Header list of 1zy3.pdb file
Complete list - t 20 2 Bytes
HEADER APOPTOSIS 09-JUN-05 1ZY3
TITLE STRUCTURAL MODEL OF COMPLEX OF BCL-W PROTEIN WITH BID BH3-PEPTIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: APOPTOSIS REGULATOR BCL-W;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 2-171;
COMPND 5 SYNONYM: BCL-2-LIKE 2 PROTEIN;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES;
COMPND 8 MOL_ID: 2;
COMPND 9 MOLECULE: BH3-PEPTIDE FROM BH3 INTERACTING DOMAIN DEATH AGONIST
COMPND 10 PROTEIN;
COMPND 11 CHAIN: B;
COMPND 12 SYNONYM: BID;
COMPND 13 ENGINEERED: YES;
COMPND 14 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-29B+;
SOURCE 10 MOL_ID: 2;
SOURCE 11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 12 ORGANISM_COMMON: HUMAN;
SOURCE 13 ORGANISM_TAXID: 9606;
SOURCE 14 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 15 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 16 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 17 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 18 EXPRESSION_SYSTEM_PLASMID: PGEX-6P-1
KEYWDS APOPTOSIS, BCL-W, BH3-PEPTIDE
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR A.Y.DENISOV,K.GEHRING
REVDAT 4 20-OCT-21 1ZY3 1 REMARK SEQADV
REVDAT 3 24-FEB-09 1ZY3 1 VERSN
REVDAT 2 28-FEB-06 1ZY3 1 JRNL
REVDAT 1 14-FEB-06 1ZY3 0
JRNL AUTH A.Y.DENISOV,G.CHEN,T.SPRULES,T.MOLDOVEANU,P.BEAUPARLANT,
JRNL AUTH 2 K.GEHRING
JRNL TITL STRUCTURAL MODEL OF THE BCL-W-BID PEPTIDE COMPLEX AND ITS
JRNL TITL 2 INTERACTIONS WITH PHOSPHOLIPID MICELLES.
JRNL REF BIOCHEMISTRY V. 45 2250 2006
JRNL REFN ISSN 0006-2960
JRNL PMID 16475813
JRNL DOI 10.1021/BI052332S
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : HADDOCK 1.2
REMARK 3 AUTHORS : BONVIN ET AL.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 200 CONFORMERS WERE OBTAINED IN THE
REMARK 3 RIGID BODY DOCKING AND 100 BEST CONFORMERS WERE SELECTED FOR
REMARK 3 SEMI-FLEXIBLE SIMULATED ANNEALING FOLLOWING BY REFINEMENT
REMARK 4
REMARK 4 1ZY3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-JUN-05.
REMARK 100 THE DEPOSITION ID IS D_1000033254.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 10 MM NACL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 0.7 MM BCL-W U-15N,13C, 0.7 MM
REMARK 210 BID BH3-PEPTIDE, 20 MM PHOSPHATE
REMARK 210 BUFFER, 90% H2O, 10% D2O; 0.7 MM
REMARK 210 BCL-W U-15N, 0.7 MM BID BH3-
REMARK 210 PEPTIDE, 20 MM PHOSPHATE BUFFER,
REMARK 210 90% H2O, 10% D2O; 0.7 MM BID BH3-
REMARK 210 PEPTIDE U-15N, 0.7 MM BCL-W, 20
REMARK 210 MM PHOSPHATE BUFFER, 90% H2O, 10%
REMARK 210 D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : HNCACB; CBCA(CO)HN; 15N-EDITED
REMARK 210 NOESY; HNHA; 15N-1H HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY INOVA; DRX
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.0, XEASY 1.3.13,
REMARK 210 HADDOCK 1.2
REMARK 210 METHOD USED : RIGID BODY DOCKING, SEMI
REMARK 210 -FLEXIBLE SIMULATED ANNEALING,
REMARK 210 REFINEMENT USING EXPLICIT WATER
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS, STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS MODEL STRUCTURE WAS OBTAINED USING AMBIGOUS CHEMICAL
REMARK 210 SHIFT PERTURBATION CONSTRAINTS, NOE DISTANCES AND HYDROGEN BONDS
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 1-10
REMARK 465 RES C SSSEQI
REMARK 465 LEU A 171
REMARK 465 GLU A 172
REMARK 465 HIS A 173
REMARK 465 HIS A 174
REMARK 465 HIS A 175
REMARK 465 HIS A 176
REMARK 465 HIS A 177
REMARK 465 HIS A 178
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 HA LEU A 133 HD1 TRP A 136 1.34
REMARK 500 OE1 GLU A 84 H1 ILE B 201 1.59
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 ASP A 50 -33.49 -151.26
REMARK 500 1 GLU A 51 -72.01 -60.38
REMARK 500 1 PHE A 56 -85.58 -98.13
REMARK 500 1 ARG A 57 -71.12 175.05
REMARK 500 1 ARG A 58 61.29 -160.63
REMARK 500 1 PRO A 71 109.21 -51.84
REMARK 500 1 SER A 73 -159.45 -151.17
REMARK 500 1 ALA A 74 -157.19 -80.60
REMARK 500 1 THR A 131 -70.19 -121.53
REMARK 500 1 TRP A 166 -83.03 -67.46
REMARK 500 1 ARG B 218 31.60 -77.07
REMARK 500 1 SER B 219 92.93 67.59
REMARK 500 2 ASP A 50 -46.41 -146.37
REMARK 500 2 PHE A 56 -85.82 -118.85
REMARK 500 2 ARG A 57 -72.20 175.71
REMARK 500 2 ARG A 58 60.67 -154.55
REMARK 500 2 PRO A 71 106.35 -53.45
REMARK 500 2 SER A 73 -157.22 -146.80
REMARK 500 2 ALA A 74 -167.32 -72.24
REMARK 500 2 MET A 114 61.84 -104.51
REMARK 500 2 THR A 131 -77.10 -124.41
REMARK 500 2 LEU A 155 -20.34 -141.23
REMARK 500 2 GLU A 156 -169.25 -102.86
REMARK 500 2 GLU A 157 -40.14 -136.03
REMARK 500 2 TRP A 166 -58.90 -165.12
REMARK 500 2 SER B 219 178.13 65.93
REMARK 500 3 ASP A 50 -47.67 -132.46
REMARK 500 3 PHE A 56 -96.74 -97.77
REMARK 500 3 ARG A 57 -68.43 170.48
REMARK 500 3 ARG A 58 79.36 -154.21
REMARK 500 3 SER A 61 -54.93 -124.04
REMARK 500 3 PRO A 71 105.70 -54.62
REMARK 500 3 SER A 73 -148.30 -156.78
REMARK 500 3 ALA A 74 -156.62 -93.99
REMARK 500 3 MET A 114 64.07 -106.57
REMARK 500 3 THR A 131 -64.04 -94.96
REMARK 500 3 ALA A 154 20.64 -140.00
REMARK 500 3 ALA A 158 20.02 -77.21
REMARK 500 3 ARG A 159 -34.07 -149.14
REMARK 500 3 GLU A 163 -72.83 -101.46
REMARK 500 3 ASN A 165 -29.20 -173.37
REMARK 500 3 TRP A 166 -73.04 -75.31
REMARK 500 3 ILE B 202 49.82 -150.46
REMARK 500 3 SER B 219 -177.60 67.12
REMARK 500 4 PRO A 32 99.09 -67.40
REMARK 500 4 ASP A 50 -42.59 -162.82
REMARK 500 4 PHE A 56 -92.27 -97.52
REMARK 500 4 ARG A 57 -64.23 179.92
REMARK 500 4 ARG A 58 54.70 -148.26
REMARK 500 4 SER A 73 -132.06 -152.57
REMARK 500
REMARK 500 THIS ENTRY HAS 137 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1MK3 RELATED DB: PDB
REMARK 900 BCL-W PROTEIN
DBREF 1ZY3 A 1 170 UNP Q92843 BCLW_HUMAN 2 171
DBREF 1ZY3 B 201 220 UNP P55957 BID_HUMAN 82 101
SEQADV 1ZY3 VAL A 116 UNP Q92843 PRO 117 ENGINEERED MUTATION
SEQADV 1ZY3 LEU A 171 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 GLU A 172 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 HIS A 173 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 HIS A 174 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 HIS A 175 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 HIS A 176 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 HIS A 177 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 HIS A 178 UNP Q92843 EXPRESSION TAG
SEQADV 1ZY3 LYS B 203 UNP P55957 ARG 84 ENGINEERED MUTATION
SEQRES 1 A 178 ALA THR PRO ALA SER ALA PRO ASP THR ARG ALA LEU VAL
SEQRES 2 A 178 ALA ASP PHE VAL GLY TYR LYS LEU ARG GLN LYS GLY TYR
SEQRES 3 A 178 VAL CYS GLY ALA GLY PRO GLY GLU GLY PRO ALA ALA ASP
SEQRES 4 A 178 PRO LEU HIS GLN ALA MET ARG ALA ALA GLY ASP GLU PHE
SEQRES 5 A 178 GLU THR ARG PHE ARG ARG THR PHE SER ASP LEU ALA ALA
SEQRES 6 A 178 GLN LEU HIS VAL THR PRO GLY SER ALA GLN GLN ARG PHE
SEQRES 7 A 178 THR GLN VAL SER ASP GLU LEU PHE GLN GLY GLY PRO ASN
SEQRES 8 A 178 TRP GLY ARG LEU VAL ALA PHE PHE VAL PHE GLY ALA ALA
SEQRES 9 A 178 LEU CYS ALA GLU SER VAL ASN LYS GLU MET GLU VAL LEU
SEQRES 10 A 178 VAL GLY GLN VAL GLN GLU TRP MET VAL ALA TYR LEU GLU
SEQRES 11 A 178 THR ARG LEU ALA ASP TRP ILE HIS SER SER GLY GLY TRP
SEQRES 12 A 178 ALA GLU PHE THR ALA LEU TYR GLY ASP GLY ALA LEU GLU
SEQRES 13 A 178 GLU ALA ARG ARG LEU ARG GLU GLY ASN TRP ALA SER VAL
SEQRES 14 A 178 ARG LEU GLU HIS HIS HIS HIS HIS HIS
SEQRES 1 B 20 ILE ILE LYS ASN ILE ALA ARG HIS LEU ALA GLN VAL GLY
SEQRES 2 B 20 ASP SER MET ASP ARG SER ILE
HELIX 1 1 ASP A 8 LYS A 24 1 17
HELIX 2 2 ASP A 39 GLY A 49 1 11
HELIX 3 3 ASP A 50 ARG A 57 1 8
HELIX 4 4 ARG A 58 LEU A 67 1 10
HELIX 5 5 ALA A 74 GLN A 87 1 14
HELIX 6 6 ASN A 91 LYS A 112 1 22
HELIX 7 7 MET A 114 GLU A 130 1 17
HELIX 8 8 LEU A 133 GLY A 141 1 9
HELIX 9 9 TRP A 143 TYR A 150 1 8
HELIX 10 10 ILE B 202 ARG B 218 1 17
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 - t 20 2 Bytes