7BKO
 
 | | Crystal structure of CHK1 complex with compound 9 | | Descriptor: | 1H-pyrazolo[3,4-d]pyrimidin-4-amine, Serine/threonine-protein kinase Chk1 | | Authors: | Baker, L.M, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BJR
 | | Crystal structure of CHK1-10pt-mutant complex with compound 18 | | Descriptor: | 4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BJX
 | | Crystal structure of CHK1-10pt-mutant complex with compound 26 | | Descriptor: | 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BJJ
 | | Crystal structure of CHK1-10pt-mutant complex with compound 9 | | Descriptor: | 1H-pyrazolo[3,4-d]pyrimidin-4-amine, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BJO
 | | Crystal structure of CHK1-10pt-mutant complex with compound 13 | | Descriptor: | 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BK1
 | | Crystal structure of CHK1-10pt-mutant complex with compound 32 | | Descriptor: | 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BK2
 | | Crystal structure of CHK1-10pt-mutant complex with compound 44 | | Descriptor: | 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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2WWP
 | | Crystal structure of the human lipocalin-type prostaglandin D synthase | | Descriptor: | CHLORIDE ION, PROSTAGLANDIN-H2 D-ISOMERASE, THIOCYANATE ION | | Authors: | Roos, A.K, Tresaugues, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotyenova, T, Kotzch, A, Kraulis, P, Markova, N, Moche, M, Nielsen, T.K, Nyman, T, Persson, C, Schuler, H, Schutz, P, Siponen, M.I, Svensson, L, Thorsell, A.G, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-26 | | Release date: | 2010-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Dynamic Insights Into Substrate Binding and Catalysis of Human Lipocalin Prostaglandin D Synthase.
J.Lipid Res., 54, 2013
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3E84
 | | Structure-function Analysis of 2-Keto-3-deoxy-D-glycero-D-galacto-nononate-9-phosphate (KDN) Phosphatase Defines a New Clad Within the Type C0 HAD Subfamily | | Descriptor: | 1,2-ETHANEDIOL, Acylneuraminate cytidylyltransferase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lu, Z, Wang, L, Dunaway-Mariano, D, Allen, K.N. | | Deposit date: | 2008-08-19 | | Release date: | 2008-11-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Function Analysis of 2-Keto-3-deoxy-D-glycero-D-galactonononate-9-phosphate Phosphatase Defines Specificity Elements in Type C0 Haloalkanoate Dehalogenase Family Members.
J.Biol.Chem., 284, 2009
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4N17
 | | Crystal structure of a TRAP periplasmic solute binding protein from Burkholderia ambifaria (BAM_6123), Target EFI-510059, With bound beta-D-galacturonate | | Descriptor: | CALCIUM ION, CHLORIDE ION, TRAP dicarboxylate transporter, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-10-03 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4N91
 | | Crystal structure of a trap periplasmic solute binding protein from anaerococcus prevotii dsm 20548 (Apre_1383), target EFI-510023, with bound alpha/beta d-glucuronate | | Descriptor: | CHLORIDE ION, TETRAETHYLENE GLYCOL, TRAP dicarboxylate transporter, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-10-18 | | Release date: | 2013-11-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4OVP
 | | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM SULFITOBACTER sp. NAS-14.1, TARGET EFI-510292, WITH BOUND ALPHA-D-MANURONATE | | Descriptor: | C4-dicarboxylate transport system substrate-binding protein, alpha-D-mannopyranuronic acid | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4OVQ
 | | CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM ROSEOBACTER DENITRIFICANS, TARGET EFI-510230, WITH BOUND BETA-D-GLUCURONATE | | Descriptor: | CHLORIDE ION, TRAP dicarboxylate ABC transporter, substrate-binding protein, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-12-11 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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4NGU
 | | Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio alaskensis G20 (Dde_1548), Target EFI-510103, with bound D-Ala-D-Ala | | Descriptor: | CHLORIDE ION, D-ALANINE, SULFATE ION, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-11-02 | | Release date: | 2013-12-04 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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1W9X
 | | Bacillus halmapalus alpha amylase | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, ALPHA AMYLASE, CALCIUM ION, ... | | Authors: | Davies, G.J, Brzozowski, A.M, Dauter, Z, Rasmussen, M.D, Borchert, T.V, Wilson, K.S. | | Deposit date: | 2004-10-20 | | Release date: | 2005-02-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of a Bacillus Halmapalus Family 13 Alpha-Amylase, Bha, in Complex with an Acarbose-Derived Nonasaccharide at 2.1 A Resolution
Acta Crystallogr.,Sect.D, 61, 2005
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1WBL
 | | WINGED BEAN LECTIN COMPLEXED WITH METHYL-ALPHA-D-GALACTOSE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Prabu, M.M, Sankaranarayanan, R, Puri, K.D, Sharma, V, Surolia, A, Vijayan, M, Suguna, K. | | Deposit date: | 1997-04-04 | | Release date: | 1998-04-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Carbohydrate specificity and quaternary association in basic winged bean lectin: X-ray analysis of the lectin at 2.5 A resolution.
J.Mol.Biol., 276, 1998
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4BLB
 | | Crystal structure of a human Suppressor of fused (SUFU)-GLI1p complex | | Descriptor: | MALTOSE-BINDING PERIPLASMIC PROTEIN, SUPPRESSOR OF FUSED HOMOLOG, ZINC FINGER PROTEIN GLI1, ... | | Authors: | Cherry, A.L, Finta, C, Karlstrom, M, De Sanctis, D, Toftgard, R, Jovine, L. | | Deposit date: | 2013-05-02 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis of Sufu-GLI Interaction in Hedgehog Signalling Regulation
Acta Crystallogr.,Sect.D, 69, 2013
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1G2W
 | | E177S MUTANT OF THE PYRIDOXAL-5'-PHOSPHATE ENZYME D-AMINO ACID AMINOTRANSFERASE | | Descriptor: | ACETATE ION, D-ALANINE AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Lepore, B.W, Ringe, D. | | Deposit date: | 2000-10-21 | | Release date: | 2000-11-15 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Studies on an Active Site Residue, E177, That Affects Binding of the Coenzyme in D-Amino Acid Transaminase, and Mechanistic Studies on a Suicide Substrate
Biochemistry and Molecular Biology of Vitamin B6 and PQQ-dependent Proteins, 10th Annual International Symposium on Vitamin B6, 2000
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4BLD
 | | Crystal structure of a human Suppressor of fused (SUFU)-GLI3p complex | | Descriptor: | MALTOSE-BINDING PERIPLASMIC PROTEIN, SUPPRESSOR OF FUSED HOMOLOG, TRANSCRIPTIONAL ACTIVATOR GLI3, ... | | Authors: | Cherry, A.L, Finta, C, Karlstrom, M, De Sanctis, D, Toftgard, R, Jovine, L. | | Deposit date: | 2013-05-02 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | Structural Basis of Sufu-GLI Interaction in Hedgehog Signalling Regulation
Acta Crystallogr.,Sect.D, 69, 2013
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4OIA
 | | Crystal Structure of ICAM-5 D1-D4 ectodomain fragment, Space Group P4322 | | 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: | Recacha, R, Jimenez, D, Tian, L, Barredo, R, Ghamberg, C, Casasnovas, J.M. | | Deposit date: | 2014-01-19 | | Release date: | 2014-07-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Crystal structures of an ICAM-5 ectodomain fragment show electrostatic-based homophilic adhesions.
Acta Crystallogr.,Sect.D, 70, 2014
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1IGB
 | | AEROMONAS PROTEOLYTICA AMINOPEPTIDASE COMPLEXED WITH THE INHIBITOR PARA-IODO-D-PHENYLALANINE HYDROXAMATE | | Descriptor: | AMINOPEPTIDASE, PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID, ZINC ION | | Authors: | Chevrier, B, D'Orchymont, H, Schalk, C, Tarnus, C, Moras, D. | | Deposit date: | 1996-02-27 | | Release date: | 1996-08-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The structure of the Aeromonas proteolytica aminopeptidase complexed with a hydroxamate inhibitor. Involvement in catalysis of Glu151 and two zinc ions of the co-catalytic unit.
Eur.J.Biochem., 237, 1996
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4MJL
 | | Crystal Structure of myo-inositol dehydrogenase from Lactobacillus casei in complex with NAD and D-chiro-inositol | | Descriptor: | (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL, GLYCEROL, Inositol 2-dehydrogenase/D-chiro-inositol 3-dehydrogenase, ... | | Authors: | Bertwistle, D, Sanders, D.A.R, Palmer, D.R.J. | | Deposit date: | 2013-09-03 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of myo-inositol dehydrogenase from Lactobacillus casei in complex with NAD and D-chiro-inositol
To be Published
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4N15
 | | Crystal structure of a TRAP periplasmic solute binding protein from Burkholderia ambifaria (BAM_6123), Target EFI-510059, with bound beta-D-glucuronate | | Descriptor: | MAGNESIUM ION, TRAP dicarboxylate transporter, DctP subunit, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Zhao, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Jacobson, M.P, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-10-03 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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1IYI
 | | Crystal structure of hematopoietic prostaglandin D synthase | | Descriptor: | CALCIUM ION, GLUTATHIONE, HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE | | Authors: | Inoue, T. | | Deposit date: | 2002-08-26 | | Release date: | 2003-04-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanism of metal activation of human hematopoietic prostaglandin D synthase
NAT.STRUCT.BIOL., 10, 2003
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4E8Y
 | | Crystal Structure of Burkholderia cenocepacia HldA in Complex with an ATP-competitive Inhibitor | | Descriptor: | 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose, CHLORIDE ION, D-beta-D-heptose 7-phosphate kinase, ... | | Authors: | Lee, T.-W, Verhey, T.B, Junop, M.S. | | Deposit date: | 2012-03-20 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural-functional studies of Burkholderia cenocepacia D-glycero-beta-D-manno-heptose 7-phosphate kinase (HldA) and characterization of inhibitors with antibiotic adjuvant and antivirulence properties.
J.Med.Chem., 56, 2013
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