.
Nat Commun, 7, 2016

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