CASP5 target classification

This report summarizes the Critical Assessment of Protein Structure Prediction (CASP5) target proteins, which included 67 experimental models submitted from various structural genomics efforts and independent research groups. Throughout this special issue, CASP5 targets are referred to with the identification numbers T0129–T0195. Several of these targets were excluded from the assessment for various reasons: T0164 and T0166 were cancelled by the organizers; T0131, T0144, T0158, T0163, T0171, T0175, and T0180 were not available in time; T0145 was “natively unfolded”; the T0139 structure became available before the target expired; and T0194 was solved for a different sequence than the one submitted. Table I outlines the sequence and structural information available for CASP5 proteins in the context of existing folds and evolutionary relationships. This information provided the basis for a domain‐based classification of the target structures into three assessment categories: comparative modeling (CM), fold recognition (FR), and new fold (NF). The FR category was further subdivided into homologues [FR(H)] and analogs [FR(A)] based on evolutionary considerations, and the overlap between assessment categories was classified as CM/FR(H) and FR(A)/NF. CASP5 domains are illustrated in Figure 1 . Examples of nontrivial links between CASP5 target domains and existing structures that support our classifications are provided. Proteins 2003;53:340–351. © 2003 Wiley‐Liss, Inc.

[1]  David C. Klein,et al.  The Structural Basis of Ordered Substrate Binding by Serotonin N-Acetyltransferase Enzyme Complex at 1.8 Å Resolution with a Bisubstrate Analog , 1999, Cell.

[2]  F. van den Akker Structural insights into the ligand binding domains of membrane bound guanylyl cyclases and natriuretic peptide receptors. , 2001, Journal of Molecular Biology.

[3]  D. Dunaway-Mariano,et al.  Swiveling-domain mechanism for enzymatic phosphotransfer between remote reaction sites. , 1996, Proceedings of the National Academy of Sciences of the United States of America.

[4]  D. Fremont,et al.  Crystal structure of the alpha appendage of AP-2 reveals a recruitment platform for clathrin-coat assembly. , 1999, Proceedings of the National Academy of Sciences of the United States of America.

[5]  Gerry McDermott,et al.  The structure of Escherichia coli cytosine deaminase. , 2002, Journal of molecular biology.

[6]  H. Schwab,et al.  EstB from Burkholderia gladioli: A novel esterase with a β‐lactamase fold reveals steric factors to discriminate between esterolytic and β‐lactam cleaving activity , 2002, Protein science : a publication of the Protein Society.

[7]  Paul R. Thompson,et al.  Crystal structures of homoserine dehydrogenase suggest a novel catalytic mechanism for oxidoreductases , 2000, Nature Structural Biology.

[8]  R M Esnouf,et al.  An extensively modified version of MolScript that includes greatly enhanced coloring capabilities. , 1997, Journal of molecular graphics & modelling.

[9]  R A Sayle,et al.  RASMOL: biomolecular graphics for all. , 1995, Trends in biochemical sciences.

[10]  Eugene I Shakhnovich,et al.  Expanding protein universe and its origin from the biological Big Bang , 2002, Proceedings of the National Academy of Sciences of the United States of America.

[11]  Xiaodong Cheng,et al.  The structure of bacteriophage T7 lysozyme, a zinc amidase and an inhibitor of T7 RNA polymerase. , 1994, Proceedings of the National Academy of Sciences of the United States of America.

[12]  C. Sander,et al.  Protein structure comparison by alignment of distance matrices. , 1993, Journal of molecular biology.

[13]  T. Bhat,et al.  The Protein Data Bank and the challenge of structural genomics , 2000, Nature Structural Biology.

[14]  Liisa Holm,et al.  DaliLite workbench for protein structure comparison , 2000, Bioinform..

[15]  A. Kuzin,et al.  The refined crystallographic structure of a DD-peptidase penicillin-target enzyme at 1.6 A resolution. , 1995, Journal of molecular biology.

[16]  R. Sternglanz,et al.  Crystal structure of the histone acetyltransferase Hpa2: A tetrameric member of the Gcn5-related N-acetyltransferase superfamily. , 1999, Journal of molecular biology.

[17]  Thomas L. Madden,et al.  Gapped BLAST and PSI-BLAST: a new generation of protein database search programs. , 1997, Nucleic acids research.

[18]  L. Pearl,et al.  Identification and Structural Characterization of the ATP/ADP-Binding Site in the Hsp90 Molecular Chaperone , 1997, Cell.

[19]  Keith S. Wilson,et al.  The X-ray structure of a cobalamin biosynthetic enzyme, cobalt-precorrin-4 methyltransferase , 1998, Nature Structural Biology.

[20]  E V Koonin,et al.  Phosphoesterase domains associated with DNA polymerases of diverse origins. , 1998, Nucleic acids research.

[21]  E. Myers,et al.  Basic local alignment search tool. , 1990, Journal of molecular biology.

[22]  H. Miziorko,et al.  The Structure of a Binary Complex between a Mammalian Mevalonate Kinase and ATP , 2002, The Journal of Biological Chemistry.

[23]  E V Koonin,et al.  SURVEY AND SUMMARY: holliday junction resolvases and related nucleases: identification of new families, phyletic distribution and evolutionary trajectories. , 2000, Nucleic acids research.

[24]  Haruki Nakamura,et al.  Atomic structure of the RuvC resolvase: A holliday junction-specific endonuclease from E. coli , 1994, Cell.

[25]  J. Frère,et al.  Evolution of an enzyme activity: crystallographic structure at 2-A resolution of cephalosporinase from the ampC gene of Enterobacter cloacae P99 and comparison with a class A penicillinase. , 1993, Proceedings of the National Academy of Sciences of the United States of America.

[26]  M H Saier,et al.  Structure of the histidine-containing phosphocarrier protein HPr from Bacillus subtilis at 2.0-A resolution. , 1992, Proceedings of the National Academy of Sciences of the United States of America.

[27]  D C Rees,et al.  Conformational variability in structures of the nitrogenase iron proteins from Azotobacter vinelandii and Clostridium pasteurianum. , 1998, Journal of molecular biology.

[28]  A Perrakis,et al.  Crystal Structure of Murine/Human Ubc9 Provides Insight into the Variability of the Ubiquitin-conjugating System* , 1997, The Journal of Biological Chemistry.

[29]  Lisa N Kinch,et al.  CASP5 assessment of fold recognition target predictions , 2003, Proteins.

[30]  Ann M Stock,et al.  Evidence of intradomain and interdomain flexibility in an OmpR/PhoB homolog from Thermotoga maritima. , 2002, Structure.

[31]  A G Murzin,et al.  SCOP: a structural classification of proteins database for the investigation of sequences and structures. , 1995, Journal of molecular biology.