3EGK
 
 | | KNOBLE Inhibitor | | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Baum, B, Heine, A, Klebe, G, Muenzel, M. | | Deposit date: | 2008-09-10 | | Release date: | 2008-09-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
Angew.Chem.Int.Ed.Engl., 46, 2007
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3EB3
 | | Voltage-dependent K+ channel beta subunit (W121A) in complex with cortisone | | Descriptor: | 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Voltage-gated potassium channel subunit beta-2 | | Authors: | Pan, Y, Weng, J, Kabaleeswaran, V, Li, H, Cao, Y, Bhosle, R.C, Zhou, M. | | Deposit date: | 2008-08-26 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cortisone dissociates the Shaker family K+ channels from their beta subunits.
Nat.Chem.Biol., 4, 2008
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3EAU
 | | Voltage-dependent K+ channel beta subunit in complex with cortisone | | Descriptor: | 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Voltage-gated potassium channel subunit beta-2 | | Authors: | Pan, Y, Weng, J, Kabaleeswaran, V, Li, H, Cao, Y, Bhosle, R.C, Zhou, M. | | Deposit date: | 2008-08-26 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Cortisone dissociates the Shaker family K+ channels from their beta subunits.
Nat.Chem.Biol., 4, 2008
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3B2Q
 | | Intermediate position of ATP on its trail to the binding pocket inside the subunit B mutant R416W of the energy converter A1Ao ATP synthase | | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ADENOSINE-5'-TRIPHOSPHATE, CITRIC ACID, ... | | Authors: | Kumar, A, Manimekalai, M.S.S, Balakrishna, A.M, Hunke, C, Gruber, G. | | Deposit date: | 2007-10-19 | | Release date: | 2008-09-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Spectroscopic and crystallographic studies of the mutant R416W give insight into the nucleotide binding traits of subunit B of the A1Ao ATP synthase
Proteins, 75, 2009
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3BIV
 | | Human thrombin-in complex with UB-THR11 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | | Authors: | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | | Deposit date: | 2007-12-01 | | Release date: | 2007-12-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Angew.Chem.Int.Ed.Engl., 46, 2007
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4QEV
 | | Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2014-05-19 | | Release date: | 2014-10-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
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3BMP
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4QF7
 | | Crystal Structure of the Complex of Phospholipase A2 with Corticosterone at 1.48 A Resolution | | Descriptor: | CORTICOSTERONE, Phospholipase A2 VRV-PL-VIIIa | | Authors: | Shukla, P.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2014-05-20 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structures and binding studies of the complexes of phospholipase A2 with five inhibitors
Biochim.Biophys.Acta, 1854, 2015
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4QER
 | | Crystal Structure of the Complex of Phospholipase A2 with Resveratrol at 1.20 A Resolution | | Descriptor: | Phospholipase A2 VRV-PL-VIIIa, RESVERATROL, SULFATE ION | | Authors: | Shukla, P.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2014-05-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structures and binding studies of the complexes of phospholipase A2 with five inhibitors
Biochim.Biophys.Acta, 1854, 2015
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4OVV
 | | Crystal Structure of PI3Kalpha in complex with diC4-PIP2 | | Descriptor: | (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE, PHOSPHATE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M, Amzel, L.M. | | Deposit date: | 2014-01-14 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural basis of nSH2 regulation and lipid binding in PI3K alpha.
Oncotarget, 5, 2014
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4OBO
 | | MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(3-chlorophenyl)quinazolin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | | Authors: | Harris, S.F, Wu, P, Coons, M. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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4OIM
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate | | Descriptor: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ACETATE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-20 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.
Chemmedchem, 9, 2014
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1EVX
 | | APO CRYSTAL STRUCTURE OF THE HOMING ENDONUCLEASE, I-PPOI | | Descriptor: | INTRON-ENCODED HOMING ENDONUCLEASE I-PPOI, SULFATE ION, ZINC ION | | Authors: | Galburt, E.A, Jurica, M.S, Chevalier, B.S, Erho, D, Stoddard, B.L. | | Deposit date: | 2000-04-20 | | Release date: | 2000-08-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational changes and cleavage by the homing endonuclease I-PpoI: a critical role for a leucine residue in the active site.
J.Mol.Biol., 300, 2000
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3CBF
 | | Crystal structure of LysN, alpha-aminoadipate aminotransferase, from Thermus thermophilus HB27 | | Descriptor: | (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid, Alpha-aminodipate aminotransferase | | Authors: | Tomita, T, Miyazaki, T, Miyagawa, T, Fushinobu, S, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2008-02-21 | | Release date: | 2009-01-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Mechanism for multiple-substrates recognition of alpha-aminoadipate aminotransferase from Thermus thermophilus
Proteins, 2008
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4OY8
 | | Structure of ScLPMO10B in complex with zinc. | | Descriptor: | ACETATE ION, Putative secreted cellulose-binding protein, ZINC ION | | Authors: | Forsberg, Z, Mackenzie, A.K, Sorlie, M, Rohr, A.K, Helland, R, Arvai, A.S, Vaaje-Kolstad, G, Eijsink, V.G.H. | | Deposit date: | 2014-02-11 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural and functional characterization of a conserved pair of bacterial cellulose-oxidizing lytic polysaccharide monooxygenases.
Proc.Natl.Acad.Sci.USA, 111, 2014
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3EKP
 | | Crystal Structure of the inhibitor Amprenavir (APV) in complex with a multi-drug resistant HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A)Refer: FLAP+ in citation | | Descriptor: | ACETATE ION, PHOSPHATE ION, Protease, ... | | Authors: | Prabu-Jayabalan, M, King, N.M, Bandaranayake, R.M. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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4OWF
 | | Crystal structure of the NEMO CoZi in complex with HOIP NZF1 domain | | Descriptor: | E3 ubiquitin-protein ligase RNF31, NF-kappa-B essential modulator, ZINC ION | | Authors: | Rahighi, S, Fujita, H, Kawasaki, M, Kato, R, Iwai, K, Wakatsuki, S. | | Deposit date: | 2014-01-31 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism Underlying I kappa B Kinase Activation Mediated by the Linear Ubiquitin Chain Assembly Complex.
Mol.Cell.Biol., 34, 2014
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3E7A
 | | Crystal Structure of Protein Phosphatase-1 Bound to the natural toxin Nodularin-R | | Descriptor: | AZIDE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Kelker, M.S, Page, R, Peti, W. | | Deposit date: | 2008-08-18 | | Release date: | 2008-11-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structures of protein phosphatase-1 bound to nodularin-R and tautomycin: a novel scaffold for structure-based drug design of serine/threonine phosphatase inhibitors
J.Mol.Biol., 385, 2009
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3E35
 | | Actinobacteria-specific protein of unknown function, SCO1997 | | Descriptor: | MAGNESIUM ION, Uncharacterized protein SCO1997 | | Authors: | Gao, B, Gupta, R.S, Sugiman-Marangos, S, Junop, M.S. | | Deposit date: | 2008-08-06 | | Release date: | 2009-06-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and phylogenetic analysis of a conserved actinobacteria-specific protein (ASP1; SCO1997) from Streptomyces coelicolor.
Bmc Struct.Biol., 9, 2009
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4QAM
 | | Crystal Structure of the RPGR RCC1-like domain in complex with the RPGR-interacting domain of RPGRIP1 | | Descriptor: | GLYCEROL, MAGNESIUM ION, X-linked retinitis pigmentosa GTPase regulator, ... | | Authors: | Remans, K, Buerger, M, Vetter, I.R, Wittinghofer, A. | | Deposit date: | 2014-05-05 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | C2 domains as protein-protein interaction modules in the ciliary transition zone.
Cell Rep, 8, 2014
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4QGD
 | | Crystal Structure of the Complex of Phospholipase A2 with Gramine derivative at 1.80 A Resolution | | Descriptor: | 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL, Phospholipase A2 VRV-PL-VIIIa | | Authors: | Shukla, P.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2014-05-22 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures and binding studies of the complexes of phospholipase A2 with five inhibitors
Biochim.Biophys.Acta, 1854, 2015
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3DLA
 | | X-ray crystal structure of glutamine-dependent NAD+ synthetase from Mycobacterium tuberculosis bound to NaAD+ and DON | | Descriptor: | 5-OXO-L-NORLEUCINE, GLYCEROL, Glutamine-dependent NAD(+) synthetase, ... | | Authors: | LaRonde-LeBlanc, N.A, Resto, M, Gerratana, B. | | Deposit date: | 2008-06-26 | | Release date: | 2009-03-10 | | Last modified: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Regulation of active site coupling in glutamine-dependent NAD(+) synthetase.
Nat.Struct.Mol.Biol., 16, 2009
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3U52
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4NGV
 | | Previously de-ionized HEW lysozyme batch crystallized in 0.5 M YbCl3 | | Descriptor: | CHLORIDE ION, Lysozyme C, YTTERBIUM (III) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-03 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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3EB4
 | | Voltage-dependent K+ channel beta subunit (I211R) in complex with cortisone | | Descriptor: | 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Voltage-gated potassium channel subunit beta-2 | | Authors: | Pan, Y, Weng, J, Kabaleeswaran, V, Li, H, Cao, Y, Bhosle, R.C, Zhou, M. | | Deposit date: | 2008-08-26 | | Release date: | 2008-09-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cortisone dissociates the Shaker family K+ channels from their beta subunits.
Nat.Chem.Biol., 4, 2008
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