7OKC
 
 | | Crystal structure of Escherichia coli LpxA in complex with compound 1 | | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SODIUM ION | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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7OKA
 | | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14 | | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ... | | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | | Deposit date: | 2021-05-17 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
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3OY2
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7OLF
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5LQ7
 | | Salmonella effector SpvD - G161 variant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Przydacz, M, Grabe, G.J, Holden, D.W, Hare, S.A. | | Deposit date: | 2016-08-16 | | Release date: | 2016-11-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Salmonella Effector SpvD Is a Cysteine Hydrolase with a Serovar-specific Polymorphism Influencing Catalytic Activity, Suppression of Immune Responses, and Bacterial Virulence.
J. Biol. Chem., 291, 2016
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3NB6
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5D0O
 | | BamABCDE complex, outer membrane beta barrel assembly machinery entire complex | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Gu, Y, Paterson, N, Zeng, Y, Dong, H, Wang, W, Dong, C. | | Deposit date: | 2015-08-03 | | Release date: | 2016-03-09 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of outer membrane protein insertion by the BAM complex.
Nature, 531, 2016
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5MES
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone, Heavy Chain, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
ACS Med Chem Lett, 8, 2017
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5MEV
 | | MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 | | Descriptor: | (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone, Fab Heavy Chain, Fab Light Chain, ... | | Authors: | Hargreaves, D. | | Deposit date: | 2016-11-16 | | Release date: | 2017-01-18 | | Last modified: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Acs Med.Chem.Lett., 8, 2017
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4N70
 | | Pim1 Complexed with a pyridylcarboxamide | | Descriptor: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4FFV
 | | Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with 11A19 Fab | | Descriptor: | 11A19 Fab heavy chain, 11A19 Fab light chain, Dipeptidyl peptidase 4 | | Authors: | Wang, Z, Sudom, A, Walker, N.P, Min, X. | | Deposit date: | 2012-06-01 | | Release date: | 2012-12-12 | | Last modified: | 2021-05-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An Inhibitory Antibody Against DPP IV Improves Glucose Tolerance in vivo - Validation of Large Molecule Approach for DPP IV Inhibition
To be published
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6URM
 | | Crystal structure of vaccine-elicited receptor-binding site targeting antibody LPAF-a.01 in complex with Hemagglutinin H1 A/California/04/2009 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Zhou, T, Cheung, S.F, Kwong, P.D. | | Deposit date: | 2019-10-23 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Identification and Structure of a Multidonor Class of Head-Directed Influenza-Neutralizing Antibodies Reveal the Mechanism for Its Recurrent Elicitation.
Cell Rep, 32, 2020
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6VBN
 | | Crystal Structure of hTDO2 bound to inhibitor GNE1 | | Descriptor: | 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | | Authors: | Harris, S.F, Oh, A. | | Deposit date: | 2019-12-19 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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4N6Y
 | | Pim1 Complexed with a phenylcarboxamide | | Descriptor: | 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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8UAI
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4N6Z
 | | Pim1 Complexed with a pyridylcarboxamide | | Descriptor: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4FFW
 | | Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with Fab + sitagliptin | | Descriptor: | (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE, Dipeptidyl peptidase 4, Fab heavy chain, ... | | Authors: | Wang, Z, Sudom, A, Walker, N.P, Min, X. | | Deposit date: | 2012-06-01 | | Release date: | 2012-12-12 | | Last modified: | 2021-05-19 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | An Inhibitory Antibody Against DPP IV Improves Glucose Tolerance in vivo - Validation of Large Molecule Approach for DPP IV Inhibition
To be published
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5YIM
 | | Structure of a Legionella effector | | Descriptor: | SdeA | | Authors: | Feng, Y, Dong, Y, Wang, W. | | Deposit date: | 2017-10-05 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.394 Å) | | Cite: | Structural basis of ubiquitin modification by the Legionella effector SdeA.
Nature, 557, 2018
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3OY7
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3S28
 | | The crystal structure of sucrose synthase-1 in complex with a breakdown product of the UDP-glucose | | Descriptor: | 1,5-anhydro-D-arabino-hex-1-enitol, 1,5-anhydro-D-fructose, MALONIC ACID, ... | | Authors: | Zheng, Y, Garavito, R.M. | | Deposit date: | 2011-05-16 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Structure of Sucrose Synthase-1 from Arabidopsis thaliana and Its Functional Implications.
J.Biol.Chem., 286, 2011
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8USR
 | | IL17A homodimer complexed to Compound 23 | | Descriptor: | Interleukin-17A, ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide | | Authors: | Argiriadi, M.A, Ramos, A.L. | | Deposit date: | 2023-10-29 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds.
J.Med.Chem., 67, 2024
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8USS
 | | IL17A complexed to Compound 7 | | Descriptor: | 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide, CHLORIDE ION, Interleukin-17A | | Authors: | Argiriadi, M.A, Ramos, A.L. | | Deposit date: | 2023-10-29 | | Release date: | 2024-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds.
J.Med.Chem., 67, 2024
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8IS5
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4MMJ
 | | crystal structure of YafQ from E.coli strain BL21(DE3) | | Descriptor: | Addiction module toxin, RelE/StbE family, SULFATE ION | | Authors: | Liang, Y, Gao, Z, Liu, Q, Dong, Y. | | Deposit date: | 2013-09-09 | | Release date: | 2014-06-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Functional Characterization of Escherichia coli Toxin-Antitoxin Complex DinJ-YafQ
J.Biol.Chem., 289, 2014
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8IS4
 | | Structure of an Isocytosine specific deaminase Vcz in complexed with 5-FU | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-FLUOROURACIL, GLYCEROL, ... | | Authors: | Guo, W.T, Li, X.J, Wu, B.X. | | Deposit date: | 2023-03-20 | | Release date: | 2023-08-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural characterization of an isocytosine-specific deaminase VCZ reveals its application potential in the anti-cancer therapy.
Iscience, 26, 2023
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