Header list of 2fo8.pdb file
Complete list - g 9 2 Bytes
HEADER HYDROLASE INHIBITOR 13-JAN-06 2FO8
TITLE SOLUTION STRUCTURE OF THE TRYPANOSOMA CRUZI CYSTEINE PROTEASE
TITLE 2 INHIBITOR CHAGASIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CHAGASIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI;
SOURCE 3 ORGANISM_TAXID: 5693;
SOURCE 4 STRAIN: DM28C;
SOURCE 5 GENE: CHA;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 DE3 PLYS;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PGEX-4T-1
KEYWDS CHAGASIN; IG-LIKE DOMAIN; CYSTEINE PROTEASE INHIBITOR; TRYPANOSOMA
KEYWDS 2 CRUZI, HYDROLASE INHIBITOR
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR D.SALMON,R.DO AIDO-MACHADO,A.A.P.DE LIMA,J.SCHARFSTEIN,H.OSCHKINAT,
AUTHOR 2 J.R.PIRES
REVDAT 4 14-JUN-23 2FO8 1 REMARK
REVDAT 3 05-FEB-20 2FO8 1 REMARK SEQADV
REVDAT 2 24-FEB-09 2FO8 1 VERSN
REVDAT 1 04-APR-06 2FO8 0
JRNL AUTH D.SALMON,R.DO AIDO-MACHADO,A.DIEHL,M.LEIDERT,O.SCHMETZER,
JRNL AUTH 2 A.A.P.DE LIMA,J.SCHARFSTEIN,H.OSCHKINAT,J.R.PIRES
JRNL TITL SOLUTION STRUCTURE AND BACKBONE DYNAMICS OF THE TRYPANOSOMA
JRNL TITL 2 CRUZI CYSTEINE PROTEASE INHIBITOR CHAGASIN
JRNL REF J.MOL.BIOL. V. 357 1511 2006
JRNL REFN ISSN 0022-2836
JRNL PMID 16490204
JRNL DOI 10.1016/J.JMB.2006.01.064
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 3.0, CNS 1.1, ARIA 1.2
REMARK 3 AUTHORS : BRUKER AG (XWINNMR), BRUNGER, A.T. ET AL. (CNS),
REMARK 3 LINGE, J.P., O DONOGHUE, S. I., NILGE, M. (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2FO8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-06.
REMARK 100 THE DEPOSITION ID IS D_1000036111.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.6
REMARK 210 IONIC STRENGTH : 50 MM NACL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 1.19 MM UNLABELED CHAGASIN; 1.19
REMARK 210 MM UNLABELED CHAGASIN; 0.52 MM U-
REMARK 210 15N CHAGASIN; 0.73 MM U-15N,13C
REMARK 210 CHAGASIN; 0.3 MM U-15N,13C
REMARK 210 CHAGASIN
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY; 3D_13C-
REMARK 210 SEPARATED_NOESY; TRIPLE-
REMARK 210 RESONANCE EXPERIMENTS
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 3.106
REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION
REMARK 210 ANGLE DYNAMICS, WATER-BOX
REMARK 210 REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
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: 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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 MODELS 1-15
REMARK 465 RES C SSSEQI
REMARK 465 GLY A 0
REMARK 465 SER A 1
REMARK 465 SER A 2
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 HB2 PRO A 60 HA3 GLY A 66 1.18
REMARK 500 OD1 ASP A 61 HZ3 LYS A 63 1.57
REMARK 500 O PHE A 38 HG1 THR A 88 1.59
REMARK 500 O LEU A 87 H PHE A 103 1.60
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 9 TYR A 57 CZ TYR A 57 CE2 -0.078
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 28 -66.96 69.30
REMARK 500 1 ASN A 29 64.05 60.23
REMARK 500 1 THR A 31 -89.10 -91.64
REMARK 500 1 THR A 32 22.57 -163.26
REMARK 500 1 PHE A 38 -74.38 -67.20
REMARK 500 1 SER A 49 -55.52 177.56
REMARK 500 1 SER A 62 4.95 -153.90
REMARK 500 1 LEU A 64 -80.55 -142.57
REMARK 500 1 LEU A 65 124.78 169.81
REMARK 500 1 ALA A 67 -71.37 68.46
REMARK 500 1 ALA A 80 101.42 -54.32
REMARK 500 1 THR A 94 -64.53 -169.25
REMARK 500 2 ASN A 10 -17.70 -47.38
REMARK 500 2 GLU A 20 -74.15 -70.58
REMARK 500 2 SER A 28 -47.84 69.53
REMARK 500 2 PRO A 30 100.14 -52.50
REMARK 500 2 THR A 32 -157.44 -176.47
REMARK 500 2 PHE A 38 -75.62 -48.77
REMARK 500 2 MET A 50 -36.18 -170.04
REMARK 500 2 LYS A 56 111.77 -162.40
REMARK 500 2 ASP A 61 -57.76 -178.07
REMARK 500 2 LYS A 63 21.97 -145.25
REMARK 500 2 LEU A 64 -85.39 -177.98
REMARK 500 2 LEU A 65 133.09 168.72
REMARK 500 2 ALA A 67 -68.51 -170.71
REMARK 500 2 THR A 70 87.82 -152.25
REMARK 500 2 THR A 94 -79.37 -158.40
REMARK 500 3 VAL A 18 -141.02 -109.96
REMARK 500 3 GLU A 20 -71.06 -87.82
REMARK 500 3 SER A 28 -49.83 71.23
REMARK 500 3 PRO A 30 104.22 -52.83
REMARK 500 3 THR A 32 -147.88 -164.75
REMARK 500 3 PHE A 34 138.34 -35.74
REMARK 500 3 PHE A 38 -78.89 -70.24
REMARK 500 3 ASN A 47 30.04 77.63
REMARK 500 3 GLU A 48 48.79 -79.18
REMARK 500 3 PRO A 60 -167.49 -63.64
REMARK 500 3 ASP A 61 -65.17 -167.92
REMARK 500 3 SER A 62 -75.51 -162.96
REMARK 500 3 LEU A 65 -50.92 -167.45
REMARK 500 3 THR A 70 86.99 -157.10
REMARK 500 3 THR A 94 -65.03 -162.47
REMARK 500 3 HIS A 98 -20.86 -175.69
REMARK 500 4 VAL A 18 -168.35 -105.28
REMARK 500 4 GLU A 20 -73.30 -77.45
REMARK 500 4 SER A 28 -59.60 69.58
REMARK 500 4 THR A 32 -135.54 175.91
REMARK 500 4 GLU A 39 17.69 -140.15
REMARK 500 4 PRO A 46 25.21 -72.86
REMARK 500 4 ASN A 47 48.64 -178.49
REMARK 500
REMARK 500 THIS ENTRY HAS 235 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 12 TYR A 37 0.07 SIDE CHAIN
REMARK 500 14 PHE A 51 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6876 RELATED DB: BMRB
REMARK 900 CHAGASIN CHEMICAL SHIFTS
REMARK 900 RELATED ID: 2C34 RELATED DB: PDB
REMARK 900 LEISHMANIA MEXICANA ICP
DBREF 2FO8 A 2 110 UNP Q966X9 CHAG_TRYCR 2 110
SEQADV 2FO8 GLY A 0 UNP Q966X9 CLONING ARTIFACT
SEQADV 2FO8 SER A 1 UNP Q966X9 CLONING ARTIFACT
SEQRES 1 A 111 GLY SER SER HIS LYS VAL THR LYS ALA HIS ASN GLY ALA
SEQRES 2 A 111 THR LEU THR VAL ALA VAL GLY GLU LEU VAL GLU ILE GLN
SEQRES 3 A 111 LEU PRO SER ASN PRO THR THR GLY PHE ALA TRP TYR PHE
SEQRES 4 A 111 GLU GLY GLY THR LYS GLU SER PRO ASN GLU SER MET PHE
SEQRES 5 A 111 THR VAL GLU ASN LYS TYR PHE PRO PRO ASP SER LYS LEU
SEQRES 6 A 111 LEU GLY ALA GLY GLY THR GLU HIS PHE HIS VAL THR VAL
SEQRES 7 A 111 LYS ALA ALA GLY THR HIS ALA VAL ASN LEU THR TYR MET
SEQRES 8 A 111 ARG PRO TRP THR GLY PRO SER HIS ASP SER GLU ARG PHE
SEQRES 9 A 111 THR VAL TYR LEU LYS ALA ASN
HELIX 1 1 THR A 6 GLY A 11 5 6
SHEET 1 A 4 LYS A 4 VAL A 5 0
SHEET 2 A 4 VAL A 22 LEU A 26 1 O GLN A 25 N VAL A 5
SHEET 3 A 4 THR A 70 THR A 76 -1 O PHE A 73 N ILE A 24
SHEET 4 A 4 THR A 52 PHE A 58 -1 N LYS A 56 O HIS A 72
SHEET 1 B 4 ALA A 12 THR A 15 0
SHEET 2 B 4 GLU A 101 ALA A 109 1 O TYR A 106 N LEU A 14
SHEET 3 B 4 GLY A 81 MET A 90 -1 N LEU A 87 O PHE A 103
SHEET 4 B 4 ALA A 35 TYR A 37 -1 N ALA A 35 O MET A 90
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