5O4L
 
 | | Crystal structure of P450 CYP121 in complex with compound 6a. | | Descriptor: | 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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5NSR
 | | Cryo-EM structure of RNA polymerase-sigma54 holo enzyme with promoter DNA closed complex | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Glyde, R, Ye, F.Z, Darbari, V.C, Zhang, N, Buck, M, Zhang, X.D. | | Deposit date: | 2017-04-26 | | Release date: | 2017-06-28 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structures of RNA Polymerase Closed and Intermediate Complexes Reveal Mechanisms of DNA Opening and Transcription Initiation.
Mol. Cell, 67, 2017
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4U2T
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4U2L
 | | Dithionite reduced cholesterol in complex with sulfite | | Descriptor: | (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID, Cholesterol oxidase, SULFATE ION | | Authors: | Golden, E.A, Vrielink, A. | | Deposit date: | 2014-07-17 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.337 Å) | | Cite: | High-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilization.
Acta Crystallogr.,Sect.D, 70, 2014
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6TWA
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-12 | | Release date: | 2020-02-19 | | Last modified: | 2020-04-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6A7A
 | | AKR1C1 complexed with new inhibitor with novel scaffold | | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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6TW0
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6TWF
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-13 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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3IW2
 | | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with econazole | | Descriptor: | 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection.
J.Biol.Chem., 284, 2009
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6TVX
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state | | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | | Authors: | Pippel, J, Strater, N. | | Deposit date: | 2020-01-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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3IVY
 | | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125, p212121 crystal form | | Descriptor: | Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.352 Å) | | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection.
J.Biol.Chem., 284, 2009
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6TVE
 | | Unliganded human CD73 (5'-nucleotidase) in the open state | | Descriptor: | 5'-nucleotidase, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Scaletti, E, Strater, N. | | Deposit date: | 2020-01-09 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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6UPG
 | | Crystal structure of Mycobacterium tuberculosis CYP121 in complex with cYF-4-OMe | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Nguyen, R.C.D, Yang, Y, Liu, A. | | Deposit date: | 2019-10-17 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.393 Å) | | Cite: | Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121
Acs Catalysis, 10, 2020
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6UPI
 | | Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe | | Descriptor: | (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Nguyen, R.C.D, Yang, Y, Liu, A. | | Deposit date: | 2019-10-17 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.808 Å) | | Cite: | Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121
Acs Catalysis, 10, 2020
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6B82
 | | Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex | | Descriptor: | ACETATE ION, Abiraterone, CHLORIDE ION, ... | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2017-10-05 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Inherent steroid 17 alpha ,20-lyase activity in defunct cytochrome P450 17A enzymes.
J. Biol. Chem., 293, 2018
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6BLD
 | | Mycobacterium marinum cytochrome P450 CYP268A2 in complex with pseudoionone | | Descriptor: | (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one, Cytochrome P450 268A2 Cyp268A2, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Child, S.A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2017-11-09 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Structural and functional characterisation of the cytochrome P450 enzyme CYP268A2 from
Biochem. J., 475, 2018
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3ZOT
 | | Structure of E.coli rhomboid protease GlpG in complex with monobactam L29 (data set 2) | | Descriptor: | CHLORIDE ION, RHOMBOID PROTEASE GLPG, nonyl beta-D-glucopyranoside, ... | | Authors: | Vinothkumar, K.R, Pierrat, O.A, Large, J.M, Freeman, M. | | Deposit date: | 2013-02-24 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Structure of Rhomboid Protease in Complex with Beta-Lactam Inhibitors Defines the S2' Cavity.
Structure, 21, 2013
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6TET
 | | The structure of CYP121 in complex with inhibitor L21 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-12 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49986887 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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6TEV
 | | The structure of CYP121 in complex with inhibitor L44 | | Descriptor: | 1,2-ETHANEDIOL, 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-12 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.70001268 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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6TE7
 | | The structure of CYP121 in complex with inhibitor S2 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol, Mycocyclosin synthase, ... | | Authors: | Adam, S, Koehnke, J. | | Deposit date: | 2019-11-11 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.50001824 Å) | | Cite: | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
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6TVG
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6BMC
 | | The structure of a dimeric type II DAH7PS associated with pyocyanin biosynthesis in Pseudomonas aeruginosa | | Descriptor: | CHLORIDE ION, COBALT (II) ION, PHOSPHOENOLPYRUVATE, ... | | Authors: | Sterritt, O.W, Jameson, G.B, Parker, E.J. | | Deposit date: | 2017-11-14 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and functional characterisation of the entry point to pyocyanin biosynthesis inPseudomonas aeruginosadefines a new 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase subclass.
Biosci. Rep., 38, 2018
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3IW0
 | | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125, C2221 crystal form | | Descriptor: | Cytochrome P450 CYP125, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection.
J.Biol.Chem., 284, 2009
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3IW1
 | | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with androstenedione | | Descriptor: | 4-ANDROSTENE-3-17-DIONE, Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection.
J.Biol.Chem., 284, 2009
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3LLN
 | | Comparison between the orthorhombic an tetragonal form of the heptamer sequence d(GCG(xT)GCG)/d(CGCACGC). | | Descriptor: | COBALT HEXAMMINE(III), DNA (5'-D(*CP*GP*CP*AP*CP*GP*C)-3'), DNA (5'-D(*GP*CP*GP*(XTR)P*GP*CP*G)-3') | | Authors: | Robeyns, K, Herdewijn, P, Van Meervelt, L. | | Deposit date: | 2010-01-29 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Comparison between the orthorhombic and tetragonal forms of the heptamer sequence d[GCG(xT)GCG]/d(CGCACGC)
Acta Crystallogr.,Sect.F, 66, 2010
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