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8H5U
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BU of 8h5u by Molmil
Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with neutralizing nanobody Nb-021
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody Nb-021, ...
Authors:Yang, J, Lin, S, Lu, G.W.
Deposit date:2022-10-13
Release date:2023-10-18
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.401 Å)
Cite:Development of a bispecific nanobody conjugate broadly neutralizes diverse SARS-CoV-2 variants and structural basis for its broad neutralization.
Plos Pathog., 19, 2023
8H5T
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BU of 8h5t by Molmil
Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with neutralizing nanobody Nb-015
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody Nb-015, Spike protein S1
Authors:Yang, J, Lin, S, Lu, G.W.
Deposit date:2022-10-13
Release date:2023-10-18
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development of a bispecific nanobody conjugate broadly neutralizes diverse SARS-CoV-2 variants and structural basis for its broad neutralization.
Plos Pathog., 19, 2023
7KXF
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BU of 7kxf by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH {3,5-DICHLORO-4-[4-METHOXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}METHANOL
Descriptor: N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera
Authors:Sack, J.
Deposit date:2020-12-03
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.141 Å)
Cite:Substituted diaryl ether compounds as retinoic acid-related orphan Receptor-gamma t (ROR gamma t) agonists.
Bioorg.Med.Chem.Lett., 35, 2021
8H2T
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BU of 8h2t by Molmil
Cryo-EM structure of IadD/E dioxygenase bound with IAA
Descriptor: 1H-INDOL-3-YLACETIC ACID, Aromatic-ring-hydroxylating dioxygenase beta subunit, FE (III) ION, ...
Authors:Yu, G, Li, Z, Zhang, H.
Deposit date:2022-10-07
Release date:2023-06-14
Last modified:2024-01-03
Method:ELECTRON MICROSCOPY (2.59 Å)
Cite:Structural and biochemical characterization of the key components of an auxin degradation operon from the rhizosphere bacterium Variovorax.
Plos Biol., 21, 2023
5EXN
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BU of 5exn by Molmil
FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Authors:Sheriff, S.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
6U6T
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BU of 6u6t by Molmil
Neuronal growth regulator 1 (NEGR1)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neuronal growth regulator 1, ...
Authors:Machius, M, Venkannagari, H, Misra, A, Rudenko, G.
Deposit date:2019-08-30
Release date:2020-08-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Highly Conserved Molecular Features in IgLONs Contrast Their Distinct Structural and Biological Outcomes.
J.Mol.Biol., 432, 2020
5EXL
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BU of 5exl by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
Descriptor: 1,2-ETHANEDIOL, 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5EXM
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BU of 5exm by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XIa light chain, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5TKB
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BU of 5tkb by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WITH A TETRAFLUORANLINE COMPOUND
Descriptor: ETHANOL, MAGNESIUM ION, N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide, ...
Authors:Sack, J.S.
Deposit date:2016-10-06
Release date:2016-12-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Medchemcomm, 8, 2017
5TCA
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BU of 5tca by Molmil
Complement Factor D inhibited with JH3
Descriptor: 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Complement factor D
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
5TKD
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BU of 5tkd by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE
Descriptor: 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.K.
Deposit date:2016-10-06
Release date:2016-12-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Medchemcomm, 8, 2017
6XLI
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BU of 6xli by Molmil
CRYSTAL STRUCTURE OF ANTI-TAU ANTIBODY PT3 Fab+pT212/pT217-TAU PEPTIDE
Descriptor: GLYCEROL, PT3 Fab Heavy Chain, PT3 Fab Light Chain, ...
Authors:Malia, T.J, Teplyakov, A, Luo, J.
Deposit date:2020-06-28
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and Functional Characterization of hPT3, a Humanized Anti-Phospho Tau Selective Monoclonal Antibody.
J Alzheimers Dis, 77, 2020
6U7N
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BU of 6u7n by Molmil
Crystal structure of neurotrimin (NTM)
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Neurotrimin, ...
Authors:Machius, M, Venkannagari, H, Misra, A, Rudenko, G, Rush, S.
Deposit date:2019-09-03
Release date:2020-08-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.321 Å)
Cite:Highly Conserved Molecular Features in IgLONs Contrast Their Distinct Structural and Biological Outcomes.
J.Mol.Biol., 432, 2020
5TCC
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BU of 5tcc by Molmil
Complement Factor D inhibited with JH4
Descriptor: (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D
Authors:Stuckey, J.A.
Deposit date:2016-09-14
Release date:2016-10-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.37 Å)
Cite:Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
6NSL
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BU of 6nsl by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE
Descriptor: 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.M, Khan, J.A.
Deposit date:2019-01-25
Release date:2020-01-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Identification of Imidazo[1,2-b]pyridazine Derivatives as Potent, Selective, and Orally Active Tyk2 JH2 Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6M1K
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BU of 6m1k by Molmil
USP7 in complex with a novel inhibitor
Descriptor: Ubiquitin carboxyl-terminal hydrolase 7, methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
Authors:Liu, S.J, Zhou, X.Y, Li, M.L, Sun, H.B, Wen, X.A.
Deposit date:2020-02-26
Release date:2021-03-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.255 Å)
Cite:N-benzylpiperidinol derivatives as novel USP7 inhibitors: Structure-activity relationships and X-ray crystallographic studies.
Eur.J.Med.Chem., 199, 2020
3M3E
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BU of 3m3e by Molmil
Crystal Structure of Agrocybe aegerita lectin AAL mutant E66A complexed with p-Nitrophenyl Thomsen-Friedenreich disaccharide
Descriptor: Anti-tumor lectin, P-NITROPHENOL, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-alpha-D-galactopyranose
Authors:Feng, L, Li, D, Wang, D.
Deposit date:2010-03-09
Release date:2010-12-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural insights into the recognition mechanism between an antitumor galectin AAL and the Thomsen-Friedenreich antigen
Faseb J., 24, 2010
3NG2
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BU of 3ng2 by Molmil
Crystal structure of the RNF4 ring domain dimer
Descriptor: RING finger protein 4, SULFATE ION, ZINC ION
Authors:Liew, C.W, Day, C.L.
Deposit date:2010-06-10
Release date:2010-10-06
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:RING domain dimerization is essential for RNF4 function
Biochem.J., 431, 2010
7W0G
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BU of 7w0g by Molmil
Human PPAR delta ligand binding domain in complex with a synthetic agonist H11
Descriptor: 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta
Authors:Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q.
Deposit date:2021-11-18
Release date:2022-02-02
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.443 Å)
Cite:Design, Synthesis, and Biological Evaluation of Triazolone Derivatives as Potent PPAR alpha / delta Dual Agonists for the Treatment of Nonalcoholic Steatohepatitis.
J.Med.Chem., 65, 2022
6BN6
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BU of 6bn6 by Molmil
IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Descriptor: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.
Deposit date:2017-11-16
Release date:2017-12-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
6LGW
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BU of 6lgw by Molmil
Structure of Rabies virus glycoprotein in complex with neutralizing antibody 523-11 at acidic pH
Descriptor: Glycoprotein, scFv 523-11
Authors:Yang, F.L, Lin, S, Ye, F, Yang, J, Qi, J.X, Chen, Z.J, Lin, X, Wang, J.C, Yue, D, Cheng, Y.W, Chen, Z.M, Chen, H, You, Y, Zhang, Z.L, Yang, Y, Yang, M, Sun, H.L, Li, Y.H, Cao, Y, Yang, S.Y, Wei, Y.Q, Gao, G.F, Lu, G.W.
Deposit date:2019-12-06
Release date:2020-02-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.9037 Å)
Cite:Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody.
Cell Host Microbe, 27, 2020
6LGX
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BU of 6lgx by Molmil
Structure of Rabies virus glycoprotein at basic pH
Descriptor: Glycoprotein,Glycoprotein,Glycoprotein
Authors:Yang, F.L, Lin, S, Ye, F, Yang, J, Qi, J.X, Chen, Z.J, Lin, X, Wang, J.C, Yue, D, Cheng, Y.W, Chen, Z.M, Chen, H, You, Y, Zhang, Z.L, Yang, Y, Yang, M, Sun, H.L, Li, Y.H, Cao, Y, Yang, S.Y, Wei, Y.Q, Gao, G.F, Lu, G.W.
Deposit date:2019-12-06
Release date:2020-02-19
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (3.097 Å)
Cite:Structural Analysis of Rabies Virus Glycoprotein Reveals pH-Dependent Conformational Changes and Interactions with a Neutralizing Antibody.
Cell Host Microbe, 27, 2020
3WGH
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BU of 3wgh by Molmil
Crystal structure of RSP in complex with beta-NADH
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CACODYLATE ION, Redox-sensing transcriptional repressor rex, ...
Authors:Zheng, Y, Ko, T.-P, Guo, R.-T.
Deposit date:2013-08-05
Release date:2014-08-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Distinct structural features of Rex-family repressors to sense redox levels in anaerobes and aerobes.
J.Struct.Biol., 188, 2014
3WG9
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BU of 3wg9 by Molmil
Crystal structure of RSP, a Rex-family repressor
Descriptor: Redox-sensing transcriptional repressor rex, SULFATE ION
Authors:Zheng, Y, Ko, T.-P, Guo, R.-T.
Deposit date:2013-08-03
Release date:2014-08-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Distinct structural features of Rex-family repressors to sense redox levels in anaerobes and aerobes.
J.Struct.Biol., 188, 2014
4AMM
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BU of 4amm by Molmil
Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis Reveals the Molecular Basis of Substrate Specificity
Descriptor: CHLORIDE ION, DYNE8
Authors:Liew, C.W, Lescar, J.
Deposit date:2012-03-13
Release date:2012-05-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of the Acyltransferase Domain of the Iterative Polyketide Synthase in Enediyne Biosynthesis.
J.Biol.Chem., 287, 2012

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