6UXX
 
 | | PRMT5:MEP50 Complexed with Allosteric Inhibitor Compound 1a | | Descriptor: | (5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one, Methylosome protein 50, Protein arginine N-methyltransferase 5 | | Authors: | Palte, R.L, Schneider, S.E. | | Deposit date: | 2019-11-08 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Allosteric Modulation of Protein Arginine Methyltransferase 5 (PRMT5).
Acs Med.Chem.Lett., 11, 2020
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7SEL
 | | E. coli MsbA in complex with LPS and inhibitor G7090 (compound 3) | | Descriptor: | (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid, (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, ATP-dependent lipid A-core flippase | | Authors: | Payandeh, J, Koth, C.M, Verma, V.A. | | Deposit date: | 2021-09-30 | | Release date: | 2022-03-09 | | Last modified: | 2022-03-23 | | Method: | X-RAY DIFFRACTION (2.978 Å) | | Cite: | Discovery of Inhibitors of the Lipopolysaccharide Transporter MsbA: From a Screening Hit to Potent Wild-Type Gram-Negative Activity.
J.Med.Chem., 65, 2022
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7L26
 | | HPK1 IN COMPLEX WITH COMPOUND 38 | | Descriptor: | 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7L24
 | | HPK1 IN COMPLEX WITH COMPOUND 11 | | Descriptor: | 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7L25
 | | HPK1 IN COMPLEX WITH COMPOUND 18 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7M0K
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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7M0M
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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7M0L
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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3TPZ
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6V4J
 | | Structure of TrkH-TrkA in complex with ATP | | Descriptor: | Potassium uptake protein TrkA, Trk system potassium uptake protein TrkH | | Authors: | Zhou, M, Zhang, H. | | Deposit date: | 2019-11-27 | | Release date: | 2020-02-12 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | TrkA undergoes a tetramer-to-dimer conversion to open TrkH which enables changes in membrane potential.
Nat Commun, 11, 2020
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6V4L
 | | Structure of TrkH-TrkA in complex with ATPgammaS | | Descriptor: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Potassium uptake protein TrkA, Trk system potassium uptake protein TrkH | | Authors: | Zhou, M, Zhang, H. | | Deposit date: | 2019-11-27 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | TrkA undergoes a tetramer-to-dimer conversion to open TrkH which enables changes in membrane potential.
Nat Commun, 11, 2020
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6V4K
 | | Structure of TrkH-TrkA in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Potassium transporter peripheral membrane component, Trk system potassium uptake protein | | Authors: | Zhou, M, Zhang, H. | | Deposit date: | 2019-11-27 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.53004146 Å) | | Cite: | TrkA undergoes a tetramer-to-dimer conversion to open TrkH which enables changes in membrane potential.
Nat Commun, 11, 2020
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7XAD
 | | Crystal strucutre of PD-L1 and DBL2_02 designed protein binder | | Descriptor: | DBL2_02 binder, Programmed cell death 1 ligand 1 | | Authors: | Liu, K.F, Xu, Z.P, Han, P, Pacesa, M, Gao, G.F, Chai, Y, Tan, S.G. | | Deposit date: | 2022-03-17 | | Release date: | 2023-04-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | De novo design of protein interactions with learned surface fingerprints.
Nature, 617, 2023
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3GW5
 | | Crystal structure of human renin complexed with a novel inhibitor | | Descriptor: | (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, Z, McKeever, B.M. | | Deposit date: | 2009-03-31 | | Release date: | 2009-06-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and optimization of renin inhibitors: Orally bioavailable alkyl amines.
Bioorg.Med.Chem.Lett., 19, 2009
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8WW2
 | | GPR3/Gs complex | | Descriptor: | CHOLESTEROL HEMISUCCINATE, G-protein coupled receptor 3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | He, Y, Xiong, Y. | | Deposit date: | 2023-10-24 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Identification of oleic acid as an endogenous ligand of GPR3.
Cell Res., 34, 2024
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6M1J
 | | The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x | | Descriptor: | 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, DNA gyrase subunit B, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2020-02-26 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
J.Med.Chem., 63, 2020
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6M1S
 | | The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12o | | Descriptor: | 3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid, CHLORIDE ION, DNA gyrase subunit B, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2020-02-26 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
J.Med.Chem., 63, 2020
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6IIJ
 | | Cryo-EM structure of CV-A10 mature virion | | Descriptor: | SPHINGOSINE, VP1, VP2, ... | | Authors: | Chen, J.H, Ye, X.H, Cong, Y, Huang, Z. | | Deposit date: | 2018-10-06 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Coxsackievirus A10 atomic structure facilitating the discovery of a broad-spectrum inhibitor against human enteroviruses.
Cell Discov, 5, 2019
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6IIO
 | | Cryo-EM structure of CV-A10 native empty particle | | Descriptor: | VP0, VP1, VP3 | | Authors: | Chen, J.H, Ye, X.H, Cong, Y, Huang, Z. | | Deposit date: | 2018-10-07 | | Release date: | 2018-11-07 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Coxsackievirus A10 atomic structure facilitating the discovery of a broad-spectrum inhibitor against human enteroviruses.
Cell Discov, 5, 2019
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2H29
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2H2A
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5H7P
 | | NMR structure of the Vta1NTD-Did2(176-204) complex | | Descriptor: | Vacuolar protein sorting-associated protein VTA1, Vacuolar protein-sorting-associated protein 46 | | Authors: | Shen, J, Yang, Z, Wild, C.J. | | Deposit date: | 2016-11-20 | | Release date: | 2016-12-21 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR studies on the interactions between yeast Vta1 and Did2 during the multivesicular bodies sorting pathway
Sci Rep, 6, 2016
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5E00
 | | Structure of HLA-A2 P130 | | Descriptor: | Beta-2-microglobulin, GLY-VAL-TRP-ILE-ARG-THR-PRO-PRO-ALA, HLA class I histocompatibility antigen, ... | | Authors: | Zhang, Y, Wu, Y, Qi, J, Liu, J, Gao, G.F, Meng, S. | | Deposit date: | 2015-09-26 | | Release date: | 2017-01-18 | | Last modified: | 2019-01-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | CD8+T-Cell Response-Associated Evolution of Hepatitis B Virus Core Protein and Disease Progress.
J. Virol., 92, 2018
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8JXT
 | | Histamine-bound H4R/Gi complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | He, Y, Xia, R. | | Deposit date: | 2023-07-01 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | Structural basis of ligand recognition and design of antihistamines targeting histamine H 4 receptor.
Nat Commun, 15, 2024
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8JXX
 | | Clobenpropit-bound H4R/Gi complex | | Descriptor: | 3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | He, Y, Xia, R. | | Deposit date: | 2023-07-01 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-03 | | Method: | ELECTRON MICROSCOPY (3.06 Å) | | Cite: | Structural basis of ligand recognition and design of antihistamines targeting histamine H 4 receptor.
Nat Commun, 15, 2024
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