1MUE
 
 | | Thrombin-Hirugen-L405,426 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
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3LQA
 | | Crystal structure of clade C gp120 in complex with sCD4 and 21c Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, Heavy chain of anti HIV Fab from human 21c antibody, ... | | Authors: | Diskin, R, Marcovecchio, P.M, Bjorkman, P.J. | | Deposit date: | 2010-02-08 | | Release date: | 2010-04-07 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure of a clade C HIV-1 gp120 bound to CD4 and CD4-induced antibody reveals anti-CD4 polyreactivity.
Nat.Struct.Mol.Biol., 17, 2010
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9C7U
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5JUC
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate (UDP) and glucosyl-3-phosphoglycerate (GPG) - GpgS*GPG*UDP*Mn2+_2 | | Descriptor: | (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid, 1,2-ETHANEDIOL, Glucosyl-3-phosphoglycerate synthase, ... | | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | | Deposit date: | 2016-05-10 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS.
Structure, 25, 2017
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1HYN
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1WTO
 | | Hyperthermophile chromosomal protein SAC7D double mutant V26F/M29F in complex with DNA GCGATCGC | | Descriptor: | 5'-D(*GP*CP*GP*AP*TP*CP*GP*C)-3', DNA-binding proteins 7a/7b/7d | | Authors: | Chen, C.-Y, Ko, T.-P, Lin, T.-W, Chou, C.-C, Chen, C.-J, Wang, A.H.-J. | | Deposit date: | 2004-11-29 | | Release date: | 2005-02-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Probing the DNA kink structure induced by the hyperthermophilic chromosomal protein Sac7d
NUCLEIC ACIDS RES., 33, 2005
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3PQ2
 | | Structure of I274C variant of E. coli KatE[] - Images 1-6 | | Descriptor: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S, ... | | Authors: | Loewen, P.C, Jha, V, Louis, S, Chelikani, P, Carpena, X, Fita, I. | | Deposit date: | 2010-11-25 | | Release date: | 2010-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Modulation of heme orientation and binding by a single residue in catalase HPII of Escherichia coli.
Biochemistry, 50, 2011
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2LSQ
 | | Analog of the fragment 197-221 of beta-1 adrenoreceptor | | Descriptor: | ANALOG OF THE FRAGMENT 197-221 OF BETA-1 ADRENORECEPTOR | | Authors: | Bushuev, V.N, Zykov, K.A, Bespalova, Z.D, Bibilashvili, R.S, Efremov, E.E, Golitsyn, S.P, Kaznacheeva, L.I, Kuzhetsova, T.V, Levashov, P.S, Masenko, V.P, Mironova, N.A, Molokoedov, F.S, Rutkevich, P.N, Rvacheva, A.V, Sharf, T.V, Sidorova, M.V, Vlasik, T.N, Yanushevskaya, E.V. | | Deposit date: | 2012-05-04 | | Release date: | 2013-05-08 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Analog of the fragment 197-221 of 1-adrenoreceptor
To be Published
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4ZA0
 | | Structure of Human Enolase 2 in complex with Phosphonoacetohydroxamate | | Descriptor: | Gamma-enolase, MAGNESIUM ION, PHOSPHONOACETOHYDROXAMIC ACID | | Authors: | Leonard, P.G, Maxwell, D, Czako, B, Muller, F.L. | | Deposit date: | 2015-04-13 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | SF2312 is a natural phosphonate inhibitor of enolase.
Nat.Chem.Biol., 12, 2016
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7D6C
 | | Crystal structure of CcmM N-terminal domain in complex with CcmN | | Descriptor: | Carbon dioxide concentrating mechanism protein CcmM, Carboxysome assembly protein CcmN | | Authors: | Sun, H, Cui, N, Han, S.J, Chen, Z.P, Xia, L.Y, Chen, Y, Jiang, Y.L, Zhou, C.Z. | | Deposit date: | 2020-09-30 | | Release date: | 2021-08-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Complex structure reveals CcmM and CcmN form a heterotrimeric adaptor in beta-carboxysome.
Protein Sci., 30, 2021
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6XWT
 | | drosophila melanogaster CENP-A/H4 bound to N-terminal CAL1 fragment | | Descriptor: | Chromosome alignment defect 1, Histone H3-like centromeric protein cid, Histone H4 | | Authors: | Jeyaprakash, A.A, Medina-Pritchard, B, Lazou, V, Zou, J, Byron, O, Abad, M.A, Rappsilber, J, Heun, P. | | Deposit date: | 2020-01-24 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.47 Å) | | Cite: | Structural basis for centromere maintenance by Drosophila CENP-A chaperone CAL1.
Embo J., 39, 2020
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5JY5
 | | Crystal structure of Thioredoxin 1 from Cryptococcus neoformans at 1.8 Angstroms resolution | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, SULFATE ION, ... | | Authors: | Bravo-Chaucanes, C.P, Abadio, A.K.R, Kioshima, E.S, Felipe, M.S.S, Barbosa, J.A.R.G. | | Deposit date: | 2016-05-13 | | Release date: | 2017-06-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of Thioredoxin 1 from Cryptococcus neoformans at 1.8 Angstroms resolution
To Be Published
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1HZ3
 | | ALZHEIMER'S DISEASE AMYLOID-BETA PEPTIDE (RESIDUES 10-35) | | Descriptor: | A-BETA AMYLOID | | Authors: | Zhang, S, Iwata, K, Lachenmann, M.J, Peng, J.W, Li, S, Stimson, E.R, Lu, Y, Felix, A.M, Maggio, J.E, Lee, J.P. | | Deposit date: | 2001-01-23 | | Release date: | 2001-01-31 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The Alzheimer's peptide a beta adopts a collapsed coil structure in water.
J.Struct.Biol., 130, 2000
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5JO7
 | | Henbane premnaspirodiene synthase (HPS), also known as Henbane vetispiradiene synthase (HVS) from Hyoscyamus muticus | | Descriptor: | Vetispiradiene synthase 1 | | Authors: | Koo, H.J, Xu, Y, Louie, G.V, Bowman, M, Noel, J.P. | | Deposit date: | 2016-05-02 | | Release date: | 2017-05-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Functional study of terpene synthase from 512 mutant library of henbane premnaspirodiene synthase reveals protein residue interactions
To Be Published
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1MVN
 | | PPC decarboxylase mutant C175S complexed with pantothenoylaminoethenethiol | | Descriptor: | 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE, FLAVIN MONONUCLEOTIDE, PPC decarboxylase AtHAL3a | | Authors: | Steinbacher, S, Hernandez-Acosta, P, Bieseler, B, Blaesse, M, Huber, R, Culianez-Macia, F.A, Kupke, T. | | Deposit date: | 2002-09-26 | | Release date: | 2003-03-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate
J.Mol.Biol., 327, 2003
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2LBK
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2YGX
 | | Structure of the mixed-function P450 MycG in P21 space group | | Descriptor: | GLYCEROL, P-450-LIKE PROTEIN, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Li, S, Kells, P.M, Rutaganira, F.U, Sherman, D.H, Podust, L.M. | | Deposit date: | 2011-04-22 | | Release date: | 2012-02-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
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5K3F
 | | Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - His280Asn/Fluoroacetate - Cocrystallized - Single Protomer Reacted with Ligand | | Descriptor: | CHLORIDE ION, Fluoroacetate dehalogenase | | Authors: | Mehrabi, P, Kim, T.H, Prosser, S.R, Pai, E.F. | | Deposit date: | 2016-05-19 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | The role of dimer asymmetry and protomer dynamics in enzyme catalysis.
Science, 355, 2017
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4WB4
 | | wt SA11 NSP4_CCD | | Descriptor: | CALCIUM ION, Non-structural glycoprotein NSP4 | | Authors: | Viskovska, M, Sastri, N.P, Hyser, J.M, Tanner, M.R, Horton, L.B, Sankaran, B, Prasad, B.V.V, Estes, M.K. | | Deposit date: | 2014-09-02 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structural Plasticity of the Coiled-Coil Domain of Rotavirus NSP4.
J.Virol., 88, 2014
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1NFW
 | | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR209685 | | Descriptor: | 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE, CALCIUM ION, COAGULATION FACTOR XA, ... | | Authors: | Maignan, S, Guilloteau, J.P. | | Deposit date: | 2002-12-16 | | Release date: | 2003-02-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular structures of human Factor Xa complexed with ketopiperazine inhibitors:
preference for a neutral group in the S1 pocket.
J.Med.Chem., 46, 2003
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3LEX
 | | 2F5 Epitope scaffold elicited anti-HIV-1 monoclonal antibody 11F10 in complex with HIV-1 GP41 | | Descriptor: | 11f10 Antibody Heavy Chain, 11f10 Antibody Light Chain, Envelope glycoprotein gp41 | | Authors: | Ofek, G, Guenaga, F.J, Schief, W.R, Skinner, J, Baker, D, Wyatt, R, Kwong, P.D. | | Deposit date: | 2010-01-15 | | Release date: | 2010-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Elicitation of structure-specific antibodies by epitope scaffolds.
Proc.Natl.Acad.Sci.USA, 107, 2010
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7DC3
 | | Crystal structure of the MyRF ICA domain | | Descriptor: | Isoform 2 of Myelin regulatory factor | | Authors: | Shi, N, Wu, P, Zhen, X.K, Li, B.W. | | Deposit date: | 2020-10-23 | | Release date: | 2021-08-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the MyRF ICA domain with its upstream beta-helical stalk reveals the molecular mechanisms underlying its trimerization and self-cleavage.
Int J Biol Sci, 17, 2021
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4B74
 | | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | | Descriptor: | (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | | Deposit date: | 2012-08-16 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function
Nat.Chem.Biol., 8, 2012
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4WDR
 | | Crystal structure of haloalkane dehalogenase LinB 140A+143L+177W+211L mutant (LinB86) from Sphingobium japonicum UT26 | | Descriptor: | CALCIUM ION, CHLORIDE ION, Haloalkane dehalogenase | | Authors: | Degtjarik, O, Rezacova, P, Iermak, I, Chaloupkova, R, Damborsky, J, Kuta-Smatanova, I. | | Deposit date: | 2014-09-09 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of haloalkane dehalogenase LinB mutant (L177W) from Sphingobium japonicum UT26
Acs Catalysis, 2016
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3LGN
 | | Crystal structure of IsdI in complex with heme | | Descriptor: | Heme-degrading monooxygenase isdI, MAGNESIUM ION, OXYGEN MOLECULE, ... | | Authors: | Ukpabi, G.N, Murphy, M.E.P. | | Deposit date: | 2010-01-20 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The IsdG-family of haem oxygenases degrades haem to a novel chromophore
Mol.Microbiol., 75, 2010
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