Header list of 1ha9.pdb file
Complete list - g 9 2 Bytes
HEADER PROTEASE INHIBITOR 02-APR-01 1HA9
TITLE SOLUTION STRUCTURE OF THE SQUASH TRYPSIN INHIBITOR MCOTI-II, NMR, 30
TITLE 2 STRUCTURES.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: TRYPSIN INHIBITOR II;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: MCOTI-II;
COMPND 5 OTHER_DETAILS: SQUASH TRYPSIN INHIBITOR
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: MOMORDICA COCHINCHINENSIS;
SOURCE 3 ORGANISM_TAXID: 3674;
SOURCE 4 OTHER_DETAILS: SEEDS
KEYWDS PROTEASE INHIBITOR, PLANT PROTEIN, CYCLIC KNOTTIN, BACKBONE CYCLIC,
KEYWDS 2 3-10 HELIX, TRIPLE- STRANDED ANTI-PARALLEL BETA-SHEET
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR A.HEITZ,J.-F.HERNANDEZ,J.GAGNON,T.T.HONG,T.T.C.PHAM,T.M.NGUYEN,D.LE-
AUTHOR 2 NGUYEN,L.CHICHE
REVDAT 6 14-JUN-23 1HA9 1 REMARK
REVDAT 5 15-JAN-20 1HA9 1 REMARK
REVDAT 4 24-FEB-09 1HA9 1 VERSN
REVDAT 3 13-JUL-01 1HA9 1 JRNL
REVDAT 2 03-JUL-01 1HA9 1 JRNL
REVDAT 1 12-APR-01 1HA9 0
JRNL AUTH A.HEITZ,J.-F.HERNANDEZ,J.GAGNON,T.T.HONG,T.T.C.PHAM,
JRNL AUTH 2 T.M.NGUYEN,D.LE-NGUYEN,L.CHICHE
JRNL TITL SOLUTION STRUCTURE OF THE SQUASH TRYPSIN INHIBITOR MCOTI-II.
JRNL TITL 2 A NEW FAMILY FOR CYCLIC KNOTTINS
JRNL REF BIOCHEMISTRY V. 40 7973 2001
JRNL REFN ISSN 0006-2960
JRNL PMID 11434766
JRNL DOI 10.1021/BI0106639
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 6.0
REMARK 3 AUTHORS : CASE, PEARLMAN, CALDWELL, CHEATHAM, ROSS,
REMARK 3 SIMMERLING, DARDEN, MERZ, STANTON, CHENG, VINCENT,
REMARK 3 CROWLEY, TSUI, RADMER, DUAN, PITERA, MASSOVA,
REMARK 3 SEIBEL, SINGH, WEINER, KOLLMAN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE
REMARK 4
REMARK 4 1HA9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-APR-01.
REMARK 100 THE DEPOSITION ID IS D_1290005980.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 290.00; 305.00
REMARK 210 PH : 3.40; NULL
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : 1 ATM; NULL
REMARK 210 SAMPLE CONTENTS : 2.5MM MCOTI-II
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; COSY; TOCSY; 1H-13C
REMARK 210 HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, DYANA 1.5
REMARK 210 METHOD USED : TORSION ANGLE MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 15
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 400
REMARK 400 COMPOUND
REMARK 400
REMARK 400 THE CYCLIC KNOTTIN TRYPSIN INHIBITOR II IS CYCLIC PEPTIDE, A MEMBER
REMARK 400 OF ANTIMICROBIAL, ANTITUMOR CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: CYCLIC KNOTTIN TRYPSIN INHIBITOR II
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: NULL
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 SER A 1 C GLY A 34 1.33
REMARK 500
REMARK 500 REMARK: NULL
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 2 CYS A 25 CA - CB - SG ANGL. DEV. = 6.8 DEGREES
REMARK 500 3 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 CYS A 25 CA - CB - SG ANGL. DEV. = 6.9 DEGREES
REMARK 500 7 CYS A 25 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 8 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 11 CYS A 25 CA - CB - SG ANGL. DEV. = 7.0 DEGREES
REMARK 500 13 CYS A 25 CA - CB - SG ANGL. DEV. = 6.6 DEGREES
REMARK 500 22 CYS A 25 CA - CB - SG ANGL. DEV. = 7.4 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 SER A 3 -42.92 64.17
REMARK 500 1 PRO A 9 -8.17 -55.16
REMARK 500 1 LEU A 12 42.45 -80.66
REMARK 500 2 VAL A 7 96.22 -65.59
REMARK 500 2 PRO A 9 -4.14 -54.96
REMARK 500 3 PRO A 9 -8.62 -54.66
REMARK 500 3 LEU A 12 45.94 -78.92
REMARK 500 4 PRO A 9 -6.97 -54.88
REMARK 500 4 LEU A 12 35.16 -79.35
REMARK 500 5 PRO A 9 104.95 -53.26
REMARK 500 6 VAL A 7 96.61 -60.64
REMARK 500 7 LEU A 12 35.53 -75.11
REMARK 500 8 LEU A 12 35.85 -74.94
REMARK 500 9 SER A 3 -57.46 65.97
REMARK 500 10 ASP A 4 -27.74 61.28
REMARK 500 10 LEU A 12 48.92 -77.32
REMARK 500 10 PRO A 22 170.63 -57.49
REMARK 500 11 SER A 3 16.44 57.87
REMARK 500 11 PRO A 9 8.22 -69.75
REMARK 500 11 LYS A 10 70.16 54.56
REMARK 500 11 LEU A 12 27.05 -79.56
REMARK 500 12 SER A 3 -15.65 65.22
REMARK 500 12 PRO A 9 93.10 -68.22
REMARK 500 14 LEU A 12 22.57 -75.76
REMARK 500 15 LEU A 12 35.03 -76.24
REMARK 500 16 PRO A 9 92.83 -66.80
REMARK 500 16 LEU A 12 42.77 -82.26
REMARK 500 19 LYS A 10 77.22 47.04
REMARK 500 19 LEU A 12 25.87 -72.55
REMARK 500 20 SER A 3 -88.15 51.51
REMARK 500 20 PRO A 9 97.29 -65.61
REMARK 500 21 PRO A 9 3.75 -69.41
REMARK 500 21 LYS A 10 70.88 55.22
REMARK 500 21 LEU A 12 38.37 -79.78
REMARK 500 22 PRO A 9 93.96 -69.28
REMARK 500 22 LEU A 12 28.37 -78.75
REMARK 500 23 LEU A 12 -72.00 -74.90
REMARK 500 23 LYS A 13 90.41 38.82
REMARK 500 24 VAL A 7 100.47 -59.56
REMARK 500 26 SER A 3 -3.92 71.01
REMARK 500 26 ASP A 4 -0.65 -140.45
REMARK 500 26 VAL A 7 85.72 -64.79
REMARK 500 26 LEU A 12 36.05 -76.55
REMARK 500 27 VAL A 7 99.37 -68.02
REMARK 500 27 PRO A 9 13.54 -50.81
REMARK 500 27 LYS A 13 97.29 33.63
REMARK 500 28 LEU A 12 30.06 -78.17
REMARK 500 29 LYS A 10 74.51 49.98
REMARK 500 29 LEU A 12 22.67 -68.89
REMARK 500 30 VAL A 7 74.73 -67.41
REMARK 500
REMARK 500 THIS ENTRY HAS 52 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 2 TYR A 32 0.07 SIDE CHAIN
REMARK 500 6 TYR A 32 0.06 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 650
REMARK 650 HELIX
REMARK 650 DETERMINATION METHOD: AUTHOR PROVIDED.
REMARK 700
REMARK 700 SHEET
REMARK 700 DETERMINATION METHOD: AUTHOR PROVIDED.
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 5176 RELATED DB: BMRB
DBREF 1HA9 A 1 34 UNP P82409 ITR2_MOMCO 1 34
SEQRES 1 A 34 SER GLY SER ASP GLY GLY VAL CYS PRO LYS ILE LEU LYS
SEQRES 2 A 34 LYS CYS ARG ARG ASP SER ASP CYS PRO GLY ALA CYS ILE
SEQRES 3 A 34 CYS ARG GLY ASN GLY TYR CYS GLY
HELIX 1 H1 ARG A 17 CYS A 21 5 5
SHEET 1 A 3 LYS A 13 CYS A 15 0
SHEET 2 A 3 GLY A 31 GLY A 34 -1 N CYS A 33 O LYS A 13
SHEET 3 A 3 ILE A 26 ARG A 28 -1 N ARG A 28 O TYR A 32
SSBOND 1 CYS A 8 CYS A 25 1555 1555 2.01
SSBOND 2 CYS A 15 CYS A 27 1555 1555 2.04
SSBOND 3 CYS A 21 CYS A 33 1555 1555 2.04
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 - g 9 2 Bytes