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7C2W
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BU of 7c2w by Molmil
Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor
Descriptor: Interleukin-1 receptor-associated kinase 4, N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
Authors:Krishnamurthy, N.R, Anirudha, L.
Deposit date:2020-05-09
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies.
Acs Med.Chem.Lett., 11, 2020
6B09
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BU of 6b09 by Molmil
Crystal structure of HsNUDT16 in complex with diADPR (soaked)
Descriptor: CHLORIDE ION, MAGNESIUM ION, SODIUM ION, ...
Authors:Thirawatananond, P, Gabelli, S.B.
Deposit date:2017-09-14
Release date:2019-01-09
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural analyses of NudT16-ADP-ribose complexes direct rational design of mutants with improved processing of poly(ADP-ribosyl)ated proteins.
Sci Rep, 9, 2019
6TVC
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BU of 6tvc by Molmil
Crystal structure of the haemagglutinin from a transmissible H10N7 seal influenza virus isolated in Netherland
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Haemagglutinin HA1, Haemagglutinin HA2
Authors:Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J.
Deposit date:2020-01-09
Release date:2020-10-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
6TVT
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BU of 6tvt by Molmil
Crystal structure of the haemagglutinin mutant (Gln226Leu, Del228) from an H10N7 seal influenza virus isolated in Germany in complex with human receptor analogue 6'-SLN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J.
Deposit date:2020-01-10
Release date:2020-10-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
6TXO
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BU of 6txo by Molmil
Crystal structure of the haemagglutinin mutant (Gln226Leu, Del228) from an H10N7 seal influenza virus isolated in Germany in complex with avian receptor analogue 3'-SLN
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J.
Deposit date:2020-01-14
Release date:2020-10-21
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
6TYP
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BU of 6typ by Molmil
KEAP1 Kelch domain in complex with Compound 2
Descriptor: (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1
Authors:Marcotte, D.J.
Deposit date:2019-08-09
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
6TWV
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BU of 6twv by Molmil
Crystal structure of the haemagglutinin mutant (Gln226Leu) from an H10N7 seal influenza virus isolated in Germany with human receptor analogue, 6'SLN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Hemagglutinin HA1, ...
Authors:Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J.
Deposit date:2020-01-13
Release date:2020-10-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
6TVF
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BU of 6tvf by Molmil
Crystal structure of the haemagglutinin from a H10N7 seal influenza virus isolated in Germany in complex with human receptor analogue, 6'-SLN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J.
Deposit date:2020-01-09
Release date:2020-10-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
6TWH
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BU of 6twh by Molmil
Crystal structure of the haemagglutinin mutant (Gln226Leu, Gly228Ser) from an H10N7 seal influenza virus isolated in Germany
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J.
Deposit date:2020-01-13
Release date:2020-10-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
6TWS
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BU of 6tws by Molmil
Crystal structure of the haemagglutinin mutant (Gln226Leu, Gly228Ser) from an H10N7 seal influenza virus isolated in Germany with 2mM EDTA
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhang, J, Xiong, X, Purkiss, A, Walker, P, Gamblin, S, Skehel, J.J.
Deposit date:2020-01-13
Release date:2020-10-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Hemagglutinin Traits Determine Transmission of Avian A/H10N7 Influenza Virus between Mammals.
Cell Host Microbe, 28, 2020
7U6L
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BU of 7u6l by Molmil
Pseudooxynicotine amine oxidase
Descriptor: Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Choudhary, V, Stull, F, Wu, K.
Deposit date:2022-03-04
Release date:2022-07-20
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The enzyme pseudooxynicotine amine oxidase from Pseudomonas putida S16 is not an oxidase, but a dehydrogenase.
J.Biol.Chem., 298, 2022
6BNJ
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BU of 6bnj by Molmil
Human hypoxanthine guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
Descriptor: (3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION
Authors:Keough, D.T, Rejman, D, Guddat, L.W.
Deposit date:2017-11-16
Release date:2017-12-06
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.909 Å)
Cite:Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics.
ACS Chem. Biol., 13, 2018
5W8V
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BU of 5w8v by Molmil
HUMAN HGPRT in complex with [(2-[(guanin-9-yl)methyl]propane-1,3-diyl)bis(oxy)]bis(methylene)diphosphonic acid
Descriptor: Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
Authors:Guddat, L.W, Keough, D.T.
Deposit date:2017-06-22
Release date:2017-08-30
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.346 Å)
Cite:Synthesis and Evaluation of Asymmetric Acyclic Nucleoside Bisphosphonates as Inhibitors of Plasmodium falciparum and Human Hypoxanthine-Guanine-(Xanthine) Phosphoribosyltransferase.
J. Med. Chem., 60, 2017
7A2B
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BU of 7a2b by Molmil
X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q207D
Descriptor: MAGNESIUM ION, R-specific alcohol dehydrogenase
Authors:Bischoff, D, Hermann, J, Janowski, R, Niessing, D, Grob, P, Hekmat, D, Weuster-Botz, D.
Deposit date:2020-08-17
Release date:2020-10-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.399 Å)
Cite:Controlling Protein Crystallization by Free Energy Guided Design of Interactions at Crystal Contacts
Crystals, 11, 2021
6BTY
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BU of 6bty by Molmil
Crystal structure of the PI3KC2alpha C2 domain in space group P41212
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
Authors:Chen, K.-E, Collins, B.M.
Deposit date:2017-12-08
Release date:2018-10-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.678 Å)
Cite:Molecular Basis for Membrane Recruitment by the PX and C2 Domains of Class II Phosphoinositide 3-Kinase-C2 alpha.
Structure, 26, 2018
7USD
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BU of 7usd by Molmil
Cryo-EM structure of D-site Rac1-bound WAVE Regulatory Complex
Descriptor: Abl interactor 2, Cytoplasmic FMR1-interacting protein 1, GUANOSINE-5'-TRIPHOSPHATE, ...
Authors:Ding, B, Yang, S, Chen, B, Chowdhury, S.
Deposit date:2022-04-25
Release date:2022-09-21
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structures reveal a key mechanism of WAVE regulatory complex activation by Rac1 GTPase.
Nat Commun, 13, 2022
6ZMD
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BU of 6zmd by Molmil
Crystal structure of HYPE covalently tethered to BiP bound to AMP-PNP
Descriptor: Endoplasmic reticulum chaperone BiP, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Fauser, J, Gulen, B, Pett, C, Hedberg, C, Itzen, A, Pogenberg, V.
Deposit date:2020-07-02
Release date:2021-04-14
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Specificity of AMPylation of the human chaperone BiP is mediated by TPR motifs of FICD.
Nat Commun, 12, 2021
6R4X
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BU of 6r4x by Molmil
Crystal structure of PPEP-1(E143A/Y178F) in complex with substrate peptide Ac-EVNPAVP-CONH2
Descriptor: ACE-GLU-VAL-ASN-PRO-ALA-VAL-LPD, Pro-Pro endopeptidase, ZINC ION
Authors:Pichlo, C, Baumann, U.
Deposit date:2019-03-24
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.831 Å)
Cite:Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
6R55
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BU of 6r55 by Molmil
Crystal structure of PPEP-1(E184K)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION
Authors:Pichlo, C, Baumann, U.
Deposit date:2019-03-24
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.401 Å)
Cite:Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
6R9Z
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BU of 6r9z by Molmil
3D NMR solution structure of ligand peptide (Ac)EVNPPVP of Pro-Pro endopeptidase-1
Descriptor: ACE-GLU-VAL-ASN-PRO-PRO-VAL-PRO-NH2
Authors:Diaz, D.
Deposit date:2019-04-04
Release date:2019-06-19
Last modified:2024-10-16
Method:SOLUTION NMR
Cite:Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
6R52
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BU of 6r52 by Molmil
Crystal structure of PPEP-1(K101A)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION
Authors:Pichlo, C, Baumann, U.
Deposit date:2019-03-24
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.022 Å)
Cite:Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
6R53
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BU of 6r53 by Molmil
Crystal structure of PPEP-1(K101R)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION
Authors:Pichlo, C, Baumann, U.
Deposit date:2019-03-24
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
6SGP
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BU of 6sgp by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a sulfamide inhibitor GluGlu
Descriptor: (2~{S})-2-[[(2~{S})-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]sulfamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Barinka, C, Shukla, S, Motlova, L.
Deposit date:2019-08-05
Release date:2020-08-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structural, Biochemical, and Computational Characterization of Sulfamides as Bimetallic Peptidase Inhibitors.
J.Chem.Inf.Model., 2024
6R50
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BU of 6r50 by Molmil
Crystal structure of holo PPEP-1(E143A/Y178F) in complex with substrate peptide Ac-EVNAPVP-CONH2
Descriptor: ACE-GLU-VAL-ASN-ALA-PRO-VAL-LPD, Pro-Pro endopeptidase, ZINC ION
Authors:Pichlo, C, Baumann, U.
Deposit date:2019-03-24
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.807 Å)
Cite:Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
6R5C
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BU of 6r5c by Molmil
Crystal structure of PPEP-1(W103F/E143A/Y178F) in complex with substrate peptide Ac-EVNPPVP-CONH2
Descriptor: ACE-GLU-VAL-ASN-PRO-PRO-VAL-LPD, Pro-Pro endopeptidase, ZINC ION
Authors:Pichlo, C, Baumann, U.
Deposit date:2019-03-24
Release date:2019-06-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019

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