Header list of 1g6e.pdb file
Complete list - c 21 2 Bytes
HEADER ANTIFUNGAL PROTEIN 04-NOV-00 1G6E
TITLE ANTIFUNGAL PROTEIN FROM STREPTOMYCES TENDAE TU901, 30-CONFORMERS
TITLE 2 ENSEMBLE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ANTIFUNGAL PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: AFP1;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES TENDAE;
SOURCE 3 ORGANISM_TAXID: 1932;
SOURCE 4 STRAIN: TU901;
SOURCE 5 GENE: AFP;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET11A(NOVAGEN)
KEYWDS ALL-BETA, TWO ANTIPARALLEL BETA-SHEETS, PARALLEL BETA-SANDWICH,
KEYWDS 2 ANTIFUNGAL PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR R.CAMPOS-OLIVAS,C.BORMANN,I.HOERR,G.JUNG,A.M.GRONENBORN
REVDAT 6 21-DEC-22 1G6E 1 SEQADV
REVDAT 5 23-FEB-22 1G6E 1 REMARK
REVDAT 4 24-FEB-09 1G6E 1 VERSN
REVDAT 3 01-APR-03 1G6E 1 JRNL
REVDAT 2 13-JUN-01 1G6E 1 JRNL REMARK
REVDAT 1 28-MAR-01 1G6E 0
JRNL AUTH R.CAMPOS-OLIVAS,I.HORR,C.BORMANN,G.JUNG,A.M.GRONENBORN
JRNL TITL SOLUTION STRUCTURE, BACKBONE DYNAMICS AND CHITIN BINDING OF
JRNL TITL 2 THE ANTI-FUNGAL PROTEIN FROM STREPTOMYCES TENDAE TU901.
JRNL REF J.MOL.BIOL. V. 308 765 2001
JRNL REFN ISSN 0022-2836
JRNL PMID 11350173
JRNL DOI 10.1006/JMBI.2001.4622
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE X.X, DYANA 1.5
REMARK 3 AUTHORS : DELAGLIO (NMRPIPE), GUENTERT (DYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1G6E COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-NOV-00.
REMARK 100 THE DEPOSITION ID IS D_1000012290.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293; 277
REMARK 210 PH : 8.0; 8.0
REMARK 210 IONIC STRENGTH : 0.32 M; 0.32 M
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5-0.8 MM AFP1 [U-99% 15N; U
REMARK 210 -10% 13C] 20 MM PHOSPHATE, PH
REMARK 210 8.0. 0.1 M NACL. 0.02 MM EDTA.
REMARK 210 0.01% NAN3.; 0.5-0.8 MM AFP1 [U-
REMARK 210 99% 15N; U-10% 13C] 20 MM
REMARK 210 PHOSPHATE, PH 8.0. 0.1 M NACL.
REMARK 210 0.02 MM EDTA. 0.01% NAN3.; 0.5-
REMARK 210 0.8 MM AFP1 [U-99% 15N; U-13C]
REMARK 210 20 MM PHOSPHATE, PH 8.0. 0.1 M
REMARK 210 NACL. 0.02 MM EDTA. 0.01% NAN3.;
REMARK 210 0.5-0.8 MM AFP1 [U-99% 15N; U-
REMARK 210 13C] 20 MM PHOSPHATE, PH 8.0.
REMARK 210 0.1 M NACL. 0.02 MM EDTA. 0.01%
REMARK 210 NAN3.
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY; HNHA; HNHB; 4D_
REMARK 210 13C-SEPARATED_NOESY; HN(CO)CG_
REMARK 210 AROM/HNCG_AROM
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ; 800
REMARK 210 MHZ
REMARK 210 SPECTROMETER MODEL : DMX; DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 4.1.1, DYANA 1.5
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS WITH
REMARK 210 DYANA.
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
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: 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 H GLY A 38 O ILE A 78 0.66
REMARK 500 CD2 TYR A 37 HB2 GLU A 80 0.83
REMARK 500 H VAL A 39 H ILE A 78 0.90
REMARK 500 HH TYR A 37 OE1 GLU A 80 0.90
REMARK 500 HB VAL A 39 HG13 ILE A 78 0.93
REMARK 500 OH TYR A 37 OE1 GLU A 80 0.96
REMARK 500 HG21 ILE A 2 HG2 MET A 32 1.06
REMARK 500 HB ILE A 36 HG13 ILE A 81 1.06
REMARK 500 HG21 VAL A 34 HG13 ILE A 84 1.06
REMARK 500 H ILE A 36 H ILE A 81 1.07
REMARK 500 H VAL A 34 HA SER A 83 1.10
REMARK 500 CE1 TYR A 37 HG3 GLU A 80 1.15
REMARK 500 HA PRO A 33 HG SER A 83 1.15
REMARK 500 HB ILE A 36 CG1 ILE A 81 1.15
REMARK 500 HB ILE A 36 HG12 ILE A 81 1.18
REMARK 500 CD1 TYR A 37 HG3 GLU A 80 1.20
REMARK 500 HA ALA A 29 HG21 ILE A 86 1.27
REMARK 500 N VAL A 39 H ILE A 78 1.28
REMARK 500 HA TRP A 41 O TRP A 73 1.32
REMARK 500 HB2 GLN A 54 HD13 LEU A 82 1.32
REMARK 500 HB1 ALA A 35 OE2 GLU A 80 1.36
REMARK 500 CZ TYR A 37 OE1 GLU A 80 1.37
REMARK 500 HA ALA A 35 O ILE A 81 1.38
REMARK 500 CE2 TYR A 37 HB2 GLU A 80 1.39
REMARK 500 HB3 TYR A 37 O HIS A 79 1.46
REMARK 500 HB VAL A 39 CG1 ILE A 78 1.50
REMARK 500 O GLY A 45 H ASN A 47 1.53
REMARK 500 CZ TYR A 37 CD GLU A 80 1.56
REMARK 500 N GLY A 38 O ILE A 78 1.56
REMARK 500 H VAL A 39 N ILE A 78 1.57
REMARK 500 H ILE A 36 N ILE A 81 1.58
REMARK 500 OH TYR A 37 CD GLU A 80 1.59
REMARK 500 N ILE A 36 H ILE A 81 1.59
REMARK 500 CE1 TYR A 37 CG GLU A 80 1.87
REMARK 500 CD2 TYR A 37 CB GLU A 80 1.89
REMARK 500 CE2 TYR A 37 CB GLU A 80 1.92
REMARK 500 CZ TYR A 37 CG GLU A 80 1.94
REMARK 500 CB TYR A 37 O HIS A 79 1.95
REMARK 500 CE2 TYR A 37 OE1 GLU A 80 1.96
REMARK 500 O VAL A 34 O LEU A 82 2.08
REMARK 500 CE1 TYR A 37 CD GLU A 80 2.10
REMARK 500 CA TYR A 37 O HIS A 79 2.11
REMARK 500 CB ALA A 35 OE2 GLU A 80 2.14
REMARK 500 CA TRP A 41 O TRP A 73 2.16
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 ASP A 6 34.65 -91.10
REMARK 500 1 CYS A 7 94.53 48.67
REMARK 500 1 SER A 11 54.12 -179.82
REMARK 500 1 GLU A 19 62.20 67.55
REMARK 500 1 ASN A 28 145.45 66.75
REMARK 500 1 SER A 44 83.18 -155.89
REMARK 500 1 ASN A 46 56.75 -67.38
REMARK 500 1 PRO A 60 48.27 -72.38
REMARK 500 1 PRO A 75 -87.85 -72.40
REMARK 500 1 HIS A 77 98.02 66.83
REMARK 500 1 HIS A 79 -75.55 -51.55
REMARK 500 2 ASP A 6 30.57 -89.47
REMARK 500 2 CYS A 7 103.08 54.30
REMARK 500 2 GLU A 9 -96.60 172.60
REMARK 500 2 ASN A 10 172.04 173.62
REMARK 500 2 SER A 11 92.42 38.56
REMARK 500 2 ASN A 28 146.30 65.07
REMARK 500 2 SER A 44 83.59 -156.02
REMARK 500 2 ASN A 46 56.57 -66.67
REMARK 500 2 PRO A 60 47.52 -72.39
REMARK 500 2 PRO A 75 -88.96 -72.37
REMARK 500 2 HIS A 77 93.08 65.72
REMARK 500 2 HIS A 79 -76.78 -52.09
REMARK 500 3 ASP A 6 34.84 -92.09
REMARK 500 3 CYS A 7 100.06 52.21
REMARK 500 3 GLU A 9 -82.36 167.87
REMARK 500 3 ASN A 10 161.96 155.02
REMARK 500 3 SER A 11 93.60 46.22
REMARK 500 3 GLU A 19 83.87 56.17
REMARK 500 3 ASN A 28 144.19 67.90
REMARK 500 3 SER A 44 83.82 -156.33
REMARK 500 3 ASN A 46 56.24 -67.39
REMARK 500 3 PRO A 60 46.58 -72.29
REMARK 500 3 PRO A 75 -85.83 -72.40
REMARK 500 3 HIS A 77 90.75 65.90
REMARK 500 3 HIS A 79 -78.67 -50.68
REMARK 500 4 ASP A 6 37.44 -92.54
REMARK 500 4 CYS A 7 86.51 44.13
REMARK 500 4 ASN A 10 73.07 83.04
REMARK 500 4 SER A 11 52.49 177.70
REMARK 500 4 ASN A 28 146.25 65.56
REMARK 500 4 SER A 44 83.46 -155.53
REMARK 500 4 ASN A 46 57.62 -65.74
REMARK 500 4 PRO A 60 49.33 -72.41
REMARK 500 4 PRO A 75 -82.87 -72.34
REMARK 500 4 HIS A 77 94.25 66.16
REMARK 500 4 HIS A 79 -76.58 -41.21
REMARK 500 5 ASP A 6 37.14 -91.25
REMARK 500 5 CYS A 7 95.03 57.57
REMARK 500 5 SER A 11 88.43 66.15
REMARK 500
REMARK 500 THIS ENTRY HAS 360 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4833 RELATED DB: BMRB
REMARK 900 1H, 13C, AND 15N ASSIGNMENTS FOR THE ANTIFUNGAL PROTEIN FROM
REMARK 900 STREPTOMYCES TENDAE TU901
REMARK 900 RELATED ID: 1GH5 RELATED DB: PDB
REMARK 900 MINIMIZED AVERAGE STRUCTURE
DBREF 1G6E A 2 87 UNP Q9RCK8 Q9RCK8_STRTE 43 128
SEQADV 1G6E MET A 1 UNP Q9RCK8 INITIATING METHIONINE
SEQRES 1 A 87 MET ILE ASN ARG THR ASP CYS ASN GLU ASN SER TYR LEU
SEQRES 2 A 87 GLU ILE HIS ASN ASN GLU GLY ARG ASP THR LEU CYS PHE
SEQRES 3 A 87 ALA ASN ALA GLY THR MET PRO VAL ALA ILE TYR GLY VAL
SEQRES 4 A 87 ASN TRP VAL GLU SER GLY ASN ASN VAL VAL THR LEU GLN
SEQRES 5 A 87 PHE GLN ARG ASN LEU SER ASP PRO ARG LEU GLU THR ILE
SEQRES 6 A 87 THR LEU GLN LYS TRP GLY SER TRP ASN PRO GLY HIS ILE
SEQRES 7 A 87 HIS GLU ILE LEU SER ILE ARG ILE TYR
SHEET 1 A 5 ARG A 4 THR A 5 0
SHEET 2 A 5 ASP A 22 PHE A 26 -1 O CYS A 25 N THR A 5
SHEET 3 A 5 LEU A 13 ASN A 17 -1 O LEU A 13 N PHE A 26
SHEET 4 A 5 VAL A 39 SER A 44 -1 N ASN A 40 O HIS A 16
SHEET 5 A 5 GLY A 71 TRP A 73 -1 N GLY A 71 O SER A 44
SHEET 1 B 4 THR A 31 MET A 32 0
SHEET 2 B 4 GLU A 80 ILE A 86 -1 N ILE A 84 O MET A 32
SHEET 3 B 4 VAL A 49 GLN A 54 -1 O THR A 50 N ARG A 85
SHEET 4 B 4 LEU A 62 LEU A 67 -1 N GLU A 63 O PHE A 53
SSBOND 1 CYS A 7 CYS A 25 1555 1555 2.14
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 - c 21 2 Bytes