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7FY6
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BU of 7fy6 by Molmil
Crystal Structure of human FABP4 in complex with 6-phenyl-11H-pyrimido[4,5-c][2]benzazepin-3-amine, i.e. SMILES C1(=Nc2c(Cc3c1cccc3)cnc(n2)N)c1ccccc1 with IC50=1.4 microM
Descriptor: 10-phenyl-5H-pyrimido[4,5-c][2]benzazepin-2-amine, FORMIC ACID, Fatty acid-binding protein, ...
Authors:Ehler, A, Benz, J, Obst, U, Fryer, R, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published
7FYI
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BU of 7fyi by Molmil
Crystal Structure of human FABP4 in complex with 5-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrazol-3-ol, i.e. SMILES C1(=CC(=NN1C)CSc1ccc(cc1)Cl)O with IC50=17 microM
Descriptor: 3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol, Fatty acid-binding protein, adipocyte, ...
Authors:Ehler, A, Benz, J, Obst, U, Kumagai, Y, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published
7FYL
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BU of 7fyl by Molmil
Crystal Structure of human FABP4 in complex with 6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanylhexanoic acid, i.e. SMILES c1(S[C@@H](CCCCSc2ccc(cc2)Cl)C(=O)O)ccc(cc1)C with IC50=0.25724 microM
Descriptor: (2R)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid, (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid, Fatty acid-binding protein, ...
Authors:Ehler, A, Benz, J, Obst, U, Boehringer, M, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published
7FYU
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BU of 7fyu by Molmil
Crystal Structure of human FABP4 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.176219 microM
Descriptor: (5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, Fatty acid-binding protein, adipocyte, ...
Authors:Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published
7FYX
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BU of 7fyx by Molmil
Crystal Structure of human FABP4 in complex with 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES S1C(=C(C=C1)c1ccccc1)NC(=O)C1=C(CCC1)C(=O)O with IC50=0.201 microM
Descriptor: 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ...
Authors:Ehler, A, Benz, J, Obst, U, Ceccarelli-Simona, M, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published
7FZF
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BU of 7fzf by Molmil
Crystal Structure of human FABP4 in complex with 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoic acid, i.e. SMILES C12=C(N=CN(C1=O)[C@@H](C(=O)O)CC)SC(=C2c1ccccc1)C with IC50=7.52669 microM
Descriptor: (2R)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid, (2S)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid, Fatty acid-binding protein, ...
Authors:Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published
7NRJ
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BU of 7nrj by Molmil
OXA-48 with carbamylated Lys73 in complex with iodide ions at neutral pH
Descriptor: 1-BUTANOL, Beta-lactamase, GLYCEROL, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-03-04
Release date:2022-03-23
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7O5N
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BU of 7o5n by Molmil
OXA-48 with decarbamylated Lys73 in complex with avibactam at pH 8.0
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1-BUTANOL, Beta-lactamase, ...
Authors:Zhou, Q, Zhang, Z, He, Y, Jin, Y.
Deposit date:2021-04-09
Release date:2022-04-20
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7O5T
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BU of 7o5t by Molmil
OXA-48 with carbamylated Lys73 in complex with bromide ions at neutral pH
Descriptor: BROMIDE ION, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-04-09
Release date:2022-04-20
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7O9N
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BU of 7o9n by Molmil
OXA-48 with carbamylated Lys73 in complex with bicarbonate ions at neutral pH
Descriptor: BICARBONATE ION, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-04-16
Release date:2022-05-04
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PEH
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BU of 7peh by Molmil
Apo OXA-48 with fully carbamylated Lys73 at pH 7.5
Descriptor: 1-BUTANOL, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-10
Release date:2022-08-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PEI
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BU of 7pei by Molmil
OXA-48_E185A/R186A/R206A with carbamylated Lys73 in complex with chloride ions at neutral pH
Descriptor: Beta-lactamase, GLYCEROL, SULFATE ION
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-10
Release date:2022-08-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PFN
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BU of 7pfn by Molmil
Acetyllysine73-incorporated OXA-48 complexed with imipenem in both active and inactive acyl-enzyme intermediates
Descriptor: 1-BUTANOL, Beta-lactamase, Imipenem, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-11
Release date:2022-08-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PGO
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BU of 7pgo by Molmil
OXA-48_R250A with carbamylated Lys73 with bromide ions bound at neutral pH
Descriptor: 1-BUTANOL, BROMIDE ION, Beta-lactamase
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-08-15
Release date:2022-08-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7PSE
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BU of 7pse by Molmil
Acetyllysine73-incorporated OXA-48 complexed with oxacillin
Descriptor: (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid, 1-BUTANOL, Beta-lactamase, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-09-23
Release date:2022-10-05
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7Q14
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BU of 7q14 by Molmil
Acetyllysine73-incorporated OXA-48 complexed with imipenem and bromide ions in both active and inactive acyl-enzyme intermediates
Descriptor: 1-BUTANOL, BROMIDE ION, Beta-lactamase, ...
Authors:Zhou, Q, He, Y, Jin, Y.
Deposit date:2021-10-18
Release date:2022-11-16
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
7QPL
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BU of 7qpl by Molmil
Crystal structure of phosphoserine phosphatase (SerB) from Brucella melitensis in complex with phosphate and magnesium
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ...
Authors:Pierson, E, Wouters, J.
Deposit date:2022-01-05
Release date:2023-01-18
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Structural and Enzymological Characterization of Phosphoserine Phosphatase From Brucella melitensis
Proteins, 2025
7T0L
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BU of 7t0l by Molmil
HLA-B*27:05 in complex with the pan-HLA-Ia monoclonal antibody W6/32
Descriptor: Beta-2-microglobulin, IgG2a heavy chain, Light chain kappa, ...
Authors:Vivian, J.P, Rossjohn, J.
Deposit date:2021-11-29
Release date:2022-12-07
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:The Structural Basis for Recognition of Human Leukocyte Antigen Class I Molecules by the Pan-HLA Antibody W6/32.
J Immunol., 213, 2024
7X7W
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BU of 7x7w by Molmil
The X-ray Crystallographic Structure of D-Psicose 3-epimerase from Clostridia bacterium
Descriptor: D-PSICOSE 3-EPIMERASE, MANGANESE (II) ION
Authors:Li, Z.F, Ban, X.F, Xie, X.F, Tian, Y.X, Li, C.M, Gu, Z.B.
Deposit date:2022-03-10
Release date:2022-09-07
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.097 Å)
Cite:Crystal structure of a novel homodimeric D-allulose 3-epimerase from a Clostridia bacterium.
Acta Crystallogr D Struct Biol, 78, 2022
8BWV
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BU of 8bwv by Molmil
Crystal Structure of SilF Cu(I)
Descriptor: COPPER (II) ION, SilF
Authors:Lithgo, R.M, Carr, S.B, Scott, D.J, Quigley, A.
Deposit date:2022-12-07
Release date:2024-01-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The adaptability of the ion-binding site by the Ag(I)/Cu(I) periplasmic chaperone SilF.
J.Biol.Chem., 299, 2023
8IOZ
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BU of 8ioz by Molmil
Crystal structure of transaminase
Descriptor: Branched chain amino acid: 2-keto-4-methylthiobutyrate aminotransferase
Authors:Li, Q, Zhu, Y.M, Gao, J, Wei, H.L, Han, X, Liu, W.D, Sun, Y.X.
Deposit date:2023-03-13
Release date:2024-01-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Protein engineering of transaminase facilitating enzyme cascade reaction for the biosynthesis of azasugars.
Iscience, 27, 2024
8ISC
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BU of 8isc by Molmil
Crystal structure of MV in complex with LLP
Descriptor: Branched chain amino acid: 2-keto-4-methylthiobutyrate aminotransferase
Authors:Li, Q, Zhu, Y.M, Gao, J, Wei, H.L, Han, X, Liu, W.D, Sun, Y.X.
Deposit date:2023-03-20
Release date:2024-01-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Protein engineering of transaminase facilitating enzyme cascade reaction for the biosynthesis of azasugars.
Iscience, 27, 2024
8IVP
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BU of 8ivp by Molmil
Crystal structure of MV in complex with LLP and FRU from Mycobacterium vanbaalenii
Descriptor: Branched chain amino acid: 2-keto-4-methylthiobutyrate aminotransferase, D-fructose
Authors:Li, Q, Zhu, Y.M, Gao, J, Wei, H.L, Han, X, Liu, W.D, Sun, Y.X.
Deposit date:2023-03-28
Release date:2024-01-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Protein engineering of transaminase facilitating enzyme cascade reaction for the biosynthesis of azasugars.
Iscience, 27, 2024
8K48
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BU of 8k48 by Molmil
LTD of arabidopsis thaliana
Descriptor: Protein LHCP TRANSLOCATION DEFECT
Authors:Wang, C, Xu, X.M.
Deposit date:2023-07-17
Release date:2024-07-24
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:LTD coordinates chlorophyll biosynthesis and LIGHT-HARVESTING CHLOROPHYLL A/B-BINDING PROTEIN transport.
Plant Cell, 37, 2025
8KAO
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BU of 8kao by Molmil
Glutamate dehydrogenase-69O
Descriptor: 2-oxopentanoic acid, Glutamate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Sakuraba, H, Ohshima, T.
Deposit date:2023-08-03
Release date:2024-08-07
Last modified:2025-08-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural insight into the unique substrate specificity of glutamate dehydrogenase from Saccharolobus solfataricus.
Extremophiles, 29, 2025

239803

数据于2025-08-06公开中

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