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Crystal structure of JMJD2A complexed with bipyridyl inhibitor
Descriptor:	4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid, CHLORIDE ION, Lysine-specific demethylase 4A, ...
Authors:	King, O.N.F, Chang, K.-H, Rose, N.R, Clifton, I.J, McDonough, M.A, Schofield, C.J.
Deposit date:	2010-10-23
Release date:	2011-03-30
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (1.989 Å)
Cite:	Inhibition of histone demethylases by 4-carboxy-2,2'-bipyridyl compounds Chemmedchem, 6, 2011

1YCI

Factor inhibiting HIF-1 alpha in complex with N-(carboxycarbonyl)-D-phenylalanine
Descriptor:	FE (II) ION, Hypoxia-inducible factor 1 alpha inhibitor, N-(CARBOXYCARBONYL)-D-PHENYLALANINE, ...
Authors:	McDonough, M.A, Schofield, C.J.
Deposit date:	2004-12-22
Release date:	2005-05-31
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.7 Å)
Cite:	Selective inhibition of factor inhibiting hypoxia-inducible factor J.Am.Chem.Soc., 127, 2005

1OBN

ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-NO COMPLEX
Descriptor:	DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE, FE (II) ION, HYDROXYAMINE, ...
Authors:	Long, A.J, Clifton, I.J, Roach, P.L, Baldwin, J.E, Schofield, C.J, Rutledge, P.J.
Deposit date:	2003-01-31
Release date:	2004-02-02
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.3 Å)
Cite:	Structural Studies on the Reaction of Isopenicillin N Synthase with the Substrate Analogue Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Alpha-Aminobutyrate. Biochem.J., 372, 2003

1OC1

ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE COMPLEX
Descriptor:	DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE, FE (II) ION, ISOPENICILLIN N SYNTHETASE, ...
Authors:	Long, A.J, Clifton, I.J, Roach, P.L, Baldwin, J.E, Schofield, C.J, Rutledge, P.J.
Deposit date:	2003-02-03
Release date:	2004-02-02
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Structural Studies on the Reaction of Isopenicillin N Synthase with the Substrate Analogue Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Alpha-Aminobutyrate Biochem.J., 372, 2003

1HAY

Snapshots of serine protease catalysis: (B) acyl-enzyme intermediate between porcine pancreatic elastase and human beta-casomorphin-7 jumped to pH 10 for 10 seconds
Descriptor:	CALCIUM ION, ELASTASE 1, SULFATE ION
Authors:	Wilmouth, R.C, Edman, K, Neutze, R, Wright, P.A, Clifton, I.J, Schneider, T.R, Schofield, C.J, Hajdu, J.
Deposit date:	2001-04-10
Release date:	2001-08-02
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.7 Å)
Cite:	X-Ray Snapshots of Serine Protease Catalysis Reveal a Tetrahedral Intermediate Nat.Struct.Biol., 8, 2001

8BBB

IPNS H270A variant in complex with ACV exposed to O2
Descriptor:	Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-10-12
Release date:	2023-10-25
Method:	X-RAY DIFFRACTION (1.57 Å)
Cite:	IPNS H270A variant in complex with ACV exposed to O2 To Be Published

8BBA

IPNS H270N variant in complex with Fe and ACV under anaerobic conditions
Descriptor:	FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-10-12
Release date:	2023-10-25
Method:	X-RAY DIFFRACTION (1.5 Å)
Cite:	IPNS H270N variant in complex with Fe and ACV under anaerobic conditions To Be Published

8BB9

IPNS H270N variant in complex with Fe and ACV after O2 exposure
Descriptor:	FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-10-12
Release date:	2023-10-25
Method:	X-RAY DIFFRACTION (1.68 Å)
Cite:	IPNS H270N variant in complex with Fe and ACV after O2 exposure To Be Published

8BBD

IPNS H270Q variant in complex with ACV after O2 exposure
Descriptor:	Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-10-12
Release date:	2023-10-25
Method:	X-RAY DIFFRACTION (1.81 Å)
Cite:	IPNS H270Q variant in complex ACV after O2 exposure To Be Published

8BBC

IPNS H270A variant in complex with Fe and ACV under anaerobic conditions
Descriptor:	FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-10-12
Release date:	2023-10-25
Method:	X-RAY DIFFRACTION (1.71 Å)
Cite:	IPNS H270A variant in complex with Fe and ACV under anaerobic conditions To Be Published

1HAX

Snapshots of serine protease catalysis: (A) acyl-enzyme intermediate between porcine pancreatic elastase and human beta-casomorphin-7 at pH 5
Descriptor:	BETA-CASOMORPHIN-7, CALCIUM ION, ELASTASE 1, ...
Authors:	Wilmouth, R.C, Edman, K, Neutze, R, Wright, P.A, Clifton, I.J, Schneider, T.R, Schofield, C.J, Hajdu, J.
Deposit date:	2001-04-10
Release date:	2001-08-02
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	X-Ray Snapshots of Serine Protease Catalysis Reveal a Tetrahedral Intermediate Nat.Struct.Biol., 8, 2001

1HAZ

Snapshots of serine protease catalysis: (C) acyl-enzyme intermediate between porcine pancreatic elastase and human beta-casomorphin-7 jumped to pH 9 for 1 minute
Descriptor:	BETA-CASOMORPHIN-7, CALCIUM ION, ELASTASE 1, ...
Authors:	Wilmouth, R.C, Edman, K, Neutze, R, Wright, P.A, Clifton, I.J, Schneider, T.R, Schofield, C.J, Hajdu, J.
Deposit date:	2001-04-10
Release date:	2001-08-02
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.4 Å)
Cite:	X-Ray Snapshots of Serine Protease Catalysis Reveal a Tetrahedral Intermediate Nat.Struct.Biol., 8, 2001

1HJF

Alteration of the co-substrate selectivity of deacetoxycephalosporin C synthase: The role of arginine-258
Descriptor:	2-OXO-4-METHYLPENTANOIC ACID, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION
Authors:	Lee, H.J, Lloyd, M.D, Clifton, I.J, Harlos, K, Dubus, A, Baldwin, J.E, Frere, J.M, Schofield, C.J.
Deposit date:	2001-01-15
Release date:	2001-06-01
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Alteration of the 2-Oxoacid Cosubstrate Selectivity in Deacetoxycephalosporin C Synthase: The Role of Arginine-258 J.Biol.Chem., 276, 2001

8BK3

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with diepoxide ketone 1
Descriptor:	1,2-ETHANEDIOL, 1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone, DIMETHYL SULFOXIDE, ...
Authors:	de Munnik, M, Schofield, C.J.
Deposit date:	2022-11-08
Release date:	2023-11-22
Method:	X-RAY DIFFRACTION (2.15 Å)
Cite:	alpha beta , alpha ' beta '-Diepoxyketones are mechanism-based inhibitors of nucleophilic cysteine enzymes. Chem.Commun.(Camb.), 59, 2023

8BSY

IPNS H270D variant in complex with Fe and ACV after 30s O2 exposure
Descriptor:	FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-11-26
Release date:	2023-12-13
Method:	X-RAY DIFFRACTION (1.4 Å)
Cite:	IPNS H270D variant in complex with Fe and ACV after 30s O2 exposure To Be Published

8BSW

IPNS H270Q variant in complex with Fe and ACV under anaerobic conditions
Descriptor:	FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-11-29
Release date:	2023-12-13
Method:	X-RAY DIFFRACTION (1.58 Å)
Cite:	IPNS H270Q variant in complex with Fe and ACV under anaerobic conditions To Be Published

8BSX

IPNS H270D variant in complex with Fe and ACV after 10 min O2 exposure
Descriptor:	FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-11-26
Release date:	2023-12-13
Method:	X-RAY DIFFRACTION (1.38 Å)
Cite:	IPNS H270D variant in complex with Fe and ACV after 10 min O2 exposure To Be Published

8BSV

IPNS H270D variant in complex with Fe and ACV under anaerobic conditions
Descriptor:	FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:	Rabe, P, Schofield, C.J.
Deposit date:	2022-11-29
Release date:	2023-12-13
Method:	X-RAY DIFFRACTION (1.53 Å)
Cite:	IPNS H270D variant in complex with Fe and ACV under anaerobic conditions To Be Published

1HJG

Alteration of the co-substrate selectivity of deacetoxycephalosporin C synthase: The role of arginine-258
Descriptor:	3-METHYL-2-OXOBUTANOIC ACID, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION
Authors:	Lee, H.J, Lloyd, M.D, Clifton, I.J, Harlos, K, Dubus, A, Baldwin, J.E, Frere, J.M, Schofield, C.J.
Deposit date:	2001-01-15
Release date:	2001-06-01
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.5 Å)
Cite:	Alteration of the 2-Oxoacid Cosubstrate Selectivity in Deacetoxycephalosporin C Synthase: The Role of Arginine-258 J.Biol.Chem., 276, 2001

1E5H

DELTA-R307A DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH SUCCINATE AND CARBON DIOXIDE
Descriptor:	CARBON DIOXIDE, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION, ...
Authors:	Lee, H.J, Lloyd, M.D, Harlos, K, Clifton, I.J, Baldwin, J.E, Schofield, C.J.
Deposit date:	2000-07-26
Release date:	2001-07-26
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.96 Å)
Cite:	Kinetic and Crystallographic Studies on Deacetoxycephalosporin C Synthase (Daocs) J.Mol.Biol., 308, 2001

1IPS

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (MANGANESE COMPLEX)
Descriptor:	ISOPENICILLIN N SYNTHASE, MANGANESE (II) ION
Authors:	Roach, P.L, Clifton, I.J, Fulop, V, Harlos, K, Barton, G.J, Hajdu, J, Andersson, I, Schofield, C.J, Baldwin, J.E.
Deposit date:	1997-03-21
Release date:	1998-03-25
Last modified:	2024-02-07
Method:	X-RAY DIFFRACTION (2.5 Å)
Cite:	Crystal structure of isopenicillin N synthase is the first from a new structural family of enzymes. Nature, 375, 1995

1E5I

DELTA-R306 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH IRON AND 2-OXOGLUTARATE.
Descriptor:	2-OXOGLUTARIC ACID, DEACETOXYCEPHALOSPORIN C SYNTHASE, FE (II) ION
Authors:	Lee, H.J, Lloyd, M.D, Harlos, K, Clifton, I.J, Baldwin, J.E, Schofield, C.J.
Deposit date:	2000-07-26
Release date:	2001-07-26
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Kinetic and Crystallographic Studies on Deacetoxycephalosporin C Synthase (Daocs) J.Mol.Biol., 308, 2001

1GVG

Crystal Structure of Clavaminate Synthase with Nitric Oxide
Descriptor:	2-OXOGLUTARIC ACID, CLAVAMINATE SYNTHASE 1, DEOXYGUANIDINOPROCLAVAMINIC ACID, ...
Authors:	Zhang, Z.H, Ren, J, McKinnon, C.H, Clifton, I.J, Harlos, K, Schofield, C.J.
Deposit date:	2002-02-12
Release date:	2003-02-07
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (1.54 Å)
Cite:	Crystal Structure of a Clavaminate Synthase-Fe(II) -2-Oxoglutarate-Substrate-No Complex: Evidence for Metal Centered Rearrangements FEBS Lett., 517, 2002

1HB0

Snapshots of serine protease catalysis: (D) acyl-enzyme intermediate between porcine pancreatic elastase and human beta-casomorphin-7 jumped to pH 10 for 2 minutes
Descriptor:	CALCIUM ION, ELASTASE 1, SULFATE ION
Authors:	Wilmouth, R.C, Edman, K, Neutze, R, Wright, P.A, Clifton, I.J, Schneider, T.R, Schofield, C.J, Hajdu, J.
Deposit date:	2001-04-10
Release date:	2001-08-02
Last modified:	2023-12-13
Method:	X-RAY DIFFRACTION (2.05 Å)
Cite:	X-Ray Snapshots of Serine Protease Catalysis Reveal a Tetrahedral Intermediate Nat.Struct.Biol., 8, 2001

6QGV

HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with a Spiro[4.5]decanone inhibitor (JPHM-2-167)
Descriptor:	8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione, Egl nine homolog 1, GLYCEROL, ...
Authors:	Chowdhury, R, Holt-Martyn, J.P, Rahman, M.Z, Schofield, C.J.
Deposit date:	2019-01-13
Release date:	2020-02-05
Last modified:	2024-01-24
Method:	X-RAY DIFFRACTION (1.4 Å)
Cite:	Studies on spiro[4.5]decanone prolyl hydroxylase domain inhibitors. Medchemcomm, 10, 2019

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