5U2M
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![BU of 5u2m by Molmil](/molmil-images/mine/5u2m) | Crystal structure of human NAMPT with A-1293201 | Descriptor: | N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | Deposit date: | 2016-11-30 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors. Mol. Cancer Ther., 16, 2017
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5U2N
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![BU of 5u2n by Molmil](/molmil-images/mine/5u2n) | Crystal structure of human NAMPT with A-1326133 | Descriptor: | N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | Deposit date: | 2016-11-30 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors. Mol. Cancer Ther., 16, 2017
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6X83
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6X82
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![BU of 6x82 by Molmil](/molmil-images/mine/6x82) | Crystal Structure of TNFalpha with isoquinoline compound 4 | Descriptor: | 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline, Tumor necrosis factor | Authors: | Longenecker, K.L, Stoll, V.S. | Deposit date: | 2020-06-01 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design. J.Med.Chem., 64, 2021
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6X86
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![BU of 6x86 by Molmil](/molmil-images/mine/6x86) | Crystal Structure of TNFalpha with indolinone compound 11 | Descriptor: | 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile, Tumor necrosis factor | Authors: | Longenecker, K.L, Stoll, V.S. | Deposit date: | 2020-06-01 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design. J.Med.Chem., 64, 2021
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6X81
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6X85
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![BU of 6x85 by Molmil](/molmil-images/mine/6x85) | Crystal Structure of TNFalpha with indolinone compound 9 | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one, Tumor necrosis factor | Authors: | Longenecker, K.L, Stoll, V.S. | Deposit date: | 2020-06-01 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design. J.Med.Chem., 64, 2021
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2I3Z
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![BU of 2i3z by Molmil](/molmil-images/mine/2i3z) | rat DPP-IV with xanthine mimetic inhibitor #7 | Descriptor: | 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | Authors: | Kurukulasuriya, R, Rohde, J.J, Szczepankiewicz, B.G, Basha, F, Lai, C, Winn, M, Stewart, K.D, Longenecker, K.L, Lubben, T.W, Ballaron, S.J, Sham, H.L, VonGeldern, T.W. | Deposit date: | 2006-08-21 | Release date: | 2006-12-12 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Xanthine mimetics as potent dipeptidyl peptidase IV inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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6VGR
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6VGO
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6XR0
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![BU of 6xr0 by Molmil](/molmil-images/mine/6xr0) | Crystal Structure of Human Melanotransferrin in complex with SC57.32 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BICARBONATE ION, ... | Authors: | Hayashi, K, Longenecker, K.L, Vivona, S. | Deposit date: | 2020-07-10 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.064 Å) | Cite: | Complex of human Melanotransferrin and SC57.32 Fab fragment reveals novel interdomain arrangement with ferric N-lobe and open C-lobe. Sci Rep, 11, 2021
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7UAD
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![BU of 7uad by Molmil](/molmil-images/mine/7uad) | Crystal structure of human PTPN2 with inhibitor ABBV-CLS-484 | Descriptor: | 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 | Authors: | Longenecker, K.L, Qiu, W, Sun, Q, Frost, J.M. | Deposit date: | 2022-03-12 | Release date: | 2023-07-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.044 Å) | Cite: | The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity. Nature, 622, 2023
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6VIX
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![BU of 6vix by Molmil](/molmil-images/mine/6vix) | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | Descriptor: | 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 | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | Deposit date: | 2020-01-14 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.116 Å) | Cite: | 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
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6E6J
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![BU of 6e6j by Molmil](/molmil-images/mine/6e6j) | BRD2_Bromodomain2 complex with inhibitor 744 | Descriptor: | 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 | Authors: | Longenecker, K.L, Park, C.H, Bigelow, L. | Deposit date: | 2018-07-25 | Release date: | 2019-07-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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2I78
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![BU of 2i78 by Molmil](/molmil-images/mine/2i78) | Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor | Descriptor: | (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE, Dipeptidyl peptidase IV | Authors: | Longenecker, K.L, Pei, Z, Li, X. | Deposit date: | 2006-08-30 | Release date: | 2007-10-09 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Cyclohexene-constrained Phenethylamine ABT-341, a Highly Potent, Selective, Orally Bioavailable, Safe and Potential Next-generation Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes To be Published
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2IRW
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![BU of 2irw by Molmil](/molmil-images/mine/2irw) | Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor | Descriptor: | (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Longenecker, K.L, Patel, J.R, Russell, J, Qin, W. | Deposit date: | 2006-10-16 | Release date: | 2007-01-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of adamantane ethers as inhibitors of 11beta-HSD-1: Synthesis and biological evaluation. Bioorg.Med.Chem.Lett., 17, 2007
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2ILT
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![BU of 2ilt by Molmil](/molmil-images/mine/2ilt) | Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Sulfone Inhibitor | Descriptor: | 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Longenecker, K.L, Sorensen, B, Judge, R, Qin, W, Link, J.T. | Deposit date: | 2006-10-03 | Release date: | 2007-04-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Adamantane sulfone and sulfonamide 11-beta-HSD1 Inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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6ONY
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![BU of 6ony by Molmil](/molmil-images/mine/6ony) | BRD2_Bromodomain1 complex with inhibitor 744 | Descriptor: | 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 | Authors: | Longenecker, K.L, Bigelow, L. | Deposit date: | 2019-04-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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7LAW
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![BU of 7law by Molmil](/molmil-images/mine/7law) | crystal structure of GITR complex with GITR-L | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor ligand superfamily member 18, Tumor necrosis factor receptor superfamily member 18 | Authors: | Longenecker, K.L, Rogers, B, Bigelow, L, Judge, R.A, Alvarez, H. | Deposit date: | 2021-01-07 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.752 Å) | Cite: | An anti-PD-1-GITR-L bispecific agonist induces GITR clustering-mediated T cell activation for cancer immunotherapy. Nat Cancer, 3, 2022
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1CC0
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![BU of 1cc0 by Molmil](/molmil-images/mine/1cc0) | CRYSTAL STRUCTURE OF THE RHOA.GDP-RHOGDI COMPLEX | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, rho GDP dissociation inhibitor alpha, ... | Authors: | 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. | Deposit date: | 1999-03-03 | Release date: | 2000-01-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (5 Å) | Cite: | How RhoGDI binds Rho. Acta Crystallogr.,Sect.D, 55, 1999
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5TFR
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![BU of 5tfr by Molmil](/molmil-images/mine/5tfr) | Crystal structure of Zika Virus NS5 protein | Descriptor: | Genome polyprotein, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | Authors: | Longenecker, K.L, Upadhyay, A.K. | Deposit date: | 2016-09-26 | Release date: | 2016-10-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | 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
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2OAE
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![BU of 2oae by Molmil](/molmil-images/mine/2oae) | Crystal structure of rat dipeptidyl peptidase (DPPIV) with thiazole-based peptide mimetic #31 | Descriptor: | Dipeptidyl peptidase 4, N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE, SULFATE ION | Authors: | Longenecker, K.L, Shuai, Q, Patel, J, Wiedeman, P. | Deposit date: | 2006-12-15 | Release date: | 2007-02-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | 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
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6VIZ
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![BU of 6viz by Molmil](/molmil-images/mine/6viz) | BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 | Descriptor: | 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 | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | Deposit date: | 2020-01-14 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | 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
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6VIW
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![BU of 6viw by Molmil](/molmil-images/mine/6viw) | BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 | Descriptor: | 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 | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | Deposit date: | 2020-01-14 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.429 Å) | Cite: | 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
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6VIY
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![BU of 6viy by Molmil](/molmil-images/mine/6viy) | BRD2_Bromodomain2 complex with pyrrolopyridone compound 27 | Descriptor: | 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 | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | Deposit date: | 2020-01-14 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | 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
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