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PDB: 56 件
6E6J
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BRD2_Bromodomain2 complex with inhibitor 744
分子名称: Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
著者Longenecker, K.L, Park, C.H, Bigelow, L.
登録日2018-07-25
公開日2019-07-31
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
7SIU
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Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745
分子名称: 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
著者Longenecker, K.L, Korepanova, A, Qiu, W.
登録日2021-10-14
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.786 Å)
主引用文献The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
7UAD
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Crystal structure of human PTPN2 with inhibitor ABBV-CLS-484
分子名称: 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, Tyrosine-protein phosphatase non-receptor type 2
著者Longenecker, K.L, Qiu, W, Sun, Q, Frost, J.M.
登録日2022-03-12
公開日2023-07-26
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.044 Å)
主引用文献The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity.
Nature, 622, 2023
6ONY
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BU of 6ony by Molmil
BRD2_Bromodomain1 complex with inhibitor 744
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
著者Longenecker, K.L, Bigelow, L.
登録日2019-04-22
公開日2020-01-29
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
1HTJ
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BU of 1htj by Molmil
STRUCTURE OF THE RGS-LIKE DOMAIN FROM PDZ-RHOGEF
分子名称: KIAA0380
著者Longenecker, K.L, Lewis, M.E, Chikumi, H, Gutkind, J.S, Derewenda, Z.S.
登録日2000-12-29
公開日2001-07-11
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of the RGS-like domain from PDZ-RhoGEF: linking heterotrimeric g protein-coupled signaling to Rho GTPases.
Structure, 9, 2001
1CC0
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CRYSTAL STRUCTURE OF THE RHOA.GDP-RHOGDI COMPLEX
分子名称: GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, rho GDP dissociation inhibitor alpha, ...
著者Longenecker, K.L, Read, P, Derewenda, U, Dauter, Z, Garrard, S, Walker, L, Somlyo, A.V, Somlyo, A.P, Nakamoto, R.K, Derewenda, Z.S.
登録日1999-03-03
公開日2000-01-07
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (5 Å)
主引用文献How RhoGDI binds Rho.
Acta Crystallogr.,Sect.D, 55, 1999
7LAW
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crystal structure of GITR complex with GITR-L
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor ligand superfamily member 18, Tumor necrosis factor receptor superfamily member 18
著者Longenecker, K.L, Rogers, B, Bigelow, L, Judge, R.A, Alvarez, H.
登録日2021-01-07
公開日2022-03-09
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.752 Å)
主引用文献An anti-PD-1-GITR-L bispecific agonist induces GITR clustering-mediated T cell activation for cancer immunotherapy.
Nat Cancer, 3, 2022
3E8U
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Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition
分子名称: BNP peptide epitope, Fab 106.3 heavy chain, Fab 106.3 light chain
著者Longenecker, K.L, Ruan, Q, Fry, E.H, Saldana, S.S, Brophy, S.E, Richardson, P.L, Tetin, S.Y.
登録日2008-08-20
公開日2009-07-07
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure and thermodynamic analysis of diagnostic mAb 106.3 complexed with BNP 5-13 (C10A).
Proteins, 76, 2009
5DYO
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Fab43.1 complex with flourescein
分子名称: 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, Fab 43.1 Heavy Chain, Fab 43.1 Light Chain, ...
著者Longenecker, K.L, Judge, R.A.
登録日2015-09-25
公開日2016-01-27
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Three-dimensional structure, binding, and spectroscopic characteristics of the monoclonal antibody 43.1 directed to the carboxyphenyl moiety of fluorescein.
Biopolymers, 105, 2016
7M2F
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CDK2 with compound 14 inhibitor with carboxylate
分子名称: Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid
著者Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y.
登録日2021-03-16
公開日2021-07-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.632 Å)
主引用文献Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
5WI0
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Crystal structure of human NAMPT with fragment 2: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
分子名称: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one, Nicotinamide phosphoribosyltransferase
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2017-07-18
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Fragment-based discovery of a potent NAMPT inhibitor.
Bioorg. Med. Chem. Lett., 28, 2018
5WI1
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Crystal structure of human NAMPT with fragment 5: (3E)-3-[(phenylamino)methylidene]oxan-2-one
分子名称: (3E)-3-[(phenylamino)methylidene]oxan-2-one, Nicotinamide phosphoribosyltransferase, SULFATE ION
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2017-07-18
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Fragment-based discovery of a potent NAMPT inhibitor.
Bioorg. Med. Chem. Lett., 28, 2018
2AM1
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sp protein ligand 1
分子名称: 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE, GLYCEROL, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, ...
著者Longenecker, K.L, Stamper, G.F, Hajduk, P.J, Fry, E.H, Jakob, C.G, Harlan, J.E, Edalji, R, Bartley, D.M, Walter, K.A, Solomon, L.R.
登録日2005-08-08
公開日2006-01-24
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
2AM2
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sp protein ligand 2
分子名称: 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein
著者Longenecker, K.L, Stamper, G.F, Hajduk, P.J, Fry, E.H, Jakob, C.G, Harlan, J.E, Edalji, R, Bartley, D.M, Walter, K.A, Solomon, L.R.
登録日2005-08-08
公開日2006-01-24
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
4OCX
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BU of 4ocx by Molmil
Fab complex with methotrexate
分子名称: Fab ADD056 Heavy Chain, Fab ADD056 Light Chain, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID
著者Longenecker, K.L, Judge, R.A, Gayda, S, Manoj, S, Saldana, S, Ruan, Q, Swift, K, Tetin, S.
登録日2014-01-09
公開日2014-07-02
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Water channel in the binding site of a high affinity anti-methotrexate antibody.
Biochemistry, 53, 2014
4OCY
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Fab for methotrexate (unbound apo)
分子名称: Fab ADD058 Heavy Chain, Fab ADD058 Light Chain
著者Longenecker, K.L, Judge, R.A, Gayda, S, Manoj, S, Saldana, S, Ruan, Q, Swift, K, Tetin, S.
登録日2014-01-09
公開日2014-07-02
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Water channel in the binding site of a high affinity anti-methotrexate antibody.
Biochemistry, 53, 2014
2OAE
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BU of 2oae by Molmil
Crystal structure of rat dipeptidyl peptidase (DPPIV) with thiazole-based peptide mimetic #31
分子名称: Dipeptidyl peptidase 4, N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE, SULFATE ION
著者Longenecker, K.L, Shuai, Q, Patel, J, Wiedeman, P.
登録日2006-12-15
公開日2007-02-27
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.
Bioorg.Med.Chem.Lett., 17, 2007
5TFR
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Crystal structure of Zika Virus NS5 protein
分子名称: Genome polyprotein, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION
著者Longenecker, K.L, Upadhyay, A.K.
登録日2016-09-26
公開日2016-10-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Crystal structure of full-length Zika virus NS5 protein reveals a conformation similar to Japanese encephalitis virus NS5.
Acta Crystallogr F Struct Biol Commun, 73, 2017
6VIZ
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BRD4_Bromodomain1 complex with pyrrolopyridone compound 27
分子名称: 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4
著者Longenecker, K.L, Park, C.H, Qiu, W.
登録日2020-01-14
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.391 Å)
主引用文献Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
6VIW
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BRD4_Bromodomain1 complex with pyrrolopyridone compound 18
分子名称: 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4
著者Longenecker, K.L, Park, C.H, Qiu, W.
登録日2020-01-14
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.429 Å)
主引用文献Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
6VIX
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BRD4_Bromodomain2 complex with pyrrolopyridone compound 18
分子名称: 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4
著者Longenecker, K.L, Park, C.H, Qiu, W.
登録日2020-01-14
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.116 Å)
主引用文献Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
6VIY
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BRD2_Bromodomain2 complex with pyrrolopyridone compound 27
分子名称: 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2
著者Longenecker, K.L, Park, C.H, Qiu, W.
登録日2020-01-14
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.904 Å)
主引用文献Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
6X81
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Crystal Structure of TNFalpha with isoquinoline compound 2
分子名称: Tumor necrosis factor, [4-(isoquinolin-8-yl)phenyl]acetonitrile
著者Longenecker, K.L, Stoll, V.S.
登録日2020-06-01
公開日2021-01-13
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
5U2M
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Crystal structure of human NAMPT with A-1293201
分子名称: N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2016-11-30
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
5U2N
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Crystal structure of human NAMPT with A-1326133
分子名称: N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION
著者Longenecker, K.L, Raich, D, Korepanova, A.V.
登録日2016-11-30
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017

 

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