8UPI
 
 | | Structure of a periplasmic peptide binding protein from Mesorhizobium sp. AP09 bound to aminoserine | | Descriptor: | 1,2-ETHANEDIOL, AMINOSERINE, CALCIUM ION, ... | | Authors: | Frkic, R.L, Smith, O.B, Rahman, M, Kaczmarski, J.A, Jackson, C.J. | | Deposit date: | 2023-10-22 | | Release date: | 2023-11-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Characterization of a Bacterial Periplasmic Solute Binding Protein That Binds l-Amino Acid Amides.
Biochemistry, 63, 2024
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1PWD
 | | Covalent acyl enzyme complex of the Streptomyces R61 DD-peptidase with cephalosporin C | | Descriptor: | (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, D-alanyl-D-alanine carboxypeptidase precursor | | Authors: | Silvaggi, N.R, Josephine, H.R, Pratt, R.F, Kelly, J.A. | | Deposit date: | 2003-07-01 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structures of complexes between the R61 DD-peptidase and peptidoglycan-mimetic beta-lactams: a non-covalent complex with a "perfect penicillin"
J.Mol.Biol., 345, 2005
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1PW1
 | | Non-Covalent Complex Of Streptomyces R61 DD-Peptidase With A Highly Specific Penicillin | | Descriptor: | (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE, D-alanyl-D-alanine carboxypeptidase, FORMYL GROUP, ... | | Authors: | Silvaggi, N.R, Josephine, H.R, Pratt, R.F, Kelly, J.A. | | Deposit date: | 2003-06-30 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structures of complexes between the R61 DD-peptidase and peptidoglycan-mimetic beta-lactams: a non-covalent complex with a "perfect penicillin"
J.Mol.Biol., 345, 2005
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1PWC
 | | penicilloyl acyl enzyme complex of the Streptomyces R61 DD-peptidase with penicillin G | | Descriptor: | D-alanyl-D-alanine carboxypeptidase, OPEN FORM - PENICILLIN G | | Authors: | Silvaggi, N.R, Josephine, H.R, Pratt, R.F, Kelly, J.A. | | Deposit date: | 2003-07-01 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal structures of complexes between the R61 DD-peptidase and peptidoglycan-mimetic beta-lactams: a non-covalent complex with a "perfect penicillin"
J.Mol.Biol., 345, 2005
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1PW8
 | | Covalent Acyl Enzyme Complex Of The R61 DD-Peptidase with A Highly Specific Cephalosporin | | Descriptor: | (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCTANE-2-CARBOXYLATE, D-alanyl-D-alanine carboxypeptidase, GLYCEROL | | Authors: | Silvaggi, N.R, Josephine, H.R, Pratt, R.F, Kelly, J.A. | | Deposit date: | 2003-07-01 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structures of complexes between the R61 DD-peptidase and peptidoglycan-mimetic beta-lactams: a non-covalent complex with a "perfect penicillin"
J.Mol.Biol., 345, 2005
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1PWG
 | | Covalent Penicilloyl Acyl Enzyme Complex Of The Streptomyces R61 DD-Peptidase With A Highly Specific Penicillin | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, D-alanyl-D-alanine carboxypeptidase | | Authors: | Silvaggi, N.R, Josephine, H.R, Pratt, R.F, Kelly, J.A. | | Deposit date: | 2003-07-01 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.074 Å) | | Cite: | Crystal structures of complexes between the R61 DD-peptidase and peptidoglycan-mimetic beta-lactams: a non-covalent complex with a "perfect penicillin"
J.Mol.Biol., 345, 2005
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1NK3
 | | VND/NK-2 HOMEODOMAIN/DNA COMPLEX, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | DNA (5'-D(*AP*CP*AP*GP*CP*CP*AP*CP*TP*TP*GP*AP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*TP*CP*AP*AP*GP*TP*GP*GP*CP*TP*GP*T)-3'), HOMEOBOX PROTEIN VND | | Authors: | Gruschus, J.M, Tsao, D.H.H, Wang, L.-H, Nirenberg, M, Ferretti, J.A. | | Deposit date: | 1998-05-06 | | Release date: | 1998-12-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Interactions of the vnd/NK-2 homeodomain with DNA by nuclear magnetic resonance spectroscopy: basis of binding specificity.
Biochemistry, 36, 1997
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1NK2
 | | VND/NK-2 HOMEODOMAIN/DNA COMPLEX, NMR, 20 STRUCTURES | | Descriptor: | DNA (5'-D(*AP*CP*AP*GP*CP*CP*AP*CP*TP*TP*GP*AP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*TP*CP*AP*AP*GP*TP*GP*GP*CP*TP*GP*T)-3'), HOMEOBOX PROTEIN VND | | Authors: | Gruschus, J.M, Tsao, D.H.H, Wang, L.-H, Nirenberg, M, Ferretti, J.A. | | Deposit date: | 1998-05-06 | | Release date: | 1999-02-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Interactions of the vnd/NK-2 homeodomain with DNA by nuclear magnetic resonance spectroscopy: basis of binding specificity.
Biochemistry, 36, 1997
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1QAS
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1QAT
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1H1Q
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU6094 | | Descriptor: | 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Davies, T.G, Noble, M.E.M, Endicott, J.A, Johnson, L.N. | | Deposit date: | 2002-07-21 | | Release date: | 2002-09-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of a Potent Purine-Based Cyclin-Dependent Kinase Inhibitor
Nat.Struct.Biol., 9, 2002
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6FFH
 | | Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Christopher, J.A, Orgovan, Z, Congreve, M, Dore, A.S, Errey, J.C, Marshall, F.H, Mason, J.S, Okrasa, K, Rucktooa, P, Serrano-Vega, M.J, Ferenczy, G.G, Keseru, G.M. | | Deposit date: | 2018-01-08 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
J.Med.Chem., 62, 2019
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6VS6
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6FCS
 | | The X-ray Structure of Lytic Transglycosylase Slt inactive mutant E503Q from Pseudomonas aeruginosa in complex with NAG-NAMpentapeptide-NAG-NAMpentapeptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside, ACETATE ION, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-21 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6VV6
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with JEB113 | | Descriptor: | 1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Dias, M.V.B, Chaves-Pacheco, S.M. | | Deposit date: | 2020-02-17 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.235 Å) | | Cite: | Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Acs Infect Dis., 6, 2020
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6FCK
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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6FCR
 | | The X-ray Structure of Lytic Transglycosylase Slt inactive mutant E503Q from Pseudomonas aeruginosa in complex with NAG-NAMtetrapeptide-NAG-anhNAMtetrapeptide | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-21 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6FBT
 | | The X-ray Structure of Lytic Transglycosylase Slt from Pseudomonas aeruginosa in complex with the reaction product NAG-anhNAMpentapeptide | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, NAG-anhNAMpentapeptide, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-19 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6FC8
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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7RUJ
 | | E. coli cysteine desulfurase SufS N99A | | Descriptor: | CHLORIDE ION, Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Dunkle, J.A, Gogar, R, Frantom, P.A. | | Deposit date: | 2021-08-17 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The beta-latch structural element of the SufS cysteine desulfurase mediates active site accessibility and SufE transpersulfurase positioning.
J.Biol.Chem., 299, 2023
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7RW3
 | | E. coli cysteine desulfurase SufS N99D | | Descriptor: | Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Dunkle, J.A, Gogar, R, Frantom, P.A. | | Deposit date: | 2021-08-19 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The beta-latch structural element of the SufS cysteine desulfurase mediates active site accessibility and SufE transpersulfurase positioning.
J.Biol.Chem., 299, 2023
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6VSB
 | | Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Wrapp, D, Wang, N, Corbett, K.S, Goldsmith, J.A, Hsieh, C, Abiona, O, Graham, B.S, McLellan, J.S. | | Deposit date: | 2020-02-10 | | Release date: | 2020-02-26 | | Last modified: | 2021-01-27 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation.
Science, 367, 2020
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6FNP
 | | Crystal structure of ECF-CbrT, a cobalamin transporter | | Descriptor: | Energy-coupling factor transporter ATP-binding protein EcfA1, Energy-coupling factor transporter ATP-binding protein EcfA2, Energy-coupling factor transporter transmembrane protein EcfT, ... | | Authors: | Santos, J.A, Rempel, S, Guskov, A, Slotboom, D.J. | | Deposit date: | 2018-02-05 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Functional and structural characterization of an ECF-type ABC transporter for vitamin B12.
Elife, 7, 2018
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7T9H
 | | HIV Integrase in complex with Compound-15 | | Descriptor: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | | Authors: | Khan, J.A, Lewis, H, Kish, K. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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7T9O
 | | HIV Integrase in complex with Compound-25 | | Descriptor: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | | Authors: | Khan, J.A, Lewis, H, Kish, K. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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