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4PLB
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BU of 4plb by Molmil
Crystal Structure of S.A. gyrase-AM8191 complex
Descriptor: 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Chimera protein of DNA gyrase subunits B and A, DNA (5'-D(P*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ...
Authors:Lu, J, Patel, S, Soisson, S.
Deposit date:2014-05-16
Release date:2014-06-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad spectrum antibacterial agents.
Acs Med.Chem.Lett., 5, 2014
5BS3
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BU of 5bs3 by Molmil
Crystal Structure of S.A. gyrase in complex with Compound 7
Descriptor: (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one, DNA gyrase subunit A and B, DNA/RNA (5'-R(P*AP*GP*CP*CP*G)-D(P*T)-R(P*AP*GP*GP*GP*CP*CP*C)-D(P*T)-R(P*AP*CP*GP*GP*C)-D(P*T)-3'), ...
Authors:Lu, J, Patel, S, Soisson, S.
Deposit date:2015-06-01
Release date:2015-06-17
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Tricyclic 1,5-naphthyridinone oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad-spectrum antibacterial agents-SAR of left-hand-side moiety (Part-2).
Bioorg.Med.Chem.Lett., 25, 2015
6J1O
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BU of 6j1o by Molmil
Crystal structure of a SAM-dependent methyltransferase LepI from Aspergillus flavus
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, O-methyltransferase lepI, S-ADENOSYLMETHIONINE
Authors:Qiu, S, Wei, C.
Deposit date:2018-12-28
Release date:2019-05-01
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Deciphering the regulatory and catalytic mechanisms of an unusual SAM-dependent enzyme.
Signal Transduct Target Ther, 4, 2019
6J46
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BU of 6j46 by Molmil
LepI-SAH complex structure
Descriptor: O-methyltransferase lepI, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Qiu, S, Wei, C.
Deposit date:2019-01-08
Release date:2019-05-01
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.621 Å)
Cite:Deciphering the regulatory and catalytic mechanisms of an unusual SAM-dependent enzyme.
Signal Transduct Target Ther, 4, 2019
6J24
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BU of 6j24 by Molmil
Crystal structure of a SAM-dependent methyltransferase LepI in complex with its substrate
Descriptor: (3~{S},4'~{R},4'~{a}~{S},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione, O-methyltransferase, S-ADENOSYLMETHIONINE
Authors:Qiu, S, Wei, C.
Deposit date:2018-12-30
Release date:2019-05-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.244 Å)
Cite:Deciphering the regulatory and catalytic mechanisms of an unusual SAM-dependent enzyme.
Signal Transduct Target Ther, 4, 2019
3T8M
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BU of 3t8m by Molmil
Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform
Descriptor: N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Murray, J.M, Wiesmann, C.
Deposit date:2011-08-01
Release date:2011-11-16
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform
To be Published
8IF8
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BU of 8if8 by Molmil
Arabinosyltransferase AftA
Descriptor: CALCIUM ION, Galactan 5-O-arabinofuranosyltransferase
Authors:Gong, Y.C, Rao, Z.H, Zhang, L.
Deposit date:2023-02-17
Release date:2023-05-31
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structure of the priming arabinosyltransferase AftA required for AG biosynthesis of Mycobacterium tuberculosis.
Proc.Natl.Acad.Sci.USA, 120, 2023
7DZ2
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BU of 7dz2 by Molmil
Crystal structures of D-allulose 3-epimerase from Sinorhizobium fredii
Descriptor: D-tagatose 3-epimerase, MAGNESIUM ION, SULFATE ION
Authors:Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
Deposit date:2021-01-23
Release date:2022-08-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Substantial Improvement of an Epimerase for the Synthesis of D-Allulose by Biosensor-Based High-Throughput Microdroplet Screening
Angew.Chem.Int.Ed.Engl., 2023
7DZ3
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BU of 7dz3 by Molmil
Crystal structures of D-allulose 3-epimerase with D-fructose from Sinorhizobium fredii
Descriptor: D-fructose, D-tagatose 3-epimerase, MAGNESIUM ION
Authors:Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
Deposit date:2021-01-23
Release date:2022-08-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Substantial Improvement of an Epimerase for the Synthesis of D-Allulose by Biosensor-Based High-Throughput Microdroplet Screening
Angew.Chem.Int.Ed.Engl., 2023
7DZ4
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BU of 7dz4 by Molmil
Crystal structures of D-allulose 3-epimerase with D-tagatose from Sinorhizobium fredii
Descriptor: D-tagatose, D-tagatose 3-epimerase, MAGNESIUM ION
Authors:Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
Deposit date:2021-01-23
Release date:2022-08-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Substantial Improvement of an Epimerase for the Synthesis of D-Allulose by Biosensor-Based High-Throughput Microdroplet Screening
Angew.Chem.Int.Ed.Engl., 2023
7DZ6
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BU of 7dz6 by Molmil
Crystal structures of D-allulose 3-epimerase with D-allulose from Sinorhizobium fredii
Descriptor: D-psicose, D-tagatose 3-epimerase, MAGNESIUM ION
Authors:Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
Deposit date:2021-01-23
Release date:2022-08-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Substantial Improvement of an Epimerase for the Synthesis of D-Allulose by Biosensor-Based High-Throughput Microdroplet Screening
Angew.Chem.Int.Ed.Engl., 2023
7DZ5
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BU of 7dz5 by Molmil
Crystal structures of D-allulose 3-epimerase with D-sorbose from Sinorhizobium fredii
Descriptor: D-sorbose, D-tagatose 3-epimerase, MAGNESIUM ION, ...
Authors:Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M.
Deposit date:2021-01-23
Release date:2022-08-03
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substantial Improvement of an Epimerase for the Synthesis of D-Allulose by Biosensor-Based High-Throughput Microdroplet Screening
Angew.Chem.Int.Ed.Engl., 2023
5IKN
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BU of 5ikn by Molmil
Crystal Structure of the T7 Replisome in the Absence of DNA
Descriptor: DNA primase/helicase, DNA-directed DNA polymerase, Thioredoxin-1
Authors:Wallen, J.R, Ellenberger, T.
Deposit date:2016-03-03
Release date:2016-12-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (4.802 Å)
Cite:Hybrid Methods Reveal Multiple Flexibly Linked DNA Polymerases within the Bacteriophage T7 Replisome.
Structure, 25, 2017
4UEB
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BU of 4ueb by Molmil
Complex of D. melanogaster eIF4E with a designed 4E-binding protein (Form II)
Descriptor: DESIGNED 4E-BP, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E
Authors:Peter, D, Weichenrieder, O.
Deposit date:2014-12-16
Release date:2015-02-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Molecular Architecture of 4E-BP Translational Inhibitors Bound to Eif4E.
Mol.Cell, 57, 2015
4UE9
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BU of 4ue9 by Molmil
Complex of D. melanogaster eIF4E with the 4E-binding protein 4E-T
Descriptor: EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E TRANSPORTER
Authors:Peter, D, Weichenrieder, O.
Deposit date:2014-12-16
Release date:2015-02-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Molecular Architecture of 4E-BP Translational Inhibitors Bound to Eif4E.
Mol.Cell, 57, 2015
4UEA
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BU of 4uea by Molmil
Complex of D. melanogaster eIF4E with a designed 4E-binding protein (Form I)
Descriptor: DESIGNED 4E-BP, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E
Authors:Peter, D, Weichenrieder, O.
Deposit date:2014-12-16
Release date:2015-02-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Molecular Architecture of 4E-BP Translational Inhibitors Bound to Eif4E.
Mol.Cell, 57, 2015
4UEC
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BU of 4uec by Molmil
Complex of D. melanogaster eIF4E with eIF4G and cap analog
Descriptor: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, EUKARYOTIC TRANSLATION INITIATION FACTOR 4G, ...
Authors:Peter, D, Weichenrieder, O.
Deposit date:2014-12-16
Release date:2015-02-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular Architecture of 4E-BP Translational Inhibitors Bound to Eif4E.
Mol.Cell, 57, 2015
4UED
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BU of 4ued by Molmil
Complex of human eIF4E with the 4E binding protein 4E-BP1
Descriptor: EUKARYOTIC TRANSLATION FACTOR 4E-BINDING PROTEIN 1, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E
Authors:Peter, D, Weichenrieder, O.
Deposit date:2014-12-16
Release date:2015-02-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Molecular Architecture of 4E-BP Translational Inhibitors Bound to Eif4E.
Mol.Cell, 57, 2015
4UE8
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BU of 4ue8 by Molmil
Complex of D. melanogaster eIF4E with the 4E binding protein Thor
Descriptor: 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 4E-BINDING PROTEIN THOR, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, ...
Authors:Peter, D, Weichenrieder, O.
Deposit date:2014-12-16
Release date:2015-02-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Molecular Architecture of 4E-BP Translational Inhibitors Bound to Eif4E.
Mol.Cell, 57, 2015
7DZ9
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BU of 7dz9 by Molmil
MbnABC complex
Descriptor: FE (III) ION, MbnA, MbnB, ...
Authors:Chao, D, Dan, Z, Yijun, G, Wei, C.
Deposit date:2021-01-25
Release date:2022-03-16
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure and catalytic mechanism of the MbnBC holoenzyme required for methanobactin biosynthesis.
Cell Res., 32, 2022
7FC0
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BU of 7fc0 by Molmil
Reconstitution of MbnABC complex from Rugamonas rubra ATCC-43154 (GroupIII)
Descriptor: FE (III) ION, Methanobactin biosynthesis cassette protein MbnB, Methanobactin biosynthesis cassette protein MbnC, ...
Authors:Chao, D, Zhaolin, L, Shoujie, L, Li, Z, Dan, Z, Ying, J, Wei, C.
Deposit date:2021-07-13
Release date:2022-03-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.643 Å)
Cite:Crystal structure and catalytic mechanism of the MbnBC holoenzyme required for methanobactin biosynthesis.
Cell Res., 32, 2022
5W86
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BU of 5w86 by Molmil
CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 7)
Descriptor: 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2017-06-21
Release date:2017-10-11
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
4U81
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BU of 4u81 by Molmil
MEK1 Kinase bound to small molecule inhibitor G659
Descriptor: 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Robarge, K.D, Ultsch, M.H, Weismann, C.
Deposit date:2014-07-31
Release date:2014-09-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
4U80
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BU of 4u80 by Molmil
MEK 1 kinase bound to G799
Descriptor: 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Ultsch, M.H, Robarge, K.D, Weismann, C.
Deposit date:2014-07-31
Release date:2014-09-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
7EFS
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BU of 7efs by Molmil
Fructose-bisphosphate aldolase in Artemisia sieversiana pollen
Descriptor: Fructose-bisphosphate aldolase
Authors:Li, Z, Wei, C, Ji Fu, W, Zhi Qiang, X.
Deposit date:2021-03-23
Release date:2022-03-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of fructose-bisphosphate aldose as a novel type of major allergen from Artemisia pollen
To Be Published

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