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6OCU
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BU of 6ocu by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29
Descriptor: 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-03-25
Release date:2019-12-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
7K6N
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BU of 7k6n by Molmil
Crystal structure of PI3Kalpha selective Inhibitor 11-1575
Descriptor: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
Authors:Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
Deposit date:2020-09-21
Release date:2021-01-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
6OCO
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BU of 6oco by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6
Descriptor: 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-03-25
Release date:2019-12-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
8FIS
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BU of 8fis by Molmil
Structure of Bispecific CAP256V2LS-J3 Fab in complex with BG505 DS-SOSIP.664
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ...
Authors:Gorman, J, Kwong, P.D.
Deposit date:2022-12-16
Release date:2023-02-01
Last modified:2023-02-15
Method:ELECTRON MICROSCOPY (3.18 Å)
Cite:Bispecific antibody CAP256.J3LS targets V2-apex and CD4-binding sites with high breadth and potency.
Mabs, 15, 2023
4XL8
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BU of 4xl8 by Molmil
Crystal Structure of Human Adenovirus 52 Short Fiber Knob in Complex with 2-O-Methyl-5-N-Acetylneuraminic Acid
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid, ...
Authors:Stehle, T, Liaci, A.M.
Deposit date:2015-01-13
Release date:2015-01-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Human Adenovirus 52 Uses Sialic Acid-containing Glycoproteins and the Coxsackie and Adenovirus Receptor for Binding to Target Cells.
Plos Pathog., 11, 2015
6VG1
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BU of 6vg1 by Molmil
xenopus protocadherin 8.1 EC1-6
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Harrison, O.J, Brasch, B, Shapiro, L.S.
Deposit date:2020-01-07
Release date:2020-03-11
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Family-wide Structural and Biophysical Analysis of Binding Interactions among Non-clustered delta-Protocadherins.
Cell Rep, 30, 2020
5K9J
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BU of 5k9j by Molmil
Crystal structure of multidonor HV6-1-class broadly neutralizing Influenza A antibody 56.a.09 isolated following H5 immunization.
Descriptor: 56.a.09 heavy chain, 56.a.09 light chain, POLYETHYLENE GLYCOL (N=34)
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-05-31
Release date:2016-07-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.904 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
5K9K
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BU of 5k9k by Molmil
Crystal structure of multidonor HV6-1-class broadly neutralizing Influenza A antibody 56.a.09 in complex with Hemagglutinin Hong Kong 1968.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 56.a.09 Heavy chain, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-05-31
Release date:2016-12-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
5K8Q
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BU of 5k8q by Molmil
Crystal Structure of Calcium-loaded Calmodulin in complex with STRA6 CaMBP2-site peptide.
Descriptor: CALCIUM ION, Calmodulin, IMIDAZOLE, ...
Authors:Stowe, S.D, Clarke, O.B, Cavalier, M.C, Godoy-Ruiz, R, Mancia, F, Weber, D.J.
Deposit date:2016-05-30
Release date:2016-08-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.739 Å)
Cite:Structure of the STRA6 receptor for retinol uptake.
Science, 353, 2016
5KAN
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BU of 5kan by Molmil
Crystal structure of multidonor HV1-18-class broadly neutralizing Influenza A antibody 16.g.07 in complex with A/Hong Kong/1-4-MA21-1/1968 (H3N2) Hemagglutinin
Descriptor: 16.g.07 Heavy chain, 16.g.07 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2016-11-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.785 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell(Cambridge,Mass.), 166, 2016
5KAQ
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BU of 5kaq by Molmil
Crystal structure of broadly neutralizing Influenza A antibody 31.a.83 in complex with Hemagglutinin Hong Kong 1968.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 31.A.83 FAB HEAVY CHAIN, ANTIBODY 31.A.83 FAB LIGHT CHAIN, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2017-02-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.514 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
5KH5
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BU of 5kh5 by Molmil
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) IN COMPLEX WITH ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Descriptor: Isoprenyl transferase, ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
Authors:Concha, N.O.
Deposit date:2016-06-14
Release date:2016-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.
J.Med.Chem., 59, 2016
7JWY
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BU of 7jwy by Molmil
Structure of SARS-CoV-2 spike at pH 4.5
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein
Authors:Zhou, T, Tsybovsky, Y, Kwong, P.D.
Deposit date:2020-08-26
Release date:2020-11-25
Last modified:2021-12-15
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains.
Cell Host Microbe, 28, 2020
5K9O
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BU of 5k9o by Molmil
Crystal structure of multidonor HV1-18+HD3-9 class broadly neutralizing Influenza A antibody 31.b.09 in complex with Hemagglutinin H1 A/California/04/2009
Descriptor: 31.b.09 Heavy Fv, 31.b.09 Light Fv, Hemagglutinin, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2016-12-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.387 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
5K9Q
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BU of 5k9q by Molmil
Crystal structure of multidonor HV1-18-class broadly neutralizing Influenza A antibody 16.a.26 in complex with A/Hong Kong/1-4-MA21-1/1968 (H3N2) Hemagglutinin
Descriptor: 16.a.26 Heavy chain, 16.a.26 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2016-11-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.503 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell(Cambridge,Mass.), 166, 2016
5KH4
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BU of 5kh4 by Molmil
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) with FARNESYL DIPHOSPHATE
Descriptor: FARNESYL DIPHOSPHATE, Isoprenyl transferase
Authors:Concha, N.O.
Deposit date:2016-06-14
Release date:2016-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.
J.Med.Chem., 59, 2016
5KH2
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BU of 5kh2 by Molmil
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS)
Descriptor: Isoprenyl transferase
Authors:Concha, N.O.
Deposit date:2016-06-14
Release date:2016-07-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.
J.Med.Chem., 59, 2016
5DT1
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BU of 5dt1 by Molmil
Crystal structure of human Fab CAP256-VRC26.25, a potent V1V2-directed HIV-1 broadly neutralizing antibody
Descriptor: Fab Heavy chain of broadly neutralizing antibody VRC26.25, Fab Light chain of broadly neutralizing antibody VRC26.25, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Gorman, J, Kwong, P.D.
Deposit date:2015-09-17
Release date:2015-10-21
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.954 Å)
Cite:New Member of the V1V2-Directed CAP256-VRC26 Lineage That Shows Increased Breadth and Exceptional Potency.
J.Virol., 90, 2015
5ESV
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BU of 5esv by Molmil
Crystal Structure of Broadly Neutralizing Antibody CH03, Isolated from Donor CH0219, in Complex with Scaffolded Trimeric HIV-1 Env V1V2 Domain from the Clade C Superinfecting Strain of Donor CAP256.
Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Gorman, J, Yang, M, Kwong, P.D.
Deposit date:2015-11-17
Release date:2015-12-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.105 Å)
Cite:Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design.
Nat.Struct.Mol.Biol., 23, 2016
8G4T
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BU of 8g4t by Molmil
Vaccine-elicited human antibody 2C09 in complex with HIV-1 envelope trimer BG505 DS-SOSIP
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein BG505 DS-SOSIP gp120, ...
Authors:Wang, S, Kwong, P.D.
Deposit date:2023-02-10
Release date:2023-07-12
Last modified:2023-07-26
Method:ELECTRON MICROSCOPY (2.81 Å)
Cite:HIV-1 neutralizing antibodies elicited in humans by a prefusion-stabilized envelope trimer form a reproducible class targeting fusion peptide.
Cell Rep, 42, 2023
6BF4
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BU of 6bf4 by Molmil
Crystal Structure of HIV-1 Clade AE Strain CNE55 gp120 Core in Complex with Neutralizing Antibody VRC-PG05 that Targets the Center of the Silent Face on the Outer Domain of gp120
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:Zhou, T, Kwong, P.D.
Deposit date:2017-10-25
Release date:2018-03-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.382 Å)
Cite:A Neutralizing Antibody Recognizing Primarily N-Linked Glycan Targets the Silent Face of the HIV Envelope.
Immunity, 48, 2018
5ESZ
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BU of 5esz by Molmil
Crystal Structure of Broadly Neutralizing Antibody CH04, Isolated from Donor CH0219, in Complex with Scaffolded Trimeric HIV-1 Env V1V2 Domain from the Clade AE Strain A244
Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CH04 Heavy Chain, ...
Authors:Gorman, J, Yang, M, Kwong, P.D.
Deposit date:2015-11-17
Release date:2015-12-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (4.191 Å)
Cite:Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design.
Nat. Struct. Mol. Biol., 23, 2016
5SY1
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BU of 5sy1 by Molmil
Structure of the STRA6 receptor for retinol uptake in complex with calmodulin
Descriptor: CALCIUM ION, CHOLESTEROL, Calmodulin, ...
Authors:Clarke, O.B, Chen, Y, Mancia, F.
Deposit date:2016-08-10
Release date:2016-08-24
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Structure of the STRA6 receptor for retinol uptake.
Science, 353, 2016
5GSW
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BU of 5gsw by Molmil
Crystal structure of EV71 3C in complex with N69S 1.8k
Descriptor: 3C protein, ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Authors:Wang, Y.
Deposit date:2016-08-17
Release date:2017-05-31
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:Structure of the Enterovirus 71 3C Protease in Complex with NK-1.8k and Indications for the Development of Antienterovirus Protease Inhibitor
Antimicrob. Agents Chemother., 61, 2017
5GSO
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BU of 5gso by Molmil
Crystal Structures of EV71 3C Protease in complex with NK-1.8k
Descriptor: 3C protein, ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Authors:Wang, Y.
Deposit date:2016-08-16
Release date:2017-05-31
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of the Enterovirus 71 3C Protease in Complex with NK-1.8k and Indications for the Development of Antienterovirus Protease Inhibitor
Antimicrob. Agents Chemother., 61, 2017

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