Header list of 1aiw.pdb file
Complete list - 25 20 Bytes
HEADER CELLULOSE DEGRADATION 30-APR-97 1AIW
TITLE NMR STRUCTURES OF THE CELLULOSE-BINDING DOMAIN OF THE ENDOGLUCANASE Z
TITLE 2 FROM ERWINIA CHRYSANTHEMI, 23 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ENDOGLUCANASE Z;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: C-TERMINAL CELLULOSE-BINDING DOMAIN;
COMPND 5 SYNONYM: CBDEGZ;
COMPND 6 EC: 3.2.1.4;
COMPND 7 ENGINEERED: YES;
COMPND 8 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ERWINIA CHRYSANTHEMI;
SOURCE 3 ORGANISM_TAXID: 198628;
SOURCE 4 STRAIN: 3937;
SOURCE 5 CELL_LINE: BL21;
SOURCE 6 CELLULAR_LOCATION: SECRETED;
SOURCE 7 GENE: CELZ;
SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 10 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);
SOURCE 11 EXPRESSION_SYSTEM_CELLULAR_LOCATION: EXTRACELLULAR;
SOURCE 12 EXPRESSION_SYSTEM_VECTOR: M/A;
SOURCE 13 EXPRESSION_SYSTEM_PLASMID: PET22;
SOURCE 14 EXPRESSION_SYSTEM_GENE: PMIA2
KEYWDS CELLULOSE DEGRADATION, ENDOGLUCANASE, CELLULOSE-BINDING DOMAIN,
KEYWDS 2 ERWINIA CHRYSANTHEMI
EXPDTA SOLUTION NMR
NUMMDL 23
AUTHOR E.BRUN,F.MORIAUD,P.GANS,M.J.BLACKLEDGE,F.BARRAS,D.MARION
REVDAT 3 13-JUL-11 1AIW 1 VERSN
REVDAT 2 24-FEB-09 1AIW 1 VERSN
REVDAT 1 06-MAY-98 1AIW 0
JRNL AUTH E.BRUN,F.MORIAUD,P.GANS,M.J.BLACKLEDGE,F.BARRAS,D.MARION
JRNL TITL SOLUTION STRUCTURE OF THE CELLULOSE-BINDING DOMAIN OF THE
JRNL TITL 2 ENDOGLUCANASE Z SECRETED BY ERWINIA CHRYSANTHEMI.
JRNL REF BIOCHEMISTRY V. 36 16074 1997
JRNL REFN ISSN 0006-2960
JRNL PMID 9405041
JRNL DOI 10.1021/BI9718494
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH E.BRUN,P.GANS,D.MARION,F.BARRAS
REMARK 1 TITL OVERPRODUCTION, PURIFICATION AND CHARACTERIZATION OF THE
REMARK 1 TITL 2 CELLULOSE-BINDING DOMAIN OF THE ERWINIA CHRYSANTHEMI
REMARK 1 TITL 3 SECRETED ENDOGLUCANASE EGZ
REMARK 1 REF EUR.J.BIOCHEM. V. 231 142 1995
REMARK 1 REFN ISSN 0014-2956
REMARK 1 REFERENCE 2
REMARK 1 AUTH I.BORTOLI-GERMAN,E.BRUN,B.PY,M.CHIPPAUX,F.BARRAS
REMARK 1 TITL PERIPLASMIC DISULPHIDE BOND FORMATION IS ESSENTIAL FOR
REMARK 1 TITL 2 CELLULASE SECRETION BY THE PLANT PATHOGEN ERWINIA
REMARK 1 TITL 3 CHRYSANTHEMI
REMARK 1 REF MOL.MICROBIOL. V. 11 545 1994
REMARK 1 REFN ISSN 0950-382X
REMARK 1 REFERENCE 3
REMARK 1 AUTH B.PY,I.BORTOLI-GERMAN,J.HAIECH,M.CHIPPAUX,F.BARRAS
REMARK 1 TITL CELLULASE EGZ OF ERWINIA CHRYSANTHEMI: STRUCTURAL
REMARK 1 TITL 2 ORGANIZATION AND IMPORTANCE OF HIS98 AND GLU133 RESIDUES FOR
REMARK 1 TITL 3 CATALYSIS
REMARK 1 REF PROTEIN ENG. V. 4 325 1991
REMARK 1 REFN ISSN 0269-2139
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER
REMARK 3 AUTHORS : BIOSYM
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1AIW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : 4.6
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; TOCSY; NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX 600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : BIOSYM DISCOVER DISCOVER
REMARK 210 METHOD USED : SIMULATED ANNEALING, RESTRAINED
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 23
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 7 TRP A 43 CA - CB - CG ANGL. DEV. = 16.3 DEGREES
REMARK 500 21 VAL A 33 CA - CB - CG2 ANGL. DEV. = 9.7 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 CYS A 4 -60.12 -125.58
REMARK 500 1 ALA A 5 -66.40 161.64
REMARK 500 1 ASN A 6 25.42 -154.11
REMARK 500 1 PRO A 11 33.82 -89.93
REMARK 500 1 ASP A 17 -43.06 154.47
REMARK 500 1 THR A 24 -12.38 -150.46
REMARK 500 1 HIS A 25 174.29 179.06
REMARK 500 1 LYS A 35 81.77 39.09
REMARK 500 1 TRP A 43 -69.85 -143.07
REMARK 500 1 ALA A 46 32.01 -143.01
REMARK 500 1 SER A 47 -103.86 -84.02
REMARK 500 1 ASP A 52 -111.20 42.51
REMARK 500 1 SER A 53 -72.24 59.65
REMARK 500 1 SER A 54 38.65 -173.65
REMARK 500 2 ALA A 5 -51.45 -20.59
REMARK 500 2 ASN A 8 105.13 -29.51
REMARK 500 2 PRO A 11 43.25 -99.61
REMARK 500 2 ASP A 17 -42.97 162.92
REMARK 500 2 THR A 24 -17.43 -152.23
REMARK 500 2 HIS A 25 150.48 177.31
REMARK 500 2 TYR A 34 147.18 174.66
REMARK 500 2 TRP A 43 -141.27 -145.13
REMARK 500 2 ASP A 52 -79.88 -170.19
REMARK 500 3 CYS A 4 80.97 -68.71
REMARK 500 3 PRO A 11 33.11 -97.03
REMARK 500 3 SER A 15 -72.17 -90.81
REMARK 500 3 LYS A 16 -157.03 48.83
REMARK 500 3 GLN A 22 103.48 -55.87
REMARK 500 3 LYS A 35 83.76 30.52
REMARK 500 3 TRP A 43 -72.15 -140.39
REMARK 500 3 ALA A 46 40.05 -142.96
REMARK 500 3 VAL A 48 110.90 -36.76
REMARK 500 3 SER A 51 47.76 -81.13
REMARK 500 3 ASP A 52 -117.27 -164.92
REMARK 500 4 CYS A 4 27.70 45.68
REMARK 500 4 ASN A 8 98.40 -54.76
REMARK 500 4 PRO A 11 31.93 -91.70
REMARK 500 4 TRP A 13 164.03 -49.91
REMARK 500 4 ASP A 17 -44.63 168.26
REMARK 500 4 TRP A 18 178.30 -58.08
REMARK 500 4 THR A 24 4.52 -151.09
REMARK 500 4 TYR A 34 141.93 -172.10
REMARK 500 4 LYS A 35 73.05 24.64
REMARK 500 4 TRP A 43 -74.18 -142.57
REMARK 500 4 TYR A 44 119.58 -160.21
REMARK 500 4 ASP A 52 -43.41 -145.07
REMARK 500 5 PRO A 11 30.20 -95.81
REMARK 500 5 TRP A 13 159.36 -49.69
REMARK 500 5 THR A 24 -7.62 -141.66
REMARK 500 5 HIS A 25 170.77 176.00
REMARK 500
REMARK 500 THIS ENTRY HAS 253 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 TYR A 10 0.08 SIDE CHAIN
REMARK 500 1 TYR A 44 0.10 SIDE CHAIN
REMARK 500 2 TYR A 34 0.10 SIDE CHAIN
REMARK 500 2 TYR A 44 0.10 SIDE CHAIN
REMARK 500 3 TYR A 34 0.12 SIDE CHAIN
REMARK 500 4 TYR A 39 0.06 SIDE CHAIN
REMARK 500 6 TYR A 39 0.09 SIDE CHAIN
REMARK 500 7 TYR A 39 0.10 SIDE CHAIN
REMARK 500 7 TYR A 44 0.10 SIDE CHAIN
REMARK 500 8 TYR A 39 0.09 SIDE CHAIN
REMARK 500 10 TYR A 44 0.10 SIDE CHAIN
REMARK 500 11 TYR A 44 0.11 SIDE CHAIN
REMARK 500 12 TYR A 39 0.07 SIDE CHAIN
REMARK 500 16 TYR A 44 0.10 SIDE CHAIN
REMARK 500 17 TYR A 44 0.12 SIDE CHAIN
REMARK 500 18 TYR A 10 0.07 SIDE CHAIN
REMARK 500 18 TYR A 34 0.07 SIDE CHAIN
REMARK 500 19 TYR A 44 0.07 SIDE CHAIN
REMARK 500 21 TYR A 34 0.07 SIDE CHAIN
REMARK 500 22 TYR A 10 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
REMARK 500 23 TRP A 18 23.1 L L OUTSIDE RANGE
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: S1
REMARK 800 EVIDENCE_CODE: UNKNOWN
REMARK 800 SITE_DESCRIPTION: PUTATIVE CELLULOSE-BINDING SITE.
DBREF 1AIW A 3 62 UNP P07103 GUNZ_ERWCH 367 426
SEQRES 1 A 62 MET GLY ASP CYS ALA ASN ALA ASN VAL TYR PRO ASN TRP
SEQRES 2 A 62 VAL SER LYS ASP TRP ALA GLY GLY GLN PRO THR HIS ASN
SEQRES 3 A 62 GLU ALA GLY GLN SER ILE VAL TYR LYS GLY ASN LEU TYR
SEQRES 4 A 62 THR ALA ASN TRP TYR THR ALA SER VAL PRO GLY SER ASP
SEQRES 5 A 62 SER SER TRP THR GLN VAL GLY SER CYS ASN
SHEET 1 A 3 SER A 31 TYR A 34 0
SHEET 2 A 3 ASN A 37 ALA A 41 -1 N TYR A 39 O ILE A 32
SHEET 3 A 3 TRP A 55 SER A 60 -1 N GLY A 59 O LEU A 38
SSBOND 1 CYS A 4 CYS A 61 1555 1555 2.09
CISPEP 1 TYR A 10 PRO A 11 1 1.93
CISPEP 2 TYR A 10 PRO A 11 2 -0.12
CISPEP 3 TYR A 10 PRO A 11 3 -0.28
CISPEP 4 TYR A 10 PRO A 11 4 0.79
CISPEP 5 TYR A 10 PRO A 11 5 -0.57
CISPEP 6 TYR A 10 PRO A 11 6 1.36
CISPEP 7 TYR A 10 PRO A 11 7 1.11
CISPEP 8 TYR A 10 PRO A 11 8 1.26
CISPEP 9 TYR A 10 PRO A 11 9 0.12
CISPEP 10 TYR A 10 PRO A 11 10 -0.16
CISPEP 11 TYR A 10 PRO A 11 11 0.41
CISPEP 12 TYR A 10 PRO A 11 12 0.58
CISPEP 13 TYR A 10 PRO A 11 13 -0.03
CISPEP 14 TYR A 10 PRO A 11 14 -0.58
CISPEP 15 TYR A 10 PRO A 11 15 0.59
CISPEP 16 TYR A 10 PRO A 11 16 0.31
CISPEP 17 TYR A 10 PRO A 11 17 0.28
CISPEP 18 TYR A 10 PRO A 11 18 0.81
CISPEP 19 TYR A 10 PRO A 11 19 -1.04
CISPEP 20 TYR A 10 PRO A 11 20 0.55
CISPEP 21 TYR A 10 PRO A 11 21 0.88
CISPEP 22 TYR A 10 PRO A 11 22 1.57
CISPEP 23 TYR A 10 PRO A 11 23 0.26
SITE 1 S1 2 TRP A 43 TYR A 44
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - 25 20 Bytes