Header list of 1pt4.pdb file
Complete list - 2 20 Bytes
HEADER ANTIBIOTIC 23-JUN-03 1PT4
TITLE SOLUTION STRUCTURE OF THE MOEBIUS CYCLOTIDE KALATA B2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: KALATA B2;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: OLDENLANDIA AFFINIS;
SOURCE 3 ORGANISM_TAXID: 60225;
SOURCE 4 STRAIN: DC
KEYWDS CYCLOTIDE, KALATA, CIRCULAR PROTEIN, CYCLIC CYSTINE KNOT, CCK,
KEYWDS 2 ANTIBIOTIC
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR C.V.JENNINGS,M.A.ANDERSON,N.L.DALY,K.J.ROSENGREN,D.J.CRAIK
REVDAT 4 02-MAR-22 1PT4 1 REMARK
REVDAT 3 24-FEB-09 1PT4 1 VERSN
REVDAT 2 01-FEB-05 1PT4 1 JRNL
REVDAT 1 10-AUG-04 1PT4 0
JRNL AUTH C.V.JENNINGS,K.J.ROSENGREN,N.L.DALY,M.PLAN,J.STEVENS,
JRNL AUTH 2 M.J.SCANLON,C.WAINE,D.G.NORMAN,M.A.ANDERSON,D.J.CRAIK
JRNL TITL ISOLATION, SOLUTION STRUCTURE, AND INSECTICIDAL ACTIVITY OF
JRNL TITL 2 KALATA B2, A CIRCULAR PROTEIN WITH A TWIST: DO MOBIUS STRIPS
JRNL TITL 3 EXIST IN NATURE?(,)
JRNL REF BIOCHEMISTRY V. 44 851 2005
JRNL REFN ISSN 0006-2960
JRNL PMID 15654741
JRNL DOI 10.1021/BI047837H
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, CNS 1.0
REMARK 3 AUTHORS : BRUKER (XWINNMR),
REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,
REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURE WAS CALCULATED USING TORSION
REMARK 3 ANGLE DYNAMICS WITHIN CNS AND SUBSEQUENTLY REFINED AND ENERGY
REMARK 3 MINIMISED IN A WATER SHELL USING CARTESIAN DYNAMICS IN CNS
REMARK 3 ACCORDING TO PROTOCOLS BY LINGE AND NILGES (ARIA).
REMARK 4
REMARK 4 1PT4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-JUN-03.
REMARK 100 THE DEPOSITION ID IS D_1000019552.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 290; 298
REMARK 210 PH : 4; 4
REMARK 210 IONIC STRENGTH : 0; 0
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM KALATA B2 IN 0.5ML; 2MM
REMARK 210 KALATA B2 IN 0.5ML
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : ARX; DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XEASY 1.3.7, DYANA 1.5
REMARK 210 METHOD USED : SIMULATED ANNEALING USING BOTH
REMARK 210 TORSION ANGLE AND CARTESIAN
REMARK 210 DYNAMICS.
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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 N CYS A 1 C VAL A 29 1.33
REMARK 500 H ARG A 24 O LEU A 27 1.58
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 5 60.45 -115.36
REMARK 500 1 TRP A 19 123.54 -26.44
REMARK 500 1 PRO A 28 39.01 -71.28
REMARK 500 2 TRP A 19 124.01 -27.49
REMARK 500 2 PRO A 28 37.42 -70.09
REMARK 500 3 CYS A 5 53.00 -117.80
REMARK 500 3 TRP A 19 122.95 -28.01
REMARK 500 3 PRO A 28 39.87 -72.62
REMARK 500 4 CYS A 5 60.45 -112.08
REMARK 500 4 TRP A 19 124.05 -28.26
REMARK 500 4 PRO A 28 39.74 -72.15
REMARK 500 5 CYS A 5 62.19 -113.27
REMARK 500 5 TRP A 19 122.68 -27.19
REMARK 500 5 PRO A 28 39.36 -73.77
REMARK 500 6 THR A 9 44.50 -108.41
REMARK 500 6 TRP A 19 120.68 -23.20
REMARK 500 6 PRO A 28 39.32 -71.94
REMARK 500 7 CYS A 5 55.65 -117.97
REMARK 500 7 TRP A 19 122.47 -27.18
REMARK 500 7 PRO A 28 44.49 -70.80
REMARK 500 8 CYS A 5 56.14 -114.67
REMARK 500 8 TRP A 19 122.79 -27.95
REMARK 500 8 PRO A 28 39.09 -72.16
REMARK 500 9 CYS A 5 56.70 -118.48
REMARK 500 9 TRP A 19 122.82 -27.40
REMARK 500 9 PRO A 28 46.74 -73.14
REMARK 500 10 CYS A 5 54.82 -115.12
REMARK 500 10 TRP A 19 123.00 -27.71
REMARK 500 10 PRO A 28 38.72 -72.82
REMARK 500 11 CYS A 5 55.36 -118.38
REMARK 500 11 TRP A 19 122.98 -27.75
REMARK 500 11 PRO A 28 39.02 -73.21
REMARK 500 12 THR A 18 66.12 -113.13
REMARK 500 12 TRP A 19 120.36 -23.55
REMARK 500 12 PRO A 28 47.38 -72.86
REMARK 500 13 THR A 18 66.87 -115.96
REMARK 500 13 TRP A 19 119.48 -23.51
REMARK 500 13 PRO A 28 38.71 -73.96
REMARK 500 14 THR A 18 67.60 -111.25
REMARK 500 14 TRP A 19 122.53 -26.33
REMARK 500 14 PRO A 28 39.03 -75.60
REMARK 500 15 CYS A 5 57.32 -105.34
REMARK 500 15 TRP A 19 122.25 -21.56
REMARK 500 15 PRO A 28 38.82 -74.82
REMARK 500 16 TRP A 19 122.26 -25.70
REMARK 500 16 PRO A 28 48.26 -71.59
REMARK 500 17 TRP A 19 121.06 -25.18
REMARK 500 17 PRO A 28 45.61 -71.70
REMARK 500 18 TRP A 19 121.33 -25.22
REMARK 500 18 PRO A 28 38.72 -72.85
REMARK 500
REMARK 500 THIS ENTRY HAS 56 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1NB1 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE CYCLOTIDE KALATA B1
REMARK 900 RELATED ID: 1NBJ RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE CYCLOTIDE CYCLOVIOLACIN O1
DBREF 1PT4 A 1 25 UNP P58454 KAB2_OLDAF 179 203
DBREF 1PT4 A 26 29 UNP P58454 KAB2_OLDAF 175 178
SEQRES 1 A 29 CYS GLY GLU THR CYS PHE GLY GLY THR CYS ASN THR PRO
SEQRES 2 A 29 GLY CYS SER CYS THR TRP PRO ILE CYS THR ARG ASP GLY
SEQRES 3 A 29 LEU PRO VAL
SHEET 1 A 2 SER A 16 THR A 18 0
SHEET 2 A 2 ILE A 21 THR A 23 -1 O THR A 23 N SER A 16
SSBOND 1 CYS A 1 CYS A 15 1555 1555 2.03
SSBOND 2 CYS A 5 CYS A 17 1555 1555 2.03
SSBOND 3 CYS A 10 CYS A 22 1555 1555 2.02
CISPEP 1 TRP A 19 PRO A 20 1 0.68
CISPEP 2 TRP A 19 PRO A 20 2 0.57
CISPEP 3 TRP A 19 PRO A 20 3 0.72
CISPEP 4 TRP A 19 PRO A 20 4 0.67
CISPEP 5 TRP A 19 PRO A 20 5 0.72
CISPEP 6 TRP A 19 PRO A 20 6 0.29
CISPEP 7 TRP A 19 PRO A 20 7 0.69
CISPEP 8 TRP A 19 PRO A 20 8 0.63
CISPEP 9 TRP A 19 PRO A 20 9 0.67
CISPEP 10 TRP A 19 PRO A 20 10 0.63
CISPEP 11 TRP A 19 PRO A 20 11 0.71
CISPEP 12 TRP A 19 PRO A 20 12 0.43
CISPEP 13 TRP A 19 PRO A 20 13 0.54
CISPEP 14 TRP A 19 PRO A 20 14 0.53
CISPEP 15 TRP A 19 PRO A 20 15 0.50
CISPEP 16 TRP A 19 PRO A 20 16 0.75
CISPEP 17 TRP A 19 PRO A 20 17 0.85
CISPEP 18 TRP A 19 PRO A 20 18 0.54
CISPEP 19 TRP A 19 PRO A 20 19 0.81
CISPEP 20 TRP A 19 PRO A 20 20 0.65
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 - 2 20 Bytes