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5SAN
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BU of 5san by Molmil
Endothiapepsin in complex with compound FU5-4
Descriptor: (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide, Endothiapepsin, GLYCEROL
Authors:Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S.
Deposit date:2021-05-28
Release date:2021-09-01
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
3M4H
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BU of 3m4h by Molmil
Human Aldose Reductase mutant T113V complexed with IDD388
Descriptor: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ...
Authors:Koch, C, Heine, A, Klebe, G.
Deposit date:2010-03-11
Release date:2010-12-15
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
J.Mol.Biol., 406, 2011
1ZFF
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BU of 1zff by Molmil
TTC Duplex B-DNA
Descriptor: 5'-D(*CP*CP*GP*AP*AP*TP*TP*CP*GP*G)-3'
Authors:Hays, F.A, Teegarden, A.T, Jones, Z.J.R, Harms, M, Raup, D, Watson, J, Cavaliere, E, Ho, P.S.
Deposit date:2005-04-20
Release date:2005-05-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:How sequence defines structure: a crystallographic map of DNA structure and conformation.
Proc.Natl.Acad.Sci.Usa, 102, 2005
1GVK
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BU of 1gvk by Molmil
Porcine pancreatic elastase acyl enzyme at 0.95 A resolution
Descriptor: CALCIUM ION, ELASTASE 1, PEPTIDE INHIBITOR, ...
Authors:Katona, G, Wilmouth, R.C, Wright, P.A, Berglund, G.I, Hajdu, J, Neutze, R, Schofield, C.J.
Deposit date:2002-02-14
Release date:2002-07-19
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:X-Ray Structure of a Serine Protease Acyl-Enzyme Complex at 0.95-A Resolution.
J.Biol.Chem., 277, 2002
8QXQ
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BU of 8qxq by Molmil
PsiM in complex with SAH and psilocybin
Descriptor: CHLORIDE ION, Psilocybin synthase, S-ADENOSYL-L-HOMOCYSTEINE, ...
Authors:Werten, S, Hudspeth, J, Rupp, B.
Deposit date:2023-10-24
Release date:2024-04-03
Last modified:2024-04-10
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Methyl transfer in psilocybin biosynthesis.
Nat Commun, 15, 2024
2ZQ7
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BU of 2zq7 by Molmil
Apo structure of Class A beta-lactamase Toho-1 E166A/R274N/R276N triple mutant
Descriptor: Beta-lactamase Toho-1, SULFATE ION
Authors:Shimamura, T, Nitanai, Y, Uchiyama, T, Ago, H, Matsuzawa, H, Miyano, M.
Deposit date:2008-08-07
Release date:2009-07-28
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Improvement of the Crystal Quality by the Surface Mutations on a Beta-Lactamase Toho-1
To be Published
1NLS
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BU of 1nls by Molmil
CONCANAVALIN A AND ITS BOUND SOLVENT AT 0.94A RESOLUTION
Descriptor: CALCIUM ION, CONCANAVALIN A, MANGANESE (II) ION
Authors:Deacon, A.M, Gleichmann, T, Helliwell, J.R, Kalb(Gilboa), A.J.
Deposit date:1997-01-28
Release date:1997-11-26
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:The Structure of Concanavalin a and its Bound Solvent Determined with Small-Molecule Accuracy at 0.94 A Resolution
J.Chem.Soc.,Faraday Trans., 93, 1997
3QMA
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BU of 3qma by Molmil
Blackfin tuna myoglobin imidazole complex, atomic resolution
Descriptor: 1,2-ETHANEDIOL, IMIDAZOLE, Myoglobin, ...
Authors:de Serrano, V.S, Rodriguez, M.M, Schreiter, E.R.
Deposit date:2011-02-03
Release date:2012-02-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:High Resolution Structures of Blackfin Tuna Myoglobin
To be Published
5RVI
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BU of 5rvi by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000084843283
Descriptor: CHLORZOXAZONE, Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-09-28
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
2GLK
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BU of 2glk by Molmil
High-resolution study of D-Xylose isomerase, 0.94A resolution.
Descriptor: GLYCEROL, MANGANESE (II) ION, Xylose isomerase
Authors:Katz, A.K, Carrell, H.L, Hanson, B.L, Harp, J.M, Glusker, J.P, Bunick, G.J.
Deposit date:2006-04-05
Release date:2006-05-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction.
Proc.Natl.Acad.Sci.Usa, 103, 2006
2UU8
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BU of 2uu8 by Molmil
X-ray structure of Ni, Ca concanavalin A at Ultra-high resolution (0. 94A)
Descriptor: CALCIUM ION, CONCANAVALIN, NICKEL (II) ION
Authors:Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R.
Deposit date:2007-03-01
Release date:2007-07-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
2GUD
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BU of 2gud by Molmil
Crystal structure of a complex of griffithsin with mannose at 0.94 A resolution
Descriptor: 1,2-ETHANEDIOL, SULFATE ION, alpha-D-mannopyranose, ...
Authors:Ziolkowska, N.E, Wlodawer, A.
Deposit date:2006-04-29
Release date:2006-08-01
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Domain-swapped structure of the potent antiviral protein griffithsin and its mode of carbohydrate binding.
Structure, 14, 2006
4QB3
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BU of 4qb3 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with Olinone
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
Authors:Plotnikov, A.N, Joshua, J, Zhou, M.-M.
Deposit date:2014-05-06
Release date:2015-04-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Selective chemical modulation of gene transcription favors oligodendrocyte lineage progression.
Chem.Biol., 21, 2014
2PPP
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BU of 2ppp by Molmil
Crystal structure of E60Q mutant of FKBP12
Descriptor: FK506-binding protein 1A
Authors:Szep, S, Park, S, VanDuyne, G.D, Saven, J.F.
Deposit date:2007-04-30
Release date:2008-09-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Structural coupling between FKBP12 and buried water.
Proteins, 74, 2009
3QR7
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BU of 3qr7 by Molmil
Crystal structure of the C-terminal fragment of the bacteriophage P2 membrane-piercing protein gpV
Descriptor: Baseplate assembly protein V, CALCIUM ION, CHLORIDE ION, ...
Authors:Browning, C, Shneider, M, Leiman, P.G.
Deposit date:2011-02-17
Release date:2012-02-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Phage pierces the host cell membrane with the iron-loaded spike.
Structure, 20, 2012
1KWF
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BU of 1kwf by Molmil
Atomic Resolution Structure of an Inverting Glycosidase in Complex with Substrate
Descriptor: Endoglucanase A, beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose
Authors:Guerin, D.M.A, Lascombe, M.-B, Costabel, M, Souchon, H, Lamzin, V, Beguin, P, Alzari, P.M.
Deposit date:2002-01-29
Release date:2002-03-13
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (0.94 Å)
Cite:Atomic (0.94 A) resolution structure of an inverting glycosidase in complex with substrate.
J.Mol.Biol., 316, 2002
6RZH
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BU of 6rzh by Molmil
Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative
Descriptor: (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3
Authors:Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T.
Deposit date:2019-06-13
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.947 Å)
Cite:Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.
Jacs Au, 1, 2021
6RH4
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BU of 6rh4 by Molmil
Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-nitrobenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-04-18
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.948 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
5R3C
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BU of 5r3c by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 36, DMSO-Free
Descriptor: Endothiapepsin
Authors:Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S.
Deposit date:2020-02-13
Release date:2020-06-03
Last modified:2020-07-08
Method:X-RAY DIFFRACTION (0.949 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
4MZC
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BU of 4mzc by Molmil
Atomic Resolution Structure of PfGrx1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin
Authors:Yogavel, M, Sharma, A.
Deposit date:2013-09-30
Release date:2013-10-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (0.949 Å)
Cite:Atomic resolution crystal structure of glutaredoxin 1 from Plasmodium falciparum and comparison with other glutaredoxins.
Acta Crystallogr.,Sect.D, 70, 2014
8B66
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BU of 8b66 by Molmil
Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Descriptor: 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-09-26
Release date:2023-10-11
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
6YTU
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BU of 6ytu by Molmil
Atomic-resolution structure of the coiled-coil dimerisation domain of human Arc
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Activity-regulated cytoskeleton-associated protein, CHLORIDE ION
Authors:Hallin, E.I, Touma, C, Bramham, C.R, Kursula, P.
Deposit date:2020-04-24
Release date:2021-03-03
Last modified:2021-05-12
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Arc self-association and formation of virus-like capsids are mediated by an N-terminal helical coil motif.
Febs J., 288, 2021
1MJ5
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BU of 1mj5 by Molmil
LINB (haloalkane dehalogenase) from sphingomonas paucimobilis UT26 at atomic resolution
Descriptor: 1,3,4,6-tetrachloro-1,4-cyclohexadiene hydrolase, CHLORIDE ION, MAGNESIUM ION
Authors:Oakley, A.J, Damborsky, J, Wilce, M.C.
Deposit date:2002-08-27
Release date:2003-08-27
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Crystal structure of haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26 at 0.95 A resolution: dynamics of catalytic residues.
Biochemistry, 43, 2004
4F19
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BU of 4f19 by Molmil
Subatomic resolution structure of a high affinity periplasmic phosphate-binding protein (PfluDING) bound with arsenate at pH 4.5
Descriptor: Putative alkaline phosphatase, hydrogen arsenate
Authors:Elias, M, Wellner, A, Goldin, K, Chabriere, E, Tawfik, D.S.
Deposit date:2012-05-06
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:The molecular basis of phosphate discrimination in arsenate-rich environments.
Nature, 491, 2012
1WY3
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BU of 1wy3 by Molmil
Chicken villin subdomain HP-35, K65(NLE), N68H, pH7.0
Descriptor: Villin
Authors:Chiu, T.K, Kubelka, J, Herbst-Irmer, R, Eaton, W.A, Hofrichter, J, Davies, D.R.
Deposit date:2005-02-04
Release date:2005-05-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:High-resolution x-ray crystal structures of the villin headpiece subdomain, an ultrafast folding protein.
Proc.Natl.Acad.Sci.Usa, 102, 2005

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