1CWJ
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![BU of 1cwj by Molmil](/molmil-images/mine/1cwj) | HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL 3-S-METHYL-SARCOSINE CYCLOSPORIN | Descriptor: | CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | Authors: | Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D. | Deposit date: | 1998-05-25 | Release date: | 1998-08-26 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A. J.Mol.Biol., 283, 1998
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1CWK
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![BU of 1cwk by Molmil](/molmil-images/mine/1cwk) | HUMAN CYCLOPHILIN A COMPLEXED WITH 1-(6,7-DIHYDRO)MEBMT 2-VAL 3-D-(2-S-METHYL)SARCOSINE CYCLOSPORIN | Descriptor: | CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | Authors: | Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D. | Deposit date: | 1998-05-26 | Release date: | 1998-07-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A. J.Mol.Biol., 283, 1998
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1CWF
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![BU of 1cwf by Molmil](/molmil-images/mine/1cwf) | HUMAN CYCLOPHILIN A COMPLEXED WITH 2-VAL CYCLOSPORIN | Descriptor: | CYCLOSPORIN D, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A | Authors: | Mikol, V, Kallen, J, Taylor, P, Walkinshaw, M.D. | Deposit date: | 1998-04-30 | Release date: | 1998-07-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | X-Ray Structures and Analysis of 11 Cyclosporin Derivatives Complexed with Cyclophilin A. J.Mol.Biol., 283, 1998
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1SP3
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![BU of 1sp3 by Molmil](/molmil-images/mine/1sp3) | Crystal structure of octaheme cytochrome c from Shewanella oneidensis | Descriptor: | HEME C, THIOCYANATE ION, cytochrome c, ... | Authors: | Mowat, C.G, Rothery, E, Miles, C.S, McIver, L, Doherty, M.K, Drewette, K, Taylor, P, Walkinshaw, M.D, Chapman, S.K, Reid, G.A. | Deposit date: | 2004-03-16 | Release date: | 2004-09-21 | Last modified: | 2021-03-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Octaheme tetrathionate reductase is a respiratory enzyme with novel heme ligation. Nat.Struct.Mol.Biol., 11, 2004
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1D7I
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![BU of 1d7i by Molmil](/molmil-images/mine/1d7i) | FKBP COMPLEXED WITH METHYL METHYLSULFINYLMETHYL SULFIDE (DSS) | Descriptor: | AMMONIUM ION, METHYL METHYLSULFINYLMETHYL SULFIDE, PROTEIN (FK506-BINDING PROTEIN), ... | Authors: | Burkhard, P, Taylor, P, Walkinshaw, M.D. | Deposit date: | 1999-10-18 | Release date: | 1999-10-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | X-ray structures of small ligand-FKBP complexes provide an estimate for hydrophobic interaction energies. J.Mol.Biol., 295, 2000
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1PXI
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![BU of 1pxi by Molmil](/molmil-images/mine/1pxi) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-Dichloro-thiophen-3-yl)-pyrimidin-2-ylamine | Descriptor: | 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE, Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-07-04 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop Structure, 11, 2003
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1PW2
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![BU of 1pw2 by Molmil](/molmil-images/mine/1pw2) | APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2 | Descriptor: | Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-06-30 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the
activation loop. Structure, 11, 2003
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1VYJ
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![BU of 1vyj by Molmil](/molmil-images/mine/1vyj) | Structural and biochemical studies of human PCNA complexes provide the basis for association with CDK/cyclin and rationale for inhibitor design | Descriptor: | PROLIFERATING CELL NUCLEAR ANTIGEN, SMALL PEPTIDE SAVLQKKITDYFHPKK | Authors: | Kontopidis, G, Wu, S, Zheleva, D, Taylor, P, Mcinnes, C, Lane, D, Fischer, P, Walkinshaw, M.D. | Deposit date: | 2004-04-30 | Release date: | 2005-01-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural and Biochemical Studies of Human Proliferating Cell Nuclear Antigen Complexes Provide a Rationale for Cyclin Association and Inhibitor Design Proc.Natl.Acad.Sci.USA, 102, 2005
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1P0V
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![BU of 1p0v by Molmil](/molmil-images/mine/1p0v) | F393A mutant heme domain of flavocytochrome P450 BM3 | Descriptor: | Bifunctional P-450:NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ost, T.W.B, Clark, J, Miles, C.S, Walkinshaw, M.D, Reid, G.A, Chapman, S.K, Daff, S, Mowat, C.G. | Deposit date: | 2003-04-11 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Oxygen Activation and Electron Transfer in Flavocytochrome P450 BM3 J.Am.Chem.Soc., 125, 2003
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1P0W
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![BU of 1p0w by Molmil](/molmil-images/mine/1p0w) | F393W mutant heme domain of flavocytochrome P450 BM3 | Descriptor: | Bifunctional P-450:NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ost, T.W.B, Clark, J, Miles, C.S, Walkinshaw, M.D, Reid, G.A, Chapman, S.K, Daff, S, Mowat, C.G. | Deposit date: | 2003-04-11 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Oxygen Activation and Electron Transfer in Flavocytochrome P450 BM3 J.Am.Chem.Soc., 125, 2003
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5WSA
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![BU of 5wsa by Molmil](/molmil-images/mine/5wsa) | Pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate and allosteric activator Glucose 6-Phosphate | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, OXALATE ION, ... | Authors: | Zhong, W, Cai, Q, El Sahili, A, Lescar, J, Dedon, P.C. | Deposit date: | 2016-12-06 | Release date: | 2017-11-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun, 8, 2017
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5WSC
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![BU of 5wsc by Molmil](/molmil-images/mine/5wsc) | Crystal of pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, soaked with allosteric activators AMP and Glucose 6-Phosphate | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, ... | Authors: | Zhong, W, Cai, Q, El Sahili, A, Lescar, J, Dedon, P.C. | Deposit date: | 2016-12-06 | Release date: | 2017-11-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun, 8, 2017
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5WS9
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![BU of 5ws9 by Molmil](/molmil-images/mine/5ws9) | Pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, ATP and allosteric activator AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Zhong, W, Cai, Q, El Sahili, A, Lescar, J, Dedon, P.C. | Deposit date: | 2016-12-06 | Release date: | 2017-11-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis. Nat Commun, 8, 2017
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6ITO
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![BU of 6ito by Molmil](/molmil-images/mine/6ito) | Crystal structure of pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, AMP and inhibitor Ribose 5-Phosphate | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, OXALATE ION, ... | Authors: | Zhong, W, Cai, Q, El Sahili, A, Mu, Y, Lescar, J, Dedon, P.C. | Deposit date: | 2018-11-24 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Pyruvate Kinase Regulates the Pentose-Phosphate Pathway in Response to Hypoxia in Mycobacterium tuberculosis. J.Mol.Biol., 431, 2019
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5NOW
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![BU of 5now by Molmil](/molmil-images/mine/5now) | Structure of cyclophilin A in complex with pyridine-3,4-diamine | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, pyridine-3,4-diamine | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOV
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![BU of 5nov by Molmil](/molmil-images/mine/5nov) | Structure of cyclophilin A in complex with hexahydropyrimidine-2-thione | Descriptor: | 1,3-diazinane-2-thione, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOQ
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![BU of 5noq by Molmil](/molmil-images/mine/5noq) | Structure of cyclophilin A in complex with 3-chloropyridin-2-amine | Descriptor: | 3-chloranylpyridin-2-amine, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOU
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![BU of 5nou by Molmil](/molmil-images/mine/5nou) | Structure of cyclophilin A in complex with hexahydropyrimidin-2-one | Descriptor: | 1,3-diazinan-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOS
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![BU of 5nos by Molmil](/molmil-images/mine/5nos) | Structure of cyclophilin A in complex with 3-amino-1H-pyridin-2-one | Descriptor: | 5-azanyl-3~{H}-pyridin-6-one, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOR
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![BU of 5nor by Molmil](/molmil-images/mine/5nor) | Structure of cyclophilin A in complex with 3-methylpyridin-2-amine | Descriptor: | 3-methylpyridin-2-amine, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOY
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![BU of 5noy by Molmil](/molmil-images/mine/5noy) | Structure of cyclophilin A in complex with 3,4-diaminobenzamide | Descriptor: | 3,4-bis(azanyl)benzamide, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOZ
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![BU of 5noz by Molmil](/molmil-images/mine/5noz) | Structure of cyclophilin A in complex with 3,4-diaminobenzohydrazide | Descriptor: | 3,4-bis(azanyl)benzohydrazide, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOT
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![BU of 5not by Molmil](/molmil-images/mine/5not) | Structure of cyclophilin A in complex with 4-chloropyrimidin-5-amine | Descriptor: | 4-chloranylpyrimidin-5-amine, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOX
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![BU of 5nox by Molmil](/molmil-images/mine/5nox) | Structure of cyclophilin A in complex with 2-chloropyridin-3-amine | Descriptor: | 2-chloranylpyridin-3-amine, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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6SU2
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![BU of 6su2 by Molmil](/molmil-images/mine/6su2) | |