2Y82
 
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y81
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y80
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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2Y7X
 | | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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7SS7
 | | Crystal structure of Klebsiella LpxH in complex with JH-LPH-50 | | Descriptor: | 1,2-ETHANEDIOL, 6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide, MANGANESE (II) ION, ... | | Authors: | Cho, J, Cochrane, C.S, Zhou, P. | | Deposit date: | 2021-11-09 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Development of LpxH Inhibitors Chelating the Active Site Dimanganese Metal Cluster of LpxH.
Chemmedchem, 18, 2023
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7SS6
 | | Structure of Klebsiella LpxH in complex with JH-LPH-45 | | Descriptor: | 1,2-ETHANEDIOL, 5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-carboxamide, MANGANESE (II) ION, ... | | Authors: | Cho, J, Cochrane, C.S, Zhou, P. | | Deposit date: | 2021-11-09 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of LpxH Inhibitors Chelating the Active Site Dimanganese Metal Cluster of LpxH.
Chemmedchem, 18, 2023
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8GAL
 | | Crystal Structure of the E. coli LptA in complex with Murgantia histrionica Thanatin | | Descriptor: | Lipopolysaccharide export system protein LptA, Thanatin | | Authors: | Kibrom, A, Huynh, K, Donald, B, Zhou, P. | | Deposit date: | 2023-02-23 | | Release date: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery, characterization, and redesign of potent antimicrobial thanatin orthologs from Chinavia ubica and Murgantia histrionica targeting E. coli LptA.
J Struct Biol X, 8, 2023
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8GAK
 | | Crystal Structure of E. coli LptA in complex with Chinavia Ubica Thanatin | | Descriptor: | Lipopolysaccharide export system protein LptA, Thanatin | | Authors: | Huynh, K, Kibrom, A, Donald, B, Zhou, P. | | Deposit date: | 2023-02-23 | | Release date: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery, characterization, and redesign of potent antimicrobial thanatin orthologs from Chinavia ubica and Murgantia histrionica targeting E. coli LptA.
J Struct Biol X, 8, 2023
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8GAJ
 | | Crystal Structure of E. coli LptA in complex with Podisus maculiventris Thanatin | | Descriptor: | Lipopolysaccharide export system protein LptA, Thanatin | | Authors: | Huynh, K, Kibrom, A, Donald, B, Zhou, P. | | Deposit date: | 2023-02-23 | | Release date: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery, characterization, and redesign of potent antimicrobial thanatin orthologs from Chinavia ubica and Murgantia histrionica targeting E. coli LptA.
J Struct Biol X, 8, 2023
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5VXA
 | | Structure of the human Mesh1-NADPH complex | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Rose, J, Zhou, P. | | Deposit date: | 2017-05-23 | | Release date: | 2018-05-23 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | MESH1 is a cytosolic NADPH phosphatase that regulates ferroptosis.
Nat Metab, 2, 2020
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6C59
 | | Chimeric Pol kappa RIR Rev1 C-terminal domain | | Descriptor: | ACETATE ION, Chimeric Pol kappa RIR Rev1 C-terminal domain | | Authors: | Wojtaszek, J.L, Zhou, P. | | Deposit date: | 2018-01-15 | | Release date: | 2019-06-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A Small Molecule Targeting Mutagenic Translesion Synthesis Improves Chemotherapy.
Cell, 178, 2019
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6C8C
 | | Chimeric Pol kappa RIR Rev1 C-terminal domain in complex with JHRE06 | | Descriptor: | 8-chloro-2-[(2,4-dichlorophenyl)amino]-3-(3-methylbutanoyl)-5-nitroquinolin-4(1H)-one, Chimeric protein of the Pol Kappa RIR helix and the Rev1 C-terminal domain | | Authors: | Najeeb, J, Zhou, P. | | Deposit date: | 2018-01-24 | | Release date: | 2019-06-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Small Molecule Targeting Mutagenic Translesion Synthesis Improves Chemotherapy.
Cell, 178, 2019
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5K8K
 | | Structure of the Haemophilus influenzae LpxH-lipid X complex | | Descriptor: | (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE, ACETATE ION, GLYCEROL, ... | | Authors: | Cho, J, Lee, C.-J, Zhou, P. | | Deposit date: | 2016-05-30 | | Release date: | 2016-08-10 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure of the essential Haemophilus influenzae UDP-diacylglucosamine pyrophosphohydrolase LpxH in lipid A biosynthesis.
Nat Microbiol, 1, 2016
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6EBU
 | | Crystal structure of Aquifex aeolicus LpxE | | Descriptor: | LpxE, SULFATE ION, octyl beta-D-glucopyranoside | | Authors: | Wu, Q, Wang, S, Zhou, P. | | Deposit date: | 2018-08-07 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.372 Å) | | Cite: | The Lipid A 1-Phosphatase, LpxE, Functionally Connects Multiple Layers of Bacterial Envelope Biogenesis.
Mbio, 10, 2019
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6WII
 | | Crystal structure of the K. pneumoniae LpxH/JH-LPH-41 complex | | Descriptor: | 5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Cochrane, C.S, Cho, J, Fenton, B.A, Zhou, P. | | Deposit date: | 2020-04-09 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis and evaluation of sulfonyl piperazine LpxH inhibitors.
Bioorg.Chem., 102, 2020
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6XQV
 | | Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae in a pre-acylation complex with ceftriaxone | | Descriptor: | CHLORIDE ION, Ceftriaxone, Probable peptidoglycan D,D-transpeptidase PenA, ... | | Authors: | Fenton, B.A, Zhou, P, Davies, C. | | Deposit date: | 2020-07-10 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mutations in PBP2 from ceftriaxone-resistant Neisseria gonorrhoeae alter the dynamics of the beta 3-beta 4 loop to favor a low-affinity drug-binding state.
J.Biol.Chem., 297, 2021
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6XQY
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6XQZ
 | | Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae at pH 7.5 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Peptidoglycan D,D-transpeptidase PenA, ... | | Authors: | Fenton, B.A, Zhou, P, Davies, C. | | Deposit date: | 2020-07-10 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Mutations in PBP2 from ceftriaxone-resistant Neisseria gonorrhoeae alter the dynamics of the beta 3-beta 4 loop to favor a low-affinity drug-binding state.
J.Biol.Chem., 297, 2021
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6XQX
 | | Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae with the H514A mutation at pH 7.5 | | Descriptor: | 1,2-ETHANEDIOL, Probable peptidoglycan D,D-transpeptidase PenA, SULFATE ION | | Authors: | Fenton, B.A, Zhou, P, Davies, C. | | Deposit date: | 2020-07-10 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Mutations in PBP2 from ceftriaxone-resistant Neisseria gonorrhoeae alter the dynamics of the beta 3-beta 4 loop to favor a low-affinity drug-binding state.
J.Biol.Chem., 297, 2021
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2N1T
 | | Dynamic binding mode of a synaptotagmin-1-SNARE complex in solution | | Descriptor: | Synaptosomal-associated protein 25, Synaptotagmin-1, Syntaxin-1A, ... | | Authors: | Brewer, K, Bacaj, T, Cavalli, A, Camilloni, C, Swarbrick, J, Liu, J, Zhou, A, Zhou, P, Barlow, N, Xu, J, Seven, A, Prinslow, E, Voleti, R, Haussinger, D, Bonvin, A, Tomchick, D, Vendruscolo, M, Graham, B, Sudhof, T, Rizo, J. | | Deposit date: | 2015-04-21 | | Release date: | 2015-06-03 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Dynamic binding mode of a Synaptotagmin-1-SNARE complex in solution.
Nat.Struct.Mol.Biol., 22, 2015
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1U8B
 | | Crystal structure of the methylated N-ADA/DNA complex | | Descriptor: | 5'-D(*AP*AP*TP*CP*TP*TP*GP*CP*GP*CP*TP*TP*T)-3', 5'-D(*TP*AP*AP*AP*TP*T)-3', 5'-D(P*AP*AP*AP*GP*CP*GP*CP*AP*AP*GP*AP*T)-3', ... | | Authors: | He, C, Hus, J.-C, Sun, L.J, Zhou, P, Norman, D.P.G, Dotsch, V, Gross, J.D, Lane, W.S, Wagner, G, Verdine, G.L. | | Deposit date: | 2004-08-05 | | Release date: | 2005-10-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A methylation-dependent electrostatic switch controls DNA repair and transcriptional activation by E. coli ada.
Mol.Cell, 20, 2005
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5DUP
 | | Influenza A virus H5 hemagglutinin globular head in complex with antibody AVFluIgG03 | | Descriptor: | AVFluIgG03 Heavy Chain, AVFluIgG03 Light Chain, Hemagglutinin | | Authors: | Zuo, T, Sun, J, Wang, G, Zhou, P, Wang, X, Zhang, L. | | Deposit date: | 2015-09-20 | | Release date: | 2015-12-16 | | Method: | X-RAY DIFFRACTION (3.052 Å) | | Cite: | Comprehensive analysis of antibody recognition in convalescent humans from highly pathogenic avian influenza H5N1 infection
Nat Commun, 6, 2015
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5DUT
 | | Influenza A virus H5 hemagglutinin globular head | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin | | Authors: | Zuo, T, Sun, J, Wang, G, Zhou, P, Wang, X, Zhang, L. | | Deposit date: | 2015-09-20 | | Release date: | 2015-12-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Comprehensive analysis of antibody recognition in convalescent humans from highly pathogenic avian influenza H5N1 infection
Nat Commun, 6, 2015
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5DUR
 | | Influenza A virus H5 hemagglutinin globular head in complex with antibody 100F4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain of Antibody 100F4, Hemagglutinin, ... | | Authors: | Zuo, T, Sun, J, Wang, G, Zhou, P, Wang, X, Zhang, L. | | Deposit date: | 2015-09-20 | | Release date: | 2015-12-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Comprehensive analysis of antibody recognition in convalescent humans from highly pathogenic avian influenza H5N1 infection
Nat Commun, 6, 2015
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5DUM
 | | Crystal structure of influenza A virus H5 hemagglutinin globular head in complex with the Fab of antibody 65C6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 65C6 Heavy Chain, 65C6 Light Chain, ... | | Authors: | Sun, J, Zuo, T, Wang, G, Zhou, P, Zhang, L, Wang, X. | | Deposit date: | 2015-09-19 | | Release date: | 2015-12-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.003 Å) | | Cite: | Comprehensive analysis of antibody recognition in convalescent humans from highly pathogenic avian influenza H5N1 infection
Nat Commun, 6, 2015
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