4NWL
 
 | | Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | | Authors: | Muckelbauer, J.K, Klei, H.E. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
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3OB1
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5SEF
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(c(n1)CCc2nn3c(n2)c(c(nc3C)C)C)C)N4CCCC4, micromolar IC50=0.013626 | | Descriptor: | (4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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3PUK
 | | Re-refinement of the crystal structure of Munc18-3 and Syntaxin4 N-peptide complex | | Descriptor: | Syntaxin-4 N-terminal peptide, Syntaxin-binding protein 3 | | Authors: | Hu, S.-H, Christie, M.P, Saez, N.J, Latham, C.F, Jarrott, R, Lua, L.H.L, Collins, B.M, Martin, J.L. | | Deposit date: | 2010-12-05 | | Release date: | 2011-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.054 Å) | | Cite: | Possible roles for Munc18-1 domain 3a and Syntaxin1 N-peptide and C-terminal anchor in SNARE complex formation
Proc.Natl.Acad.Sci.USA, 108, 2011
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3Q0Z
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5h-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, RNA-directed RNA polymerase, SULFATE ION | | Authors: | Sheriff, S. | | Deposit date: | 2010-12-16 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Syntheses and initial evaluation of a series of indolo-fused heterocyclic inhibitors of the polymerase enzyme (NS5B) of the hepatitis C virus.
Bioorg.Med.Chem.Lett., 21, 2011
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4FMN
 | | Structure of the C-terminal domain of the Saccharomyces cerevisiae MUTL alpha (MLH1/PMS1) heterodimer bound to a fragment of NTG2 | | Descriptor: | 1,2-ETHANEDIOL, DNA mismatch repair protein MLH1, DNA mismatch repair protein PMS1, ... | | Authors: | Gueneau, E, Legrand, P, Charbonnier, J.B. | | Deposit date: | 2012-06-18 | | Release date: | 2013-02-20 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structure of the MutL alpha C-terminal domain reveals how Mlh1 contributes to Pms1 endonuclease site.
Nat.Struct.Mol.Biol., 20, 2013
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1DW1
 | | STRUCTURE OF THE CYANIDE COMPLEX OF SHP, AN OXYGEN BINDING CYTOCHROME C | | Descriptor: | CYANIDE ION, CYTOCHROME C, HEME C | | Authors: | Leys, D, Backers, K, Meyer, T.E, Hagen, W.R, Cusanovich, M.A, Van Beeumen, J.J. | | Deposit date: | 2000-01-24 | | Release date: | 2000-06-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of an oxygen-binding cytochrome c from Rhodobacter sphaeroides.
J.Biol.Chem., 275, 2000
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4FMO
 | | Structure of the C-terminal domain of the Saccharomyces cerevisiae MUTL alpha (MLH1/PMS1) heterodimer bound to a fragment of exo1 | | Descriptor: | DNA mismatch repair protein MLH1, DNA mismatch repair protein PMS1, DNA repair peptide, ... | | Authors: | Gueneau, E, Legrand, P, Charbonnier, J.B. | | Deposit date: | 2012-06-18 | | Release date: | 2013-02-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Structure of the MutL alpha C-terminal domain reveals how Mlh1 contributes to Pms1 endonuclease site.
Nat.Struct.Mol.Biol., 20, 2013
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4ASI
 | | Crystal structure of human ACACA C-terminal domain | | Descriptor: | ACETYL-COA CARBOXYLASE 1 | | Authors: | Froese, D.S, Muniz, J.R.C, Kiyani, W, Krojer, T, Vollmar, M, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, Yue, W.W. | | Deposit date: | 2012-05-01 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of Human Acaca C-Terminal Domain
To be Published
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2FAK
 | | Crystal structure of Salinosporamide A in complex with the yeast 20S proteasome | | Descriptor: | (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE, Proteasome component C1, Proteasome component C11, ... | | Authors: | Groll, M, Potts, B.C. | | Deposit date: | 2005-12-07 | | Release date: | 2006-04-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of Salinosporamide A (NPI-0052) and B (NPI-0047) in Complex with the 20S Proteasome Reveal Important Consequences of beta-Lactone Ring Opening and a Mechanism for Irreversible Binding.
J.Am.Chem.Soc., 128, 2006
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2FIB
 | | RECOMBINANT HUMAN GAMMA-FIBRINOGEN CARBOXYL TERMINAL FRAGMENT (RESIDUES 143-411) COMPLEXED TO THE PEPTIDE GLY-PRO-ARG-PRO AT PH 6.0 | | Descriptor: | CALCIUM ION, FIBRINOGEN, GLY-PRO-ARG-PRO | | Authors: | Pratt, K.P, Cote, H.C.F, Chung, D.W, Stenkamp, R.E, Davie, E.W. | | Deposit date: | 1997-06-03 | | Release date: | 1997-10-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The primary fibrin polymerization pocket: three-dimensional structure of a 30-kDa C-terminal gamma chain fragment complexed with the peptide Gly-Pro-Arg-Pro.
Proc.Natl.Acad.Sci.USA, 94, 1997
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1SLM
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2YL3
 | | CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND L16G VARIANT AT 1.04 A RESOLUTION - RESTRAINT REFINED | | Descriptor: | CARBON MONOXIDE, CYTOCHROME C', HEME C, ... | | Authors: | Antonyuk, S.V, Rustage, N, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2011-05-31 | | Release date: | 2011-10-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas- Binding Haemproteins.
Proc.Natl.Acad.Sci.USA, 108, 2011
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1CYF
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4TN4
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | | Descriptor: | (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | | Deposit date: | 2014-06-03 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
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1UO9
 | | Deacetoxycephalosporin C synthase complexed with succinate | | Descriptor: | DEACETOXYCEPHALOSPORIN C SYNTHETASE, FE (II) ION, SUCCINIC ACID | | Authors: | Valegard, K, Terwisscha Van scheltinga, A.C, Dubus, A, Oster, L.M, Rhangino, G, Hajdu, J, Andersson, I. | | Deposit date: | 2003-09-16 | | Release date: | 2004-01-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Structural Basis of Cephalosporin Formation in a Mononuclear Ferrous Enzyme
Nat.Struct.Mol.Biol., 11, 2004
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2FS4
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring | | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | | Authors: | Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S. | | Deposit date: | 2006-01-20 | | Release date: | 2006-06-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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4TMR
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate . | | Descriptor: | CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | | Deposit date: | 2014-06-02 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
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4TT9
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6KKO
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4FLB
 | | CID of human RPRD2 | | Descriptor: | PRASEODYMIUM ION, Regulation of nuclear pre-mRNA domain-containing protein 2, SULFATE ION, ... | | Authors: | Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | RPRD1A and RPRD1B are human RNA polymerase II C-terminal domain scaffolds for Ser5 dephosphorylation.
Nat.Struct.Mol.Biol., 21, 2014
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4F5Y
 | | Crystal structure of human STING CTD complex with C-di-GMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, Transmembrane protein 173 | | Authors: | Gu, L, Shang, G, Zhu, D, Li, N, Zhang, J, Zhu, C, Lu, D, Liu, C, Yu, Q, Zhao, Y, Xu, S. | | Deposit date: | 2012-05-13 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.396 Å) | | Cite: | Crystal structures of STING protein reveal basis for recognition of cyclic di-GMP
Nat.Struct.Mol.Biol., 19, 2012
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4FLA
 | | Crystal structure of human RPRD1B, carboxy-terminal domain | | Descriptor: | Regulation of nuclear pre-mRNA domain-containing protein 1B, UNKNOWN ATOM OR ION | | Authors: | Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | RPRD1A and RPRD1B are human RNA polymerase II C-terminal domain scaffolds for Ser5 dephosphorylation.
Nat.Struct.Mol.Biol., 21, 2014
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2YLD
 | | RECOMBINANT NATIVE CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND AT 1.25 A | | Descriptor: | ASCORBIC ACID, CARBON MONOXIDE, CYTOCHROME C', ... | | Authors: | Antonyuk, S.V, Rustage, N, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2011-06-02 | | Release date: | 2011-10-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Carbon Monoxide Poisoning is Prevented by the Energy Costs of Conformational Changes in Gas- Binding Haemproteins.
Proc.Natl.Acad.Sci.USA, 108, 2011
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1SUY
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