2R0D
 
 | | Crystal Structure of Autoinhibited Form of Grp1 Arf GTPase Exchange Factor | | Descriptor: | Cytohesin-3, DI(HYDROXYETHYL)ETHER, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, ... | | Authors: | DiNitto, J.P, Delprato, A, Gabe Lee, M.T, Cronin, T.C, Huang, S, Guilherme, A, Czech, M.P, Lambright, D.G. | | Deposit date: | 2007-08-18 | | Release date: | 2007-12-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural Basis and Mechanism of Autoregulation in 3-Phosphoinositide-Dependent Grp1 Family Arf GTPase Exchange Factors.
Mol.Cell, 28, 2007
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4B4S
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4JKV
 | | Structure of the human smoothened 7TM receptor in complex with an antitumor agent | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wang, C, Wu, H, Katritch, V, Han, G.W, Huang, X, Liu, W, Siu, F.Y, Roth, B.L, Cherezov, V, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2013-03-11 | | Release date: | 2013-04-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure of the human smoothened receptor bound to an antitumour agent.
Nature, 497, 2013
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4BFN
 | | Crystal Structure of the Starch-Binding Domain from Rhizopus oryzae Glucoamylase in Complex with isomaltotetraose | | Descriptor: | GLUCOAMYLASE, alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose-(1-6)-alpha-D-glucopyranose | | Authors: | Chu, C.H, Li, K.M, Lin, S.W, Sun, Y.J. | | Deposit date: | 2013-03-21 | | Release date: | 2013-10-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Crystal Structures of Starch Binding Domain from Rhizopus Oryzae Glucoamylase in Complex with Isomaltooligosaccharide: Insights Into Polysaccharide Binding Mechanism of Cbm21 Family.
Proteins, 82, 2014
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2JSL
 | | Monomeric Human Telomere DNA Tetraplex with 3+1 Strand Fold Topology, Two Edgewise Loops and Double-Chain Reversal Loop, Form 2 Natural, NMR, 10 Structures | | Descriptor: | HUMAN TELOMERE DNA | | Authors: | Kuryavyi, V.V, Phan, A.T, Luu, K.N, Patel, D.J. | | Deposit date: | 2007-07-08 | | Release date: | 2008-07-15 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Structure of two intramolecular G-quadruplexes formed by natural human telomere sequences in K+ solution.
Nucleic Acids Res., 35, 2007
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3HHL
 | | Crystal structure of methylated RPA0582 protein | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sledz, P, Niedzialkowska, E, Chruszcz, M, Porebski, P, Yim, V, Kudritska, M, Zimmerman, M.D, Evdokimova, E, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-05-15 | | Release date: | 2009-07-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of methylated RPA0582 protein
To be Published
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2LIW
 | | NMR structure of HMG-ACPI domain from CurA module from Lyngbya majuscula | | Descriptor: | 3-HYDROXY-3-METHYL-GLUTARIC ACID, 4'-PHOSPHOPANTETHEINE, CurA | | Authors: | Busche, A.E, Gottstein, D, Hein, C, Ripin, N, Pader, I, Tufar, P, Eisman, E.B, Gu, L, Walsh, C.T, Loehr, F, Sherman, D.H, Guntert, P, Dotsch, V. | | Deposit date: | 2011-09-01 | | Release date: | 2011-12-21 | | Last modified: | 2012-03-14 | | Method: | SOLUTION NMR | | Cite: | Characterization of Molecular Interactions between ACP and Halogenase Domains in the Curacin A Polyketide Synthase.
Acs Chem.Biol., 7, 2012
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1EQD
 | | CRYSTAL STRUCTURE OF NITROPHORIN 4 COMPLEXED WITH CN | | Descriptor: | 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX, CITRIC ACID, CYANIDE ION, ... | | Authors: | Weichsel, A, Andersen, J.F, Roberts, S.A, Montfort, W.R. | | Deposit date: | 2000-04-03 | | Release date: | 2000-05-03 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Nitric oxide binding to nitrophorin 4 induces complete distal pocket burial.
Nat.Struct.Biol., 7, 2000
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1EXR
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1ERX
 | | CRYSTAL STRUCTURE OF NITROPHORIN 4 COMPLEXED WITH NO | | Descriptor: | 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX, CITRIC ACID, NITRIC OXIDE, ... | | Authors: | Weichsel, A, Andersen, J.F, Roberts, S.A, Montfort, W.R. | | Deposit date: | 2000-04-06 | | Release date: | 2000-05-03 | | Last modified: | 2018-04-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Nitric oxide binding to nitrophorin 4 induces complete distal pocket burial.
Nat.Struct.Biol., 7, 2000
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7UP2
 | | NDM1-inhibitor co-structure | | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UP1
 | | NDM1-inhibitor co-structure | | Descriptor: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UP3
 | | NDM1-inhibitor co-structure | | Descriptor: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UOX
 | | NDM1-inhibitor co-structure | | Descriptor: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UOY
 | | NDM1-inhibitor co-structure | | Descriptor: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | Authors: | Scapin, G, Fischmann, T.O. | | Deposit date: | 2022-04-14 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UAH
 | | Macrocyclic plasmin inhibitor | | Descriptor: | (2~{R})-butane-1,2-diol, (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, Plasminogen, ... | | Authors: | Guojie, W. | | Deposit date: | 2022-03-12 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors.
Chemmedchem, 18, 2023
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7UYA
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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2IWU
 | | Analogues of radicicol bound to the ATP-binding site of Hsp90 | | Descriptor: | (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2006-07-04 | | Release date: | 2006-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
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7UYB
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYC
 | | Inhibitor bound VIM1 | | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UAD
 | | Crystal structure of human PTPN2 with inhibitor ABBV-CLS-484 | | Descriptor: | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, Tyrosine-protein phosphatase non-receptor type 2 | | Authors: | Longenecker, K.L, Qiu, W, Sun, Q, Frost, J.M. | | Deposit date: | 2022-03-12 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity.
Nature, 622, 2023
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7UMB
 | | NanoBRET tracer Tram-bo bound to a KSR2-MEK1 complex | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, Kinase suppressor of Ras 2, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Marsiglia, W.M, Khan, K.M, Dar, A.C. | | Deposit date: | 2022-04-06 | | Release date: | 2023-09-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.231 Å) | | Cite: | Live-cell target engagement of allosteric MEKi on MEK-RAF/KSR-14-3-3 complexes.
Nat.Chem.Biol., 20, 2024
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2D82
 | | Target Structure-Based Discovery of Small Molecules that Block Human p53 and CREB Binding Protein (CBP) Association | | Descriptor: | 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE, CREB-binding protein | | Authors: | Sachchidanand, Resnick-Silverman, L, Yan, S, Mujtaba, S, Liu, W.J, Zeng, L, Manfredi, J.J, Zhou, M.M. | | Deposit date: | 2005-12-01 | | Release date: | 2006-04-04 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Target structure-based discovery of small molecules that block human p53 and CREB binding protein association
Chem.Biol., 13, 2006
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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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7VFV
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to PD173212 | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | Deposit date: | 2021-09-13 | | Release date: | 2021-11-03 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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