HEADER VENOM(POTASSIUM CHANNEL INHIBITOR) 07-MAR-94 1DEN
TITLE PROTEINASE INHIBITOR HOMOLOGUES AS POTASSIUM CHANNEL BLOCKERS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DENDROTOXIN I;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: DENDROASPIS POLYLEPIS POLYLEPIS;
SOURCE 3 ORGANISM_COMMON: BLACK MAMBA;
SOURCE 4 ORGANISM_TAXID: 8620;
SOURCE 5 STRAIN: POLYLEPIS
KEYWDS VENOM(POTASSIUM CHANNEL INHIBITOR)
EXPDTA SOLUTION NMR
NUMMDL 29
AUTHOR J.-M.LANCELIN,M.-F.FORAY
REVDAT 4 16-FEB-22 1DEN 1 REMARK
REVDAT 3 24-FEB-09 1DEN 1 VERSN
REVDAT 2 01-APR-03 1DEN 1 JRNL
REVDAT 1 31-MAY-94 1DEN 0
JRNL AUTH J.M.LANCELIN,M.F.FORAY,M.PONCIN,M.HOLLECKER,D.MARION
JRNL TITL PROTEINASE INHIBITOR HOMOLOGUES AS POTASSIUM CHANNEL
JRNL TITL 2 BLOCKERS.
JRNL REF NAT.STRUCT.BIOL. V. 1 246 1994
JRNL REFN ISSN 1072-8368
JRNL PMID 7544683
JRNL DOI 10.1038/NSB0494-246
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH M.-F.FORAY,J.-M.LANCELIN,M.HOLLECKER,D.MARION
REMARK 1 TITL SEQUENCE-SPECIFIC 1H-NMR ASSIGNMENT AND SECONDARY STRUCTURE
REMARK 1 TITL 2 OF BLACK MAMBA DENDROTOXIN I, A HIGHLY SELECTIVE BLOCKER OF
REMARK 1 TITL 3 VOLTAGE-GATED POTASSIUM CHANNELS
REMARK 1 REF EUR.J.BIOCHEM. V. 211 813 1993
REMARK 1 REFN ISSN 0014-2956
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER
REMARK 3 AUTHORS : BIOSYM TECHNOLOGIES
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1DEN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000172760.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 29
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
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 2 CYS A 16 CA - CB - SG ANGL. DEV. = 7.8 DEGREES
REMARK 500 3 CYS A 40 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 5 CYS A 40 CA - CB - SG ANGL. DEV. = 10.7 DEGREES
REMARK 500 10 CYS A 40 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 13 PHE A 35 CA - CB - CG ANGL. DEV. = 16.1 DEGREES
REMARK 500 14 CYS A 40 CA - CB - SG ANGL. DEV. = 8.7 DEGREES
REMARK 500 16 PHE A 47 CB - CG - CD1 ANGL. DEV. = -4.2 DEGREES
REMARK 500 17 PHE A 35 CB - CG - CD2 ANGL. DEV. = -4.2 DEGREES
REMARK 500 18 CYS A 40 CA - CB - SG ANGL. DEV. = 8.3 DEGREES
REMARK 500 22 CYS A 40 CA - CB - SG ANGL. DEV. = 6.9 DEGREES
REMARK 500 24 CYS A 40 CA - CB - SG ANGL. DEV. = 7.0 DEGREES
REMARK 500 29 CYS A 40 CA - CB - SG ANGL. DEV. = 7.6 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 HIS A 10 132.78 73.23
REMARK 500 1 ARG A 11 91.15 -69.69
REMARK 500 1 CYS A 16 -3.50 -157.65
REMARK 500 1 TYR A 17 111.50 68.64
REMARK 500 1 GLN A 18 121.95 11.62
REMARK 500 1 LYS A 19 -20.13 -160.14
REMARK 500 1 ALA A 22 -136.36 -153.75
REMARK 500 1 GLN A 27 43.75 -81.26
REMARK 500 1 LYS A 28 -45.87 -144.25
REMARK 500 1 LYS A 30 62.75 69.00
REMARK 500 1 GLN A 31 164.22 178.63
REMARK 500 1 SER A 38 -85.76 -68.89
REMARK 500 1 CYS A 40 67.32 -163.01
REMARK 500 1 ASN A 43 -111.18 -93.31
REMARK 500 1 SER A 44 -114.48 -131.44
REMARK 500 1 ASN A 45 35.62 34.69
REMARK 500 1 ARG A 59 147.53 81.71
REMARK 500 2 HIS A 10 125.21 85.59
REMARK 500 2 CYS A 16 1.17 -154.03
REMARK 500 2 TYR A 17 120.69 76.92
REMARK 500 2 GLN A 18 122.40 -3.54
REMARK 500 2 LYS A 19 -17.23 -159.75
REMARK 500 2 ALA A 22 -139.15 -154.41
REMARK 500 2 LYS A 30 61.37 70.93
REMARK 500 2 CYS A 40 -83.07 22.89
REMARK 500 2 ASN A 43 -151.18 -114.23
REMARK 500 3 HIS A 10 -152.42 57.11
REMARK 500 3 CYS A 16 -88.63 -150.47
REMARK 500 3 GLN A 18 103.65 -39.97
REMARK 500 3 LYS A 19 -11.72 -158.24
REMARK 500 3 ALA A 22 -149.50 -136.86
REMARK 500 3 LYS A 28 -40.96 -136.50
REMARK 500 3 LYS A 29 -116.00 -89.71
REMARK 500 3 LYS A 30 24.39 175.02
REMARK 500 3 CYS A 40 83.14 -61.33
REMARK 500 3 ASN A 43 -104.46 -133.59
REMARK 500 3 SER A 44 -21.23 -143.03
REMARK 500 3 THR A 56 -68.96 -95.31
REMARK 500 3 ARG A 59 -55.31 75.12
REMARK 500 4 PRO A 2 -77.96 -72.76
REMARK 500 4 HIS A 10 121.15 -28.35
REMARK 500 4 PRO A 13 24.48 -79.46
REMARK 500 4 ARG A 15 36.20 -90.57
REMARK 500 4 CYS A 16 -137.18 -166.33
REMARK 500 4 TYR A 17 90.29 -168.21
REMARK 500 4 GLN A 18 -160.50 -164.32
REMARK 500 4 ILE A 20 67.18 -155.19
REMARK 500 4 ALA A 22 -138.19 -153.79
REMARK 500 4 GLN A 27 42.57 -77.51
REMARK 500 4 LYS A 28 -40.81 -146.37
REMARK 500
REMARK 500 THIS ENTRY HAS 410 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 25 0.07 SIDE CHAIN
REMARK 500 8 TYR A 24 0.07 SIDE CHAIN
REMARK 500 8 ARG A 54 0.14 SIDE CHAIN
REMARK 500 12 ARG A 54 0.08 SIDE CHAIN
REMARK 500 15 TYR A 24 0.08 SIDE CHAIN
REMARK 500 17 PHE A 35 0.10 SIDE CHAIN
REMARK 500 20 PHE A 35 0.08 SIDE CHAIN
REMARK 500 22 TYR A 24 0.10 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1DEM RELATED DB: PDB
DBREF 1DEN A 1 60 UNP P00979 IVBII_DENPO 1 60
SEQRES 1 A 60 GLN PRO LEU ARG LYS LEU CYS ILE LEU HIS ARG ASN PRO
SEQRES 2 A 60 GLY ARG CYS TYR GLN LYS ILE PRO ALA PHE TYR TYR ASN
SEQRES 3 A 60 GLN LYS LYS LYS GLN CYS GLU GLY PHE THR TRP SER GLY
SEQRES 4 A 60 CYS GLY GLY ASN SER ASN ARG PHE LYS THR ILE GLU GLU
SEQRES 5 A 60 CYS ARG ARG THR CYS ILE ARG LYS
HELIX 1 H1 ILE A 50 ILE A 58 1 9
SHEET 1 S1 2 LYS A 19 GLN A 27 0
SHEET 2 S1 2 GLN A 31 TRP A 37 -1 H PHE A 35 O ALA A 22
SSBOND 1 CYS A 7 CYS A 57 1555 1555 2.05
SSBOND 2 CYS A 16 CYS A 40 1555 1555 2.06
SSBOND 3 CYS A 32 CYS A 53 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
(ATOM LINES ARE NOT SHOWN.)
END