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7ZKA
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BU of 7zka by Molmil
ABCB1 V978C mutant (mABCB1) in the outward facing state bound to AAC
Descriptor: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ...
Authors:Parey, K, Januliene, D, Gewering, T, Urbatsch, I, Zhang, Q, Moeller, A.
Deposit date:2022-04-12
Release date:2023-04-26
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
6NNJ
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BU of 6nnj by Molmil
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to CH31 scFv in Complex with Crystallization Chaperones 3H109L Fab and 35O22 scFv at 3.1 Angstrom
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 35O22 scFv heavy chain, ...
Authors:Lai, Y.-T, Kwong, P.D.
Deposit date:2019-01-15
Release date:2019-02-27
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Improvement of antibody functionality by structure-guided paratope engraftment.
Nat Commun, 10, 2019
7ZK5
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BU of 7zk5 by Molmil
ABCB1 L335C mutant (mABCB1) in the outward facing state bound to AAC
Descriptor: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ...
Authors:Parey, K, Januliene, D, Gewering, T, Moeller, A.
Deposit date:2022-04-12
Release date:2023-04-26
Last modified:2024-11-20
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
7ZK9
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BU of 7zk9 by Molmil
ABCB1 L971C mutant (mABCB1) in the inward facing state
Descriptor: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ATP-dependent translocase ABCB1
Authors:Parey, K, Januliene, D, Gewering, T, Zhang, Q, Moeller, A.
Deposit date:2022-04-12
Release date:2023-04-26
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
6DO8
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BU of 6do8 by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 2 mM Mg2+ and 200 mM K+ for 80 s at 21 C
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*AP*TP*GP*T)-3'), GLYCEROL, ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.414 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
6DOE
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BU of 6doe by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 2 mM Mg2+ and 200 mM K+ for 420 s at 21 C
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*AP*TP*GP*T)-3'), GLYCEROL, ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.451 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
6DPH
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BU of 6dph by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 E188A in Complex with an RNA/DNA Hybrid: Reaction in 2 mM Mn2+ and 200 mM K+ for 120 s at 21 C
Descriptor: 1,2-ETHANEDIOL, 5'-R(*AP*CP*AP*U)-3' portion of intact RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), 5'-R(P*CP*G)-3' portion of intact RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.339 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
5DNW
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BU of 5dnw by Molmil
Crystal structure of KAI2-like protein from Striga (apo state 1)
Descriptor: 1,2-ETHANEDIOL, FORMIC ACID, SODIUM ION, ...
Authors:Xu, Y, Miyakawa, T, Nakamura, A, Tanokura, M.
Deposit date:2015-09-10
Release date:2016-08-17
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structural basis of unique ligand specificity of KAI2-like protein from parasitic weed Striga hermonthica
Sci Rep, 6, 2016
5ZRL
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BU of 5zrl by Molmil
M. smegmatis antimutator protein MutT2 in complex with CDP
Descriptor: 1,2-ETHANEDIOL, CYTIDINE-5'-DIPHOSPHATE, Putative mutator protein MutT2/NUDIX hydrolase
Authors:Singh, A, Arif, S.M, Sang, P.B, Varshney, U, Vijayan, M.
Deposit date:2018-04-24
Release date:2019-04-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Structural insights into the specificity and catalytic mechanism of mycobacterial nucleotide pool sanitizing enzyme MutT2.
J.Struct.Biol., 204, 2018
7ZK8
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BU of 7zk8 by Molmil
ABCB1 L971C mutant (mABCB1) in the outward facing state bound to AAC
Descriptor: (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ...
Authors:Parey, K, Januliene, D, Gewering, T, Moeller, A.
Deposit date:2022-04-12
Release date:2023-04-26
Last modified:2024-11-13
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
5TC0
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BU of 5tc0 by Molmil
Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate
Descriptor: N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide, Tyrosine-protein kinase Mer
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2016-09-13
Release date:2017-01-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
7T7Q
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BU of 7t7q by Molmil
R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with tNADPH
Descriptor: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ...
Authors:Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L.
Deposit date:2021-12-15
Release date:2022-02-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Plos Comput.Biol., 18, 2022
1K1X
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BU of 1k1x by Molmil
Crystal structure of 4-alpha-glucanotransferase from thermococcus litoralis
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-ALPHA-GLUCANOTRANSFERASE, CALCIUM ION
Authors:Imamura, H, Fushinobu, S, Kumasaka, T, Yamamoto, M, Jeon, B.S, Wakagi, T, Matsuzawa, H.
Deposit date:2001-09-26
Release date:2003-06-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structures of 4-alpha-glucanotransferase from Thermococcus litoralis and its complex with an inhibitor
J.BIOL.CHEM., 278, 2003
5TD2
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BU of 5td2 by Molmil
Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate
Descriptor: N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide, Tyrosine-protein kinase Mer
Authors:Hoffman, I.D, Lawson, J.D.
Deposit date:2016-09-16
Release date:2017-01-25
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
9BJT
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BU of 9bjt by Molmil
X-ray crystal structure of Y62F Thermothelomyces thermophilus polysaccharide monooxygenase 9E
Descriptor: 1,2-ETHANEDIOL, COPPER (II) ION, Glycoside hydrolase family 61 protein, ...
Authors:Thomas, W.C, Sayler, R.I, Marletta, M.A.
Deposit date:2024-04-25
Release date:2024-12-18
Last modified:2025-01-22
Method:X-RAY DIFFRACTION (3 Å)
Cite:Electron transfer in polysaccharide monooxygenase catalysis.
Proc.Natl.Acad.Sci.USA, 122, 2025
6DOF
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BU of 6dof by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 2 mM Mg2+ and 200 mM K+ for 540 s at 21 C
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*AP*TP*GP*T)-3'), GLYCEROL, ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.433 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
6DPA
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BU of 6dpa by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 in Complex with an RNA/DNA Hybrid: Reaction in 4 mM Mn2+ and 200 mM K+ for 40 s at 21 C
Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*AP*TP*GP*T)-3'), GLYCEROL, ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.489 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
5ZVX
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BU of 5zvx by Molmil
Crystal structure of K86A mutant of phosphomannose isomerase from Salmonella typhimurium
Descriptor: 1,2-ETHANEDIOL, Mannose-6-phosphate isomerase, ZINC ION
Authors:Bangera, M, Murthy, M.R.N.
Deposit date:2018-05-13
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and functional insights into phosphomannose isomerase: the role of zinc and catalytic residues.
Acta Crystallogr D Struct Biol, 75, 2019
5K6Q
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BU of 5k6q by Molmil
Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase catalytic subunit
Descriptor: 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Acetolactate synthase, ...
Authors:Garcia, M.D, Wang, J.-G, Lonhienne, T, Guddat, L.W.
Deposit date:2016-05-25
Release date:2017-05-31
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.952 Å)
Cite:Crystal structure of plant acetohydroxyacid synthase, the target for several commercial herbicides.
FEBS J., 284, 2017
9BJS
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BU of 9bjs by Molmil
X-ray crystal structure of Y62W Thermothelomyces thermophilus polysaccharide monooxygenase 9E
Descriptor: 1,2-ETHANEDIOL, ACETIC ACID, COPPER (II) ION, ...
Authors:Thomas, W.C, Sayler, R.I, Marletta, M.A.
Deposit date:2024-04-25
Release date:2024-12-18
Last modified:2025-01-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Electron transfer in polysaccharide monooxygenase catalysis.
Proc.Natl.Acad.Sci.USA, 122, 2025
9BJR
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BU of 9bjr by Molmil
X-ray crystal structure of Y168F variant Thermothelomyces thermophilus polysaccharide monooxygenase 9E
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, COPPER (II) ION, ...
Authors:Thomas, W.C, Sayler, R.I, Marletta, M.A.
Deposit date:2024-04-25
Release date:2024-12-18
Last modified:2025-01-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Electron transfer in polysaccharide monooxygenase catalysis.
Proc.Natl.Acad.Sci.USA, 122, 2025
6DPL
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BU of 6dpl by Molmil
Crystal Structure of Bacillus Halodurans Ribonuclease H1 K196A in Complex with an RNA/DNA Hybrid: Reaction in 10 mM Mg2+ and 200 mM Rb+ for 720 s at 21 C
Descriptor: 1,2-ETHANEDIOL, 5'-R(*AP*CP*AP*U)-3' portion of cleaved RNA 5'-R(*AP*CP*AP*UP*CP*G)-3', 5'-R(P*CP*G)-3' portion of cleaved RNA (5'-R(*AP*CP*AP*UP*CP*G)-3'), ...
Authors:Samara, N.L, Yang, W.
Deposit date:2018-06-09
Release date:2018-08-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Cation trafficking propels RNA hydrolysis.
Nat. Struct. Mol. Biol., 25, 2018
9BJQ
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BU of 9bjq by Molmil
X-ray crystal structure of wild-type Thermothelomyces thermophilus polysaccharide monooxygenase 9E
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, COPPER (II) ION, ...
Authors:Thomas, W.C, Sayler, R.I, Marletta, M.A.
Deposit date:2024-04-25
Release date:2024-12-18
Last modified:2025-01-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Electron transfer in polysaccharide monooxygenase catalysis.
Proc.Natl.Acad.Sci.USA, 122, 2025
5DTJ
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BU of 5dtj by Molmil
Crystal Structure of dfp-inhibited mouse acetylcholinesterase in complex with the reactivator SP-134
Descriptor: 1-[5-(2,4-dichlorophenoxy)pentyl]-1H-imidazole, Acetylcholinesterase
Authors:Tran, T.H, Tong, L.
Deposit date:2015-09-18
Release date:2015-10-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Discovery of New Classes of Compounds that Reactivate Acetylcholinesterase Inhibited by Organophosphates.
Chembiochem, 16, 2015
4WJK
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BU of 4wjk by Molmil
Metal Ion and Ligand Binding of Integrin
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:Xia, W, Springer, T.A.
Deposit date:2014-09-30
Release date:2014-12-03
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Metal ion and ligand binding of integrin alpha 5 beta 1.
Proc.Natl.Acad.Sci.USA, 111, 2014

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