Header list of 1qld.pdb file
Complete list - 31 201 Bytes
HEADER XYLANASE 26-AUG-99 1QLD TITLE SOLUTION STRUCTURE OF TYPE X CBM COMPND MOL_ID: 1; COMPND 2 MOLECULE: XYLANASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: CELLULOSE BINDING DOMAIN; COMPND 5 SYNONYM: ENDO-1,4-BETA-XYLANASE A, XYLANASE A, 1,4-BETA-D-XYLAN COMPND 6 XYLANOHYDROLASE A; COMPND 7 EC: 3.2.1.8; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS; SOURCE 3 ORGANISM_TAXID: 294; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 6 OTHER_DETAILS: PSEUDOMONAS FLUORESCENS CELLULOSA KEYWDS XYLANASE, BETA STRANDS, ANTI PARALLEL BETA SHEETS, XYLAN DEGRADATION, KEYWDS 2 HYDROLASE, GLYCOSIDASE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR S.RAGHOTHAMA,P.J.SIMPSON,H.J.GILBERT,M.P.WILLIAMSON REVDAT 4 24-OCT-18 1QLD 1 SOURCE REVDAT 3 24-FEB-09 1QLD 1 VERSN REVDAT 2 14-SEP-00 1QLD 1 COMPND REVDAT 1 06-FEB-00 1QLD 0 JRNL AUTH S.RAGHOTHAMA,P.J.SIMPSON,L.SZABO,T.NAGY,H.J.GILBERT, JRNL AUTH 2 M.P.WILLIAMSON JRNL TITL SOLUTION STRUCTURE OF CBM10 CELLULOSE BINDING MODULE FROM JRNL TITL 2 PSEUDOMONAS XYLANASE A JRNL REF BIOCHEMISTRY V. 39 978 2000 JRNL REFN ISSN 0006-2960 JRNL PMID 10653641 JRNL DOI 10.1021/BI992163+ REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1QLD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-AUG-99. REMARK 100 THE DEPOSITION ID IS D_1290004049. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 323 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 100 MM NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 90% WATER / 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY; NOESY; DQF-COSY; E.COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : AN AVERAGE STRUCTURE OF 21 REMARK 210 LOWEST ENERGY STRUCTURES WAS REMARK 210 CALCULATED, WHICH WAS FURTHER REMARK 210 SUBJECTED TO RESTRAINED ENERGY REMARK 210 MINIMIZATION. REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS DETERMINED REMARK 210 USING STANDARD 2D HOMONUCLEAR TECHNIQUES. FOR THE ATOM RECORDS REMARK 210 THE VALUE GIVEN IN THE TEMPERATURE FACTOR COLUMN IS THE RMSD PER REMARK 210 ATOM TO THE MEAN POSITION. 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: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 HE3 TRP A 44 HA SER A 49 0.72 REMARK 500 CE3 TRP A 44 HA SER A 49 1.31 REMARK 500 CZ3 TRP A 44 N SER A 49 1.37 REMARK 500 HZ3 TRP A 44 N SER A 49 1.45 REMARK 500 HZ3 TRP A 44 OG SER A 49 1.48 REMARK 500 HZ3 TRP A 44 CB SER A 49 1.57 REMARK 500 CE3 TRP A 44 CA SER A 49 1.88 REMARK 500 CZ3 TRP A 44 C ARG A 48 1.90 REMARK 500 CZ3 TRP A 44 CA SER A 49 1.93 REMARK 500 CD2 TRP A 44 O ARG A 48 1.97 REMARK 500 CH2 TRP A 44 C ARG A 48 2.06 REMARK 500 CE3 TRP A 44 O ARG A 48 2.06 REMARK 500 CE3 TRP A 44 N SER A 49 2.08 REMARK 500 CH2 TRP A 44 N SER A 49 2.15 REMARK 500 CH2 TRP A 44 CA ARG A 48 2.18 REMARK 500 CE3 TRP A 44 C ARG A 48 2.19 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 ASN A 26 88.06 -59.10 REMARK 500 TYR A 28 28.47 31.81 REMARK 500 THR A 39 -9.39 -58.28 REMARK 500 ASN A 40 36.52 -87.12 REMARK 500 ALA A 52 172.42 -40.87 REMARK 500 ARG A 53 -82.45 -57.48 REMARK 500 CYS A 56 -76.24 -72.21 REMARK 500 ALA A 58 -35.03 -29.19 REMARK 500 GLN A 59 161.91 -43.01 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 ARG A 48 0.31 SIDE CHAIN REMARK 500 ARG A 53 0.30 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CT7 RELATED DB: PDB REMARK 900 THE NMR ENSEMBLE STRUCTURES FOR THIS ENTRY (1QLD) REMARK 900 RELATED ID: 1CLX RELATED DB: PDB REMARK 900 CATALYTIC CORE OF XYLANASE A, RESIDUES 264 - 611 REMARK 900 RELATED ID: 1XYS RELATED DB: PDB REMARK 900 CATALYTIC CORE OF XYLANASE A E246C MUTANT DBREF 1QLD A 21 69 UNP P14768 XYNA_PSEFL 180 228 SEQADV 1QLD MET A 20 UNP P14768 CLONING ARTIFACT SEQRES 1 A 50 MET GLY ASN GLN GLN CYS ASN TRP TYR GLY THR LEU TYR SEQRES 2 A 50 PRO LEU CYS VAL THR THR THR ASN GLY TRP GLY TRP GLU SEQRES 3 A 50 ASP GLN ARG SER CYS ILE ALA ARG SER THR CYS ALA ALA SEQRES 4 A 50 GLN PRO ALA PRO PHE GLY ILE VAL GLY SER GLY HELIX 1 1 ALA A 52 ALA A 57 1 6 SHEET 1 A 2 GLN A 24 TRP A 27 0 SHEET 2 A 2 THR A 30 PRO A 33 -1 N TYR A 32 O CYS A 25 SHEET 1 B 2 TRP A 42 GLU A 45 0 SHEET 2 B 2 ARG A 48 ILE A 51 -1 N CYS A 50 O GLY A 43 SSBOND 1 CYS A 25 CYS A 56 1555 1555 2.01 SSBOND 2 CYS A 35 CYS A 50 1555 1555 2.02 CISPEP 1 ALA A 61 PRO A 62 0 0.08 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
Complete list - 31 201 Bytes