Header list of 2c34.pdb file
Complete list - n 23 2 Bytes
HEADER INHIBITOR 04-OCT-05 2C34
TITLE LEISHMANIA MEXICANA ICP
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: INHIBITOR OF CYSTEINE PEPTIDASES;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: ICP;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MEXICANA;
SOURCE 3 ORGANISM_TAXID: 5665;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET28
KEYWDS ICP, CHAGASIN, CYSTEINE PEPTIDASE, INHIBITOR, IMMUNOGLOBULIN FOLD
EXPDTA SOLUTION NMR
NUMMDL 38
AUTHOR B.O.SMITH,N.C.PICKEN,K.BROMEK,G.D.WESTROP,J.C.MOTTRAM,G.H.COOMBS
REVDAT 5 23-JUN-21 2C34 1 REMARK
REVDAT 4 15-JAN-20 2C34 1 REMARK
REVDAT 3 24-FEB-09 2C34 1 VERSN
REVDAT 2 01-MAR-06 2C34 1 JRNL
REVDAT 1 21-DEC-05 2C34 0
JRNL AUTH B.O.SMITH,N.C.PICKEN,G.D.WESTROP,K.BROMEK,J.C.MOTTRAM,
JRNL AUTH 2 G.H.COOMBS
JRNL TITL THE STRUCTURE OF LEISHMANIA MEXICANA ICP PROVIDES EVIDENCE
JRNL TITL 2 FOR CONVERGENT EVOLUTION OF CYSTEINE PEPTIDASE INHIBITORS.
JRNL REF J.BIOL.CHEM. V. 281 5821 2006
JRNL REFN ISSN 0021-9258
JRNL PMID 16407198
JRNL DOI 10.1074/JBC.M510868200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE-
REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,
REMARK 3 SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 2C34 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 04-OCT-05.
REMARK 100 THE DEPOSITION ID IS D_1290025586.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 294.8
REMARK 210 PH : 4.5
REMARK 210 IONIC STRENGTH : 75
REMARK 210 PRESSURE : 1.0 ATM
REMARK 210 SAMPLE CONTENTS : 90% WATER/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 13C-NOESY-HSQC; 15N-NOESY- HSQC;
REMARK 210 HNCACB; CBCACONH; HCCCONH; HCCH-
REMARK 210 TOCSY; CBCGCDHD; HNCACO; HNCO
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CCPNMR ANALYSIS ANALYSIS
REMARK 210 METHOD USED : ARIA-ALIKE
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 38
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST RESTRAINT ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY ON 13C, 15N-LABELLED ICP
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: 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 0 99.36 59.34
REMARK 500 1 ALA A 3 88.23 57.05
REMARK 500 1 ASN A 10 -89.26 -127.09
REMARK 500 1 ASP A 11 105.72 -26.12
REMARK 500 1 THR A 16 -173.00 -173.76
REMARK 500 1 HIS A 17 -167.35 -114.73
REMARK 500 1 LYS A 20 81.27 -65.73
REMARK 500 1 THR A 21 99.32 -46.71
REMARK 500 1 ASN A 29 90.35 -174.99
REMARK 500 1 PRO A 30 -18.94 -49.20
REMARK 500 1 VAL A 42 105.63 -54.78
REMARK 500 1 SER A 48 -179.35 -53.23
REMARK 500 1 ASP A 49 -86.61 -156.83
REMARK 500 1 GLU A 50 -30.67 -134.47
REMARK 500 1 ILE A 51 -73.72 -74.04
REMARK 500 1 PRO A 60 41.66 -99.88
REMARK 500 1 PRO A 62 -176.59 -63.55
REMARK 500 1 SER A 63 -172.19 -67.61
REMARK 500 1 SER A 64 -71.35 -63.26
REMARK 500 1 PRO A 66 -161.82 -71.33
REMARK 500 1 MET A 67 15.68 -143.11
REMARK 500 1 PRO A 80 97.22 -51.44
REMARK 500 1 GLU A 97 -69.48 -95.19
REMARK 500 1 GLU A 102 0.51 -64.68
REMARK 500 1 TYR A 106 69.66 -171.34
REMARK 500 2 ILE A 2 14.40 58.96
REMARK 500 2 LEU A 5 -63.55 -125.02
REMARK 500 2 ASN A 10 -86.57 -126.94
REMARK 500 2 ASP A 11 107.49 -25.15
REMARK 500 2 THR A 16 -171.75 -177.67
REMARK 500 2 LYS A 20 83.04 -60.04
REMARK 500 2 THR A 21 99.18 -57.41
REMARK 500 2 ASN A 29 118.95 -172.04
REMARK 500 2 SER A 48 177.07 -51.04
REMARK 500 2 ASP A 49 -95.64 -154.16
REMARK 500 2 GLU A 50 -31.92 -131.88
REMARK 500 2 ILE A 51 -70.97 -72.12
REMARK 500 2 GLU A 53 72.94 -68.32
REMARK 500 2 THR A 65 -50.13 -156.94
REMARK 500 2 PRO A 66 -164.84 -73.42
REMARK 500 2 MET A 67 19.02 -157.17
REMARK 500 2 VAL A 70 -111.75 -101.49
REMARK 500 2 PRO A 80 96.46 -48.18
REMARK 500 2 TYR A 106 72.62 -162.21
REMARK 500 2 VAL A 112 140.60 -38.64
REMARK 500 3 ALA A 3 90.90 58.02
REMARK 500 3 ASP A 9 118.38 -38.39
REMARK 500 3 ASN A 10 -84.04 -114.30
REMARK 500 3 ASP A 11 103.00 -25.67
REMARK 500 3 THR A 16 -174.75 -175.59
REMARK 500
REMARK 500 THIS ENTRY HAS 833 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6794 RELATED DB: BMRB
DBREF 2C34 A -2 0 PDB 2C34 2C34 -2 0
DBREF 2C34 A 1 113 UNP Q868H1 Q868H1_LEIME 1 113
SEQRES 1 A 116 GLY SER HIS MET ILE ALA PRO LEU SER VAL LYS ASP ASN
SEQRES 2 A 116 ASP LYS TRP VAL ASP THR HIS VAL GLY LYS THR THR GLU
SEQRES 3 A 116 ILE HIS LEU LYS GLY ASN PRO THR THR GLY TYR MET TRP
SEQRES 4 A 116 THR ARG VAL GLY PHE VAL GLY LYS ASP VAL LEU SER ASP
SEQRES 5 A 116 GLU ILE LEU GLU VAL VAL CYS LYS TYR THR PRO THR PRO
SEQRES 6 A 116 SER SER THR PRO MET VAL GLY VAL GLY GLY ILE TYR VAL
SEQRES 7 A 116 VAL LEU VAL LYS PRO ARG LYS ARG GLY HIS HIS THR LEU
SEQRES 8 A 116 GLU LEU VAL TYR THR ARG PRO PHE GLU GLY ILE LYS PRO
SEQRES 9 A 116 GLU ASN GLU ARG TYR THR LEU HIS LEU ASN VAL LYS
SHEET 1 AA 4 VAL A 14 THR A 16 0
SHEET 2 AA 4 ARG A 105 VAL A 112 1 O HIS A 109 N VAL A 14
SHEET 3 AA 4 HIS A 86 THR A 93 -1 O HIS A 86 N LEU A 110
SHEET 4 AA 4 MET A 35 ARG A 38 -1 O MET A 35 N THR A 93
SHEET 1 AB 3 THR A 22 LYS A 27 0
SHEET 2 AB 3 ILE A 73 PRO A 80 -1 O TYR A 74 N LEU A 26
SHEET 3 AB 3 LEU A 52 THR A 59 -1 N GLU A 53 O LYS A 79
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 - n 23 2 Bytes