4MS5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ms5 by Molmil](/molmil-images/mine/4ms5) | Lambda-[Ru(TAP)2(dppz-11,12-(F)2)]2+ bound to CCGGATCCGG | Descriptor: | (11,12-difluorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+), BARIUM ION, DNA | Authors: | Hall, J.P, Cardin, C.J. | Deposit date: | 2013-09-18 | Release date: | 2014-10-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | The effects of disubstitution on the binding of ruthenium complexes to DNA Thesis, University of Reading, 2014
|
|
4AKI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aki by Molmil](/molmil-images/mine/4aki) | Dynein Motor Domain - LuAc derivative | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLUTATHIONE S-TRANSFERASE CLASS-MU 26 KDA ISOZYME, DYNEIN HEAVY CHAIN CYTOPLASMIC, ... | Authors: | Schmidt, H, Gleave, E.S, Carter, A.P. | Deposit date: | 2012-02-22 | Release date: | 2012-03-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Insights Into Dynein Motor Domain Function from a 3.3 Angstrom Crystal Structure Nat.Struct.Mol.Biol., 19, 2012
|
|
4MRP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mrp by Molmil](/molmil-images/mine/4mrp) | Structure of a bacterial Atm1-family ABC transporter | Descriptor: | ABC transporter related protein, GLUTATHIONE, LAURYL DIMETHYLAMINE-N-OXIDE, ... | Authors: | Lee, J.Y, Yang, J.G, Zhitnitsky, D, Lewinson, O, Rees, D.C. | Deposit date: | 2013-09-17 | Release date: | 2014-03-19 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for heavy metal detoxification by an Atm1-type ABC exporter. Science, 343, 2014
|
|
4B4A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4b4a by Molmil](/molmil-images/mine/4b4a) | Structure of the TatC core of the twin arginine protein translocation system | Descriptor: | Lauryl Maltose Neopentyl Glycol, SEC-INDEPENDENT PROTEIN TRANSLOCASE PROTEIN TATC | Authors: | Rollauer, S.E, Tarry, M.J, Jaaskelainen, M, Graham, J.E, Jaeger, F, Krehenbrink, M, Roversi, P, McDowell, M.A, Stansfeld, P.J, Johnson, S, Liu, S.M, Lukey, M.J, Marcoux, J, Robinson, C.V, Sansom, M.S, Palmer, T, Hogbom, M, Berks, B.C, Lea, S.M. | Deposit date: | 2012-07-30 | Release date: | 2012-12-05 | Last modified: | 2012-12-19 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structure of the Tatc Core of the Twin-Arginine Protein Transport System. Nature, 49, 2012
|
|
5TQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tqf by Molmil](/molmil-images/mine/5tqf) | Factor VIIa in complex with the inhibitor (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione | Descriptor: | (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-10-24 | Release date: | 2017-02-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017
|
|
4MZL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mzl by Molmil](/molmil-images/mine/4mzl) | Crystal Structure of MTIP from Plasmodium falciparum in complex with HBS myoA, a hydrogen bond surrogate myoA helix mimetic | Descriptor: | Myosin A tail domain interacting protein, hydrogen bond surrogate (HBS) myoA helix mimetic | Authors: | Douse, C.H, Garnett, J.A, Maas, S.J, Cota, E, Tate, E.W. | Deposit date: | 2013-09-30 | Release date: | 2013-11-06 | Last modified: | 2023-06-07 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal Structures of Stapled and Hydrogen Bond Surrogate Peptides Targeting a Fully Buried Protein-Helix Interaction. Acs Chem.Biol., 8, 2014
|
|
4APS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aps by Molmil](/molmil-images/mine/4aps) | Crystal structure of a POT family peptide transporter in an inward open conformation. | Descriptor: | CADMIUM ION, DI-OR TRIPEPTIDE H+ SYMPORTER | Authors: | Solcan, N, Kwok, J, Fowler, P.W, Cameron, A.D, Drew, D, Iwata, S, Newstead, S. | Deposit date: | 2012-04-05 | Release date: | 2012-06-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Alternating Access Mechanism in the Pot Family of Oligopeptide Transporters. Embo J., 31, 2012
|
|
5USY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5usy by Molmil](/molmil-images/mine/5usy) | JAK2 JH1 in complex with JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, GLYCEROL, SULFATE ION, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
|
|
4MRV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mrv by Molmil](/molmil-images/mine/4mrv) | Structure of a bacterial Atm1-family ABC transporter | Descriptor: | ABC transporter related protein, LAURYL DIMETHYLAMINE-N-OXIDE, PHOSPHATE ION, ... | Authors: | Lee, J.Y, Yang, J.G, Zhitnitsky, D, Lewinson, O, Rees, D.C. | Deposit date: | 2013-09-17 | Release date: | 2014-03-19 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for heavy metal detoxification by an Atm1-type ABC exporter. Science, 343, 2014
|
|
4AF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4af3 by Molmil](/molmil-images/mine/4af3) | Human Aurora B Kinase in complex with INCENP and VX-680 | Descriptor: | AURORA KINASE B, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, INNER CENTROMERE PROTEIN | Authors: | Elkins, J.M, Vollmar, M, Wang, J, Picaud, S, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Knapp, S. | Deposit date: | 2012-01-16 | Release date: | 2012-04-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Crystal Structure of Human Aurora B in Complex with Incenp and Vx-680. J.Med.Chem., 55, 2012
|
|
4AMF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4amf by Molmil](/molmil-images/mine/4amf) | Pseudomonas fluorescens PhoX in complex with the substrate analogue AppCp | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yong, S.C, Roversi, P, Lillington, J.E.D, Zeldin, O.B, Garman, E.F, Lea, S.M, Berks, B.C. | Deposit date: | 2012-03-09 | Release date: | 2013-03-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A Complex Iron-Calcium Cofactor Catalyzing Phosphotransfer Chemistry Science, 345, 2014
|
|
4AKG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4akg by Molmil](/molmil-images/mine/4akg) | Dynein Motor Domain - ATP complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, GLUTATHIONE S-TRANSFERASE CLASS-MU 26 KDA ISOZYME, ... | Authors: | Schmidt, H, Gleave, E.S, Carter, A.P. | Deposit date: | 2012-02-22 | Release date: | 2012-03-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Insights Into Dynein Motor Domain Function from a 3.3 Angstrom Crystal Structure Nat.Struct.Mol.Biol., 19, 2012
|
|
5V84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v84 by Molmil](/molmil-images/mine/5v84) | CECR2 in complex with Cpd6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide) | Descriptor: | Cat eye syndrome critical region protein 2, N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide, SULFATE ION | Authors: | Murray, J.M, Kiefer, J.R, Jayaran, H, Bellon, S, Boy, F. | Deposit date: | 2017-03-21 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | GNE-886: A Potent and Selective Inhibitor of the Cat Eye Syndrome Chromosome Region Candidate 2 Bromodomain (CECR2). ACS Med Chem Lett, 8, 2017
|
|
5UT0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ut0 by Molmil](/molmil-images/mine/5ut0) | JAK2 JH2 in complex with AT9283 | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
|
|
5UT5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ut5 by Molmil](/molmil-images/mine/5ut5) | JAK2 JH2 in complex with GLPG0634 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett, 8, 2017
|
|
4AOT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aot by Molmil](/molmil-images/mine/4aot) | Crystal Structure of Human Serine Threonine Kinase-10 (LOK) Bound to GW830263A | Descriptor: | 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea, CHLORIDE ION, Serine/threonine-protein kinase 10 | Authors: | Elkins, J.M, Salah, E, Szklarz, M, Canning, P, von Delft, F, Yue, W, Liu, Y, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2012-03-29 | Release date: | 2012-04-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal Structure of Human Serine Threonine Kinase-10 (Lok) Bound to Gw830263A To be Published
|
|
4MX2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mx2 by Molmil](/molmil-images/mine/4mx2) | Crystal Structure of adenylosuccinate lyase from Leishmania donovani | Descriptor: | ADENOSINE MONOPHOSPHATE, Adenylosuccinate lyase, GLYCEROL, ... | Authors: | Wernimont, A.K, Loppnau, P, Dong, A, Krojer, T, Bradley, A, Bushell, S, von Delft, F, Robinson, D, Gilbert, I, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Mottaghi, K, Structural Genomics Consortium (SGC) | Deposit date: | 2013-09-25 | Release date: | 2014-04-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of adenylosuccinate lyase from Leishmania donovani To be Published
|
|
4MZJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mzj by Molmil](/molmil-images/mine/4mzj) | Crystal Structure of MTIP from Plasmodium falciparum in complex with pGly[801,805], a stapled myoA tail peptide | Descriptor: | Myosin A tail domain interacting protein, Myosin-A | Authors: | Douse, C.H, Garnett, J.A, Maas, S.J, Cota, E, Tate, E.W. | Deposit date: | 2013-09-30 | Release date: | 2013-11-06 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.474 Å) | Cite: | Crystal Structures of Stapled and Hydrogen Bond Surrogate Peptides Targeting a Fully Buried Protein-Helix Interaction. Acs Chem.Biol., 8, 2014
|
|
3ZK7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zk7 by Molmil](/molmil-images/mine/3zk7) | CRYSTAL STRUCTURE OF PNEUMOCOCCAL SURFACE ANTIGEN PSAA IN THE METAL-FREE, OPEN STATE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN | Authors: | Counago, R.M, Ween, M.P, Bajaj, M, Zuegg, J, Cooper, M.A, McEwan, A.G, Paton, J.C, Kobe, B, McDevitt, C.A. | Deposit date: | 2013-01-22 | Release date: | 2013-11-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Imperfect coordination chemistry facilitates metal ion release in the Psa permease. Nat. Chem. Biol., 10, 2014
|
|
3ZKU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zku by Molmil](/molmil-images/mine/3zku) | Isopenicillin N synthase with substrate analogue AhCV | Descriptor: | FE (III) ION, ISOPENICILLIN N SYNTHASE, N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine | Authors: | Daruzzaman, A, Clifton, I.J, Rutledge, P.J. | Deposit date: | 2013-01-24 | Release date: | 2013-02-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Interaction of Isopenicillin N Synthase with Homologated Substrate Analogues Delta-(L-Alpha-Aminoadipoyl)-L-Homocysteinyl-D-Xaa Characterised by Protein Crystallography. Chembiochem, 14, 2013
|
|
3ZG1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zg1 by Molmil](/molmil-images/mine/3zg1) | NI-BOUND FORM OF M123A MUTANT OF CUPRIAVIDUS METALLIDURANS CH34 CNRXS | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Girard, E, Coves, J. | Deposit date: | 2012-12-13 | Release date: | 2013-10-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Metal Sensing and Signal Transduction by Cnrx from Cupriavidus Metallidurans Ch34: Role of the Only Methionine Assessed by a Functional, Spectroscopic, and Theoretical Study Metallomics, 6, 2014
|
|
3ZON
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zon by Molmil](/molmil-images/mine/3zon) | Human TYK2 pseudokinase domain bound to a kinase inhibitor | Descriptor: | 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE, NON-RECEPTOR TYROSINE-PROTEIN KINASE TYK2 | Authors: | Elkins, J.M, Wang, J, Krojer, T, Savitsky, P, Chalk, R, Daga, N, Salah, E, Berridge, G, Picaud, S, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | Deposit date: | 2013-02-22 | Release date: | 2013-04-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Human Tyk2 Pseudokinase Domain Bound to a Kinase Inhibitor To be Published
|
|
3ZOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zou by Molmil](/molmil-images/mine/3zou) | Native structure of Farnesyl Pyrophosphate Synthase from Pseudomonas aeruginosa PA01, with bound fragment SPB02696, and substrate geranyl pyrophosphate. | Descriptor: | 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid, DIMETHYL SULFOXIDE, FARNESYL PYROPHOSPHATE SYNTHASE, ... | Authors: | Schmidberger, J.W, Schnell, R, Schneider, G. | Deposit date: | 2013-02-25 | Release date: | 2014-03-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Characterization of Substrate and Inhibitor Binding to Farnesyl Pyrophosphate Synthase from Pseudomonas Aeruginosa Acta Crystallogr.,Sect.D, 71, 2015
|
|
4AWU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4awu by Molmil](/molmil-images/mine/4awu) | |
4P0K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4p0k by Molmil](/molmil-images/mine/4p0k) | |