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6Q5Y
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BU of 6q5y by Molmil
Crystal structure of the SPOC domain of human PHF3 in complex with RNA polymerase II CTD diheptapeptide phosphorylated on Ser2Ser5
Descriptor: PHD finger protein 3, pSer2pSer5
Authors:Grishkovskaya, I, Djinovic-Carugo, K, Slade, D.
Deposit date:2018-12-09
Release date:2020-07-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:PHF3 regulates neuronal gene expression through the Pol II CTD reader domain SPOC
Nat Commun, 12, 2021
5LLA
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BU of 5lla by Molmil
Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide, CITRIC ACID, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2016-07-27
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
5LL5
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BU of 5ll5 by Molmil
Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide, Carbonic anhydrase 12, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2016-07-26
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
5LL9
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BU of 5ll9 by Molmil
Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide, Carbonic anhydrase 12, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2016-07-27
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
5LL4
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BU of 5ll4 by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide
Descriptor: 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2016-07-26
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
8BZJ
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BU of 8bzj by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MRLW5
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2022-12-14
Release date:2023-01-18
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
8QLR
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BU of 8qlr by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR24
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
8QLT
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BU of 8qlt by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR30
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
8QLS
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BU of 8qls by Molmil
Human MST3 (STK24) kinase in complex with inhibitor MR26
Descriptor: 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
Authors:Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
7P4E
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BU of 7p4e by Molmil
Crystal structure of PPARgamma in complex with compound FL217
Descriptor: 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ...
Authors:Ni, X, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-07-11
Release date:2022-07-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors.
J.Med.Chem., 64, 2021
7P4K
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BU of 7p4k by Molmil
Soluble epoxide hydrolase in complex with FL217
Descriptor: Bifunctional epoxide hydrolase 2, ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
Authors:Ni, X, Kramer, J.S, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-07-11
Release date:2022-07-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors.
J.Med.Chem., 64, 2021
8QLQ
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BU of 8qlq by Molmil
Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310
Descriptor: 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor
Authors:Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
Deposit date:2023-09-20
Release date:2023-11-08
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3.
J.Med.Chem., 67, 2024
8CPH
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BU of 8cph by Molmil
Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form)
Descriptor: 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-03-02
Release date:2023-07-12
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
8CPI
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BU of 8cpi by Molmil
Crystal structure of PPAR gamma (PPARG) in complex with WY-14643
Descriptor: 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-03-02
Release date:2023-07-12
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
8CPJ
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BU of 8cpj by Molmil
Crystal structure of PPAR gamma (PPARG) in an inactive form
Descriptor: 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-03-02
Release date:2023-07-12
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
8SYC
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BU of 8syc by Molmil
Crystal structure of PDE3B in complex with GSK4394835A
Descriptor: MAGNESIUM ION, [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
Authors:Concha, N.O, Nolte, R.
Deposit date:2023-05-25
Release date:2024-02-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery and SAR Study of Boronic Acid-Based Selective PDE3B Inhibitors from a Novel DNA-Encoded Library.
J.Med.Chem., 67, 2024
2LA5
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BU of 2la5 by Molmil
RNA Duplex-Quadruplex Junction Complex with FMRP RGG peptide
Descriptor: Fragile X mental retardation 1 protein, RNA (36-MER)
Authors:Phan, A, Kuryavyi, V, Darnell, J, Serganov, A, Majumdar, A, Ilin, S, Darnell, R, Patel, D.
Deposit date:2011-03-03
Release date:2011-06-08
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Structure-function studies of FMRP RGG peptide recognition of an RNA duplex-quadruplex junction.
Nat.Struct.Mol.Biol., 18, 2011
2H1M
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BU of 2h1m by Molmil
Synthesis, Oxidation Behavior, Crystallization and Structure of 2'-Methylseleno Guanosine Containing RNAs
Descriptor: 5'-R(*GP*CP*AP*(XUG)P*AP*GP*UP*UP*AP*AP*AP*UP*CP*UP*GP*C)-3', SULFATE ION
Authors:Serganov, A.A.
Deposit date:2006-05-16
Release date:2006-07-18
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Synthesis, Oxidation Behavior, Crystallization and Structure of 2'-Methylseleno Guanosine Containing RNAs.
J.Am.Chem.Soc., 128, 2006
7X9B
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BU of 7x9b by Molmil
Cryo-EM structure of neuropeptide Y Y2 receptor in complex with NPY and Gi
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:Tang, T, Han, S, Zhao, Q, Wu, B.
Deposit date:2022-03-15
Release date:2022-05-18
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Receptor-specific recognition of NPY peptides revealed by structures of NPY receptors.
Sci Adv, 8, 2022
7X9C
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BU of 7x9c by Molmil
Cryo-EM structure of neuropeptide Y Y4 receptor in complex with PP and Gi
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:Tang, T, Han, S, Zhao, Q, Wu, B.
Deposit date:2022-03-15
Release date:2022-05-18
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Receptor-specific recognition of NPY peptides revealed by structures of NPY receptors.
Sci Adv, 8, 2022
7X9A
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BU of 7x9a by Molmil
Cryo-EM structure of neuropeptide Y Y1 receptor in complex with NPY and Gi
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:Tang, T, Han, S, Zhao, Q, Wu, B.
Deposit date:2022-03-15
Release date:2022-05-18
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Receptor-specific recognition of NPY peptides revealed by structures of NPY receptors.
Sci Adv, 8, 2022
5ZBH
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BU of 5zbh by Molmil
The Crystal Structure of Human Neuropeptide Y Y1 Receptor with BMS-193885
Descriptor: Neuropeptide Y receptor type 1,T4 Lysozyme,Neuropeptide Y receptor type 1, dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Authors:Yang, Z, Han, S, Zhao, Q, Wu, B.
Deposit date:2018-02-11
Release date:2018-04-25
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of ligand binding modes at the neuropeptide Y Y1receptor
Nature, 556, 2018
5ZBQ
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BU of 5zbq by Molmil
The Crystal Structure of human neuropeptide Y Y1 receptor with UR-MK299
Descriptor: Neuropeptide Y receptor type 1,T4 Lysozyme, N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide
Authors:Yang, Z, Han, S, Zhao, Q, Wu, B.
Deposit date:2018-02-12
Release date:2018-04-25
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis of ligand binding modes at the neuropeptide Y Y1receptor
Nature, 556, 2018
6HGX
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BU of 6hgx by Molmil
Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea
Descriptor: 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION
Authors:Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E.
Deposit date:2018-08-23
Release date:2019-07-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019
6HGV
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BU of 6hgv by Molmil
Soluble epoxide hydrolase in complex with talinolol
Descriptor: Bifunctional epoxide hydrolase 2, MAGNESIUM ION, R-Talinolol
Authors:Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E.
Deposit date:2018-08-23
Release date:2019-07-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019

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數據於2024-06-26公開中

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