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4CXR
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BU of 4cxr by Molmil
Mycobaterium tuberculosis transaminase BioA complexed with 1-(1,3- benzothiazol-2-yl)methanamine
Descriptor: 1,2-ETHANEDIOL, 1-(1,3-benzothiazol-2-yl)methanamine, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, ...
Authors:Dai, R, Geders, T.W, Finzel, B.C.
Deposit date:2014-04-08
Release date:2014-04-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
4CXQ
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BU of 4cxq by Molmil
Mycobaterium tuberculosis transaminase BioA complexed with substrate KAPA
Descriptor: 1,2-ETHANEDIOL, 7-KETO-8-AMINOPELARGONIC ACID, ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE, ...
Authors:Dai, R, Wilson, D.J, Geders, T.W, Aldrich, C.C, Finzel, B.C.
Deposit date:2014-04-08
Release date:2014-04-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
7RN8
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BU of 7rn8 by Molmil
Crystal structure of caspase-3 with inhibitor Ac-VD(Orn)VD-CHO
Descriptor: Ac-VD(Orn)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-01-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
1RSM
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BU of 1rsm by Molmil
THE 2-ANGSTROMS RESOLUTION STRUCTURE OF A THERMOSTABLE RIBONUCLEASE A CHEMICALLY CROSS-LINKED BETWEEN LYSINE RESIDUES 7 AND 41
Descriptor: DINITROPHENYLENE, RIBONUCLEASE A
Authors:Weber, P.C, Sheriff, S, Ohlendorf, D.H, Finzel, B.C, Salemme, F.R.
Deposit date:1985-08-27
Release date:1986-01-21
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:The 2-A resolution structure of a thermostable ribonuclease A chemically cross-linked between lysine residues 7 and 41.
Proc.Natl.Acad.Sci.USA, 82, 1985
7RND
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BU of 7rnd by Molmil
Crystal structure of caspase-3 with inhibitor Ac-VDPVD-CHO
Descriptor: Ac-VDPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-01-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
7RNE
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BU of 7rne by Molmil
Crystal structure of caspase-3 with inhibitor Ac-YKPVD-CHO
Descriptor: Ac-YKPVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-01-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
7RM9
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BU of 7rm9 by Molmil
Human Malate Dehydrogenase I (MDHI)
Descriptor: MALONATE ION, Malate dehydrogenase, cytoplasmic
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-27
Release date:2022-01-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Characterization of the Human Cytosolic Malate Dehydrogenase I.
Acs Omega, 7, 2022
7RN7
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BU of 7rn7 by Molmil
Crystal structure of caspase-3 with inhibitor Ac-VD(Aly)VD-CHO
Descriptor: Ac-VD(Aly)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-01-05
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
7RNB
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BU of 7rnb by Molmil
Crystal structure of caspase-3 with inhibitor Ac-VDRVD-CHO
Descriptor: Ac-VDRVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-01-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
7RN9
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BU of 7rn9 by Molmil
Crystal structure of caspase-3 with inhibitor Ac-VDFVD-CHO
Descriptor: Ac-VDFVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-01-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
7RNF
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BU of 7rnf by Molmil
Crystal structure of caspase-3 with inhibitor Ac-VDKVD-CHO
Descriptor: Ac-VDKVD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-01-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314.
Acs Pharmacol Transl Sci, 5, 2022
7RNA
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BU of 7rna by Molmil
Crystal structure of caspase-3 with inhibitor Ac-ITV(Dab)D-CHO
Descriptor: Ac-ITV(Dab)D-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-06-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis.
Arch Pharm, 355, 2022
7RNG
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BU of 7rng by Molmil
Crystal structure of caspase-3 with inhibitor Ac-ITAKD-CHO
Descriptor: Ac-ITAKD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17
Authors:McCue, W, Finzel, B.C.
Deposit date:2021-07-29
Release date:2022-06-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Characterization of caspase-2 inhibitors based on specific sites of caspase-2-mediated proteolysis.
Arch Pharm, 355, 2022
5KGT
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BU of 5kgt by Molmil
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone
Descriptor: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE
Authors:Maize, K.M, Divakaran, A, Aldrich, C.C, Finzel, B.C.
Deposit date:2016-06-13
Release date:2017-06-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.
J. Med. Chem., 60, 2017
5KGS
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BU of 5kgs by Molmil
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
Descriptor: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Maize, K.M, Aldrich, C.C, Finzel, B.C.
Deposit date:2016-06-13
Release date:2017-06-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.
J. Med. Chem., 60, 2017
5KM4
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BU of 5km4 by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1)-5-Iodo-UMP complex
Descriptor: 5-IODOURIDINE-5'-MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KLZ
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BU of 5klz by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) AMP catalytic product complex
Descriptor: 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KM5
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BU of 5km5 by Molmil
Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) triciribine 5'-monoposphate catalytic product complex
Descriptor: 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine, CHLORIDE ION, Histidine triad nucleotide-binding protein 2, ...
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KM9
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BU of 5km9 by Molmil
Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) adenosine complex
Descriptor: ADENOSINE, CHLORIDE ION, GLYCEROL, ...
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KM3
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BU of 5km3 by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) UMP catalytic product complex
Descriptor: GLYCEROL, Histidine triad nucleotide-binding protein 1, URIDINE-5'-MONOPHOSPHATE
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KM1
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BU of 5km1 by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) GMP catalytic product complex
Descriptor: 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KMA
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BU of 5kma by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Trp phosphoramidate substrate complex
Descriptor: CHLORIDE ION, Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KM6
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BU of 5km6 by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Ara-A nucleoside phosphoramidate substrate complex
Descriptor: Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KMB
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BU of 5kmb by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Trp phosphoramidate substrate complex
Descriptor: CHLORIDE ION, Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
5KLY
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BU of 5kly by Molmil
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant adenosine nucleoside phosphoramidate substrate complex
Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Histidine triad nucleotide-binding protein 1, ...
Authors:Maize, K.M, Finzel, B.C.
Deposit date:2016-06-26
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017

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