3E8U
 
 | | Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition | | Descriptor: | BNP peptide epitope, Fab 106.3 heavy chain, Fab 106.3 light chain | | Authors: | Longenecker, K.L, Ruan, Q, Fry, E.H, Saldana, S.S, Brophy, S.E, Richardson, P.L, Tetin, S.Y. | | Deposit date: | 2008-08-20 | | Release date: | 2009-07-07 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure and thermodynamic analysis of diagnostic mAb 106.3 complexed with BNP 5-13 (C10A).
Proteins, 76, 2009
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2AM1
 | | sp protein ligand 1 | | Descriptor: | 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, ... | | Authors: | 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. | | Deposit date: | 2005-08-08 | | Release date: | 2006-01-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
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2AM2
 | | sp protein ligand 2 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2005-08-08 | | Release date: | 2006-01-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure
Protein Sci., 14, 2005
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1HTJ
 | | STRUCTURE OF THE RGS-LIKE DOMAIN FROM PDZ-RHOGEF | | Descriptor: | KIAA0380 | | Authors: | Longenecker, K.L, Lewis, M.E, Chikumi, H, Gutkind, J.S, Derewenda, Z.S. | | Deposit date: | 2000-12-29 | | Release date: | 2001-07-11 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the RGS-like domain from PDZ-RhoGEF: linking heterotrimeric g protein-coupled signaling to Rho GTPases.
Structure, 9, 2001
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1CKI
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1FT0
 | | CRYSTAL STRUCTURE OF TRUNCATED HUMAN RHOGDI K113A MUTANT | | Descriptor: | RHO GDP-DISSOCIATION INHIBITOR 1 | | Authors: | Longenecker, K.L, Garrard, S.M, Sheffield, P.J, Derewenda, Z.S. | | Deposit date: | 2000-09-11 | | Release date: | 2001-05-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Protein crystallization by rational mutagenesis of surface residues: Lys to Ala mutations promote crystallization of RhoGDI.
Acta Crystallogr.,Sect.D, 57, 2001
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1FSO
 | | CRYSTAL STRUCTURE OF TRUNCATED HUMAN RHOGDI QUADRUPLE MUTANT | | Descriptor: | RHO GDP-DISSOCIATION INHIBITOR 1 | | Authors: | Longenecker, K.L, Garrard, S.M, Sheffield, P.J, Derewenda, Z.S. | | Deposit date: | 2000-09-11 | | Release date: | 2001-05-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Protein crystallization by rational mutagenesis of surface residues: Lys to Ala mutations promote crystallization of RhoGDI.
Acta Crystallogr.,Sect.D, 57, 2001
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1FT3
 | | CRYSTAL STRUCTURE OF TRUNCATED RHOGDI K141A MUTANT | | Descriptor: | RHO GDP-DISSOCIATION INHIBITOR 1 | | Authors: | Longenecker, K.L, Garrard, S.M, Sheffield, P.J, Derewenda, Z.S. | | Deposit date: | 2000-09-11 | | Release date: | 2001-05-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Protein crystallization by rational mutagenesis of surface residues: Lys to Ala mutations promote crystallization of RhoGDI.
Acta Crystallogr.,Sect.D, 57, 2001
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1FST
 | | CRYSTAL STRUCTURE OF TRUNCATED HUMAN RHOGDI TRIPLE MUTANT | | Descriptor: | RHO GDP-DISSOCIATION INHIBITOR 1 | | Authors: | Longenecker, K.L, Garrard, S.M, Sheffield, P.J, Derewenda, Z.S. | | Deposit date: | 2000-09-11 | | Release date: | 2001-05-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Protein crystallization by rational mutagenesis of surface residues: Lys to Ala mutations promote crystallization of RhoGDI.
Acta Crystallogr.,Sect.D, 57, 2001
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1F7C
 | | CRYSTAL STRUCTURE OF THE BH DOMAIN FROM GRAF, THE GTPASE REGULATOR ASSOCIATED WITH FOCAL ADHESION KINASE | | Descriptor: | RHOGAP PROTEIN | | Authors: | Longenecker, K.L, Derewenda, U, Sheffield, P.J, Zheng, Y, Derewenda, Z.S. | | Deposit date: | 2000-06-26 | | Release date: | 2000-12-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the BH domain from graf and its implications for Rho GTPase recognition.
J.Biol.Chem., 275, 2000
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1CKJ
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2GBG
 | | rat DPP-IV with alkynyl cyanopyrrolidine #2 | | Descriptor: | (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4, SULFATE ION | | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | Deposit date: | 2006-03-10 | | Release date: | 2006-07-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
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2GBI
 | | rat DPP-IV with xanthine inhibitor 4 | | Descriptor: | 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | Deposit date: | 2006-03-10 | | Release date: | 2006-07-04 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
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2GBF
 | | rat dpp-IV with alkynyl cyanopyrrolidine #1 | | Descriptor: | (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | Deposit date: | 2006-03-10 | | Release date: | 2006-07-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
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2GBC
 | | Native DPP-IV (CD26) from Rat | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | Authors: | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | Deposit date: | 2006-03-10 | | Release date: | 2006-07-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
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7SIU
 | | Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 | | Descriptor: | 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 | | Authors: | Longenecker, K.L, Korepanova, A, Qiu, W. | | Deposit date: | 2021-10-14 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
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5DYO
 | | Fab43.1 complex with flourescein | | Descriptor: | 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, Fab 43.1 Heavy Chain, Fab 43.1 Light Chain, ... | | Authors: | Longenecker, K.L, Judge, R.A. | | Deposit date: | 2015-09-25 | | Release date: | 2016-01-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Three-dimensional structure, binding, and spectroscopic characteristics of the monoclonal antibody 43.1 directed to the carboxyphenyl moiety of fluorescein.
Biopolymers, 105, 2016
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6X81
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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: | 2024-10-30 | | 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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7M2F
 | | CDK2 with compound 14 inhibitor with carboxylate | | Descriptor: | 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 | | Authors: | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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4OCX
 | | Fab complex with methotrexate | | Descriptor: | Fab ADD056 Heavy Chain, Fab ADD056 Light Chain, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID | | Authors: | Longenecker, K.L, Judge, R.A, Gayda, S, Manoj, S, Saldana, S, Ruan, Q, Swift, K, Tetin, S. | | Deposit date: | 2014-01-09 | | Release date: | 2014-07-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Water channel in the binding site of a high affinity anti-methotrexate antibody.
Biochemistry, 53, 2014
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4OCY
 | | Fab for methotrexate (unbound apo) | | Descriptor: | Fab ADD058 Heavy Chain, Fab ADD058 Light Chain | | Authors: | Longenecker, K.L, Judge, R.A, Gayda, S, Manoj, S, Saldana, S, Ruan, Q, Swift, K, Tetin, S. | | Deposit date: | 2014-01-09 | | Release date: | 2014-07-02 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Water channel in the binding site of a high affinity anti-methotrexate antibody.
Biochemistry, 53, 2014
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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
 | | 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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5UPE
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