2OQI
| Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-constrained phenethylamine | Descriptor: | (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) | Authors: | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D, Backes, B.J, Lai, C, Lubben, T.H, Ballaron, S.J, Beno, D.W, Kempf-Grote, A.J, Sham, H.L, Trevillyan, J.M. | Deposit date: | 2007-01-31 | Release date: | 2007-04-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors. J.Med.Chem., 50, 2007
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2OQV
| Human Dipeptidyl Peptidase IV (DPP4) with piperidine-constrained phenethylamine | Descriptor: | (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE, Dipeptidyl peptidase 4 (Dipeptidyl peptidase IV) (DPP IV) | Authors: | Pei, Z, Li, X, von Geldern, T.W, Longenecker, K.L, Pireh, D, Stewart, K.D. | Deposit date: | 2007-02-01 | Release date: | 2007-04-24 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors. J.Med.Chem., 50, 2007
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2G63
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 24b | Descriptor: | Dipeptidyl peptidase 4, METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-24 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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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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2G5P
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac | Descriptor: | 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2G5T
| Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag | Descriptor: | 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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1QXK
| Monoacid-Based, Cell Permeable, Selective Inhibitors of Protein Tyrosine Phosphatase 1B | Descriptor: | 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Xin, Z, Liu, G, Abad-Zapatero, C, Pei, Z, Szczepankiewick, B.G, Li, X, Zhang, T, Hutchins, C.W, Hajduk, P.J, Ballaron, S.J, Stashko, M.A, Lubben, T.H, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2003-09-08 | Release date: | 2003-10-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of a Monoacid-Based, Cell Permeable, Selective
Inhibitor of Protein Tyrosine Phosphatase 1B BIOORG.MED.CHEM.LETT., 13, 2003
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1Q1M
| A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors | Descriptor: | 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Liu, G, Xin, Z, Pei, Z, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Zhao, H, Lubben, T.H, Ballaron, S.J, Haasch, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2003-07-22 | Release date: | 2003-09-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor. J.Med.Chem., 46, 2003
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1ONY
| Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17 | Descriptor: | 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2003-03-02 | Release date: | 2003-05-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic
Acids as Inhibitors of Protein Tyrosine Phosphatase 1B J.Med.Chem., 46, 2003
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1ONZ
| Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b | Descriptor: | 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2003-03-02 | Release date: | 2003-05-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic
Acids as Inhibitors of Protein Tyrosine Phosphatase 1B J.Med.Chem., 46, 2003
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1XBO
| PTP1B complexed with Isoxazole Carboxylic Acid | Descriptor: | 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Zhao, H, Liu, G, Xin, Z, Serby, M, Pei, Z, Szczepankiewicz, B.G, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Lubben, T.H, Ballaron, S.J, Hassach, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R. | Deposit date: | 2004-08-31 | Release date: | 2004-10-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Isoxazole carboxylic acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors. Bioorg.Med.Chem.Lett., 14, 2004
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1NL9
| Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 12 Using a Linked-Fragment Strategy | Descriptor: | 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Pei, Z, Xin, Z, Lubben, T, Trevillyan, J.M, Stashko, M.A, Ballaron, S.J, Liang, H, Huang, F, Hutchins, C.W, Fesik, S.W, Jirousek, M.R. | Deposit date: | 2003-01-06 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Potent, Selective Protein Tyrosine
Phosphatase 1B Inhibitor Using a
Linked-Fragment Strategy J.Am.Chem.Soc., 125, 2003
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1NZ7
| POTENT, SELECTIVE INHIBITORS OF PROTEIN TYROSINE PHOSPHATASE 1B USING A SECOND PHOSPHOTYROSINE BINDING SITE, complexed with compound 19. | Descriptor: | 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Xin, Z, Oost, T.K, Abad-Zapatero, C, Hajduk, P.J, Pei, Z, Szczepankiewicz, B.G, Hutchins, C.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Trevillyan, J.M, Jirousek, M.R, Liu, G. | Deposit date: | 2003-02-16 | Release date: | 2003-05-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Potent, Selective Inhibitors of Protein Tyrosine Phosphatase 1B BIOORG.MED.CHEM.LETT., 13, 2003
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1NO6
| Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 5 Using a Linked-Fragment Strategy | Descriptor: | 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Pei, Z, Xin, Z, Lubben, T, Trevillyan, J.M, Stashko, M.A, Ballaron, S.J, Liang, H, Huang, F, Hutchins, C.W, Fesik, S.W, Jirousek, M.R. | Deposit date: | 2003-01-15 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor
Using a Linked-Fragment Strategy J.Am.Chem.Soc., 125, 2003
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1PH0
| Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site | Descriptor: | 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ OIC ACID METHYL ESTER, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Liu, G, Xin, Z, Liang, H, Abad-Zapatero, C, Hajduk, P, Janowick, D, Szczepankiewicz, B, Pei, Z, Hutchins, C.W, Ballaron, S.J. | Deposit date: | 2003-05-29 | Release date: | 2003-07-29 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selective Protein Tyrosine Phosphatase 1B Inhibitors: Targeting the Second Phosphotyrosine Binding Site with Non-Carboxylic Acid-Containing Ligands. J.Med.Chem., 46, 2003
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1NNY
| Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 23 Using a Linked-Fragment Strategy | Descriptor: | 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Pei, Z, Xin, Z, Lubben, T, Trevillyan, J.M, Stashko, M.A, Ballaron, S.J, Liang, H, Huang, F, Hutchins, C.W, Fesik, S.W, Jirousek, M.R. | Deposit date: | 2003-01-14 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor
Using a Linked-Fragment Strategy J.Am.Chem.Soc., 125, 2003
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8GV1
| Crystal structure of anti-FX IgG fab with FAST-Ig mutations | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Anti-factor X IgG fab heavy chain, ... | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | Deposit date: | 2022-09-14 | Release date: | 2023-06-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.186 Å) | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A. Mabs, 15, 2023
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8GV2
| Crystal structure of anti-FX IgG fab without FAST-Ig mutations | Descriptor: | 1,2-ETHANEDIOL, Anti-factor X IgG fab heavy chain, Anti-factor X IgG fab light chain | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | Deposit date: | 2022-09-14 | Release date: | 2023-06-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.274 Å) | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A. Mabs, 15, 2023
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8GUZ
| Crystal structure of anti-FIXa IgG fab with FAST-Ig mutations | Descriptor: | 1,2-ETHANEDIOL, Anti-factor IXa IgG fab heavy chain, Anti-factor IXa IgG fab light chain | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | Deposit date: | 2022-09-14 | Release date: | 2023-06-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A. Mabs, 15, 2023
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8GV0
| Crystal structure of anti-FIXa IgG fab without FAST-Ig mutations | Descriptor: | Anti-factor IXa IgG fab heavy chain, Anti-factor IXa IgG fab light chain | Authors: | Koga, H, Yamano, T, Fukami, T.A, Sampei, Z, Shiraiwa, H, Torizawa, T. | Deposit date: | 2022-09-14 | Release date: | 2023-06-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.192 Å) | Cite: | Efficient production of bispecific antibody by FAST-Ig TM and its application to NXT007 for the treatment of hemophilia A. Mabs, 15, 2023
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5B71
| Crystal structure of complement C5 in complex with SKY59 | Descriptor: | Complement C5 beta chain, SKY59 Fab heavy chain, SKY59 Fab light chain | Authors: | Irie, M, Shimizu, Y, Sampei, Z, Fukuzawa, T. | Deposit date: | 2016-06-03 | Release date: | 2017-05-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Long lasting neutralization of C5 by SKY59, a novel recycling antibody, is a potential therapy for complement-mediated diseases. Sci Rep, 7, 2017
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1PYN
| DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE | Descriptor: | 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Zhonghua, P, Lubben, T, Trevillyan, J.M, Stashko, M, Ballaron, S.J, Liang, H. | Deposit date: | 2003-07-09 | Release date: | 2003-09-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors. Bioorg.Med.Chem.Lett., 13, 2003
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8CWX
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4RFM
| ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide | Descriptor: | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK | Authors: | McEwan, P.A, Barker, J.J, Eigenbrot, C. | Deposit date: | 2014-09-26 | Release date: | 2015-04-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo. J.Med.Chem., 58, 2015
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6VBN
| Crystal Structure of hTDO2 bound to inhibitor GNE1 | Descriptor: | 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | Authors: | Harris, S.F, Oh, A. | Deposit date: | 2019-12-19 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors. Acs Med.Chem.Lett., 11, 2020
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