Header list of 2cbh.pdb file
Complete list - v 29 2 Bytes
HEADER HYDROLASE (O-GLYCOSYL) 30-MAY-89 2CBH TITLE DETERMINATION OF THE THREE-DIMENSIONAL STRUCTURE OF THE C-TERMINAL TITLE 2 DOMAIN OF CELLOBIOHYDROLASE I FROM TRICHODERMA REESEI. A STUDY USING TITLE 3 NUCLEAR MAGNETIC RESONANCE AND HYBRID DISTANCE GEOMETRY-DYNAMICAL TITLE 4 SIMULATED ANNEALING COMPND MOL_ID: 1; COMPND 2 MOLECULE: C-TERMINAL DOMAIN OF CELLOBIOHYDROLASE I; COMPND 3 CHAIN: A; COMPND 4 EC: 3.2.1.91; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HYPOCREA JECORINA; SOURCE 3 ORGANISM_TAXID: 51453 KEYWDS HYDROLASE (O-GLYCOSYL) EXPDTA SOLUTION NMR NUMMDL 41 AUTHOR G.M.CLORE,A.M.GRONENBORN REVDAT 4 29-NOV-17 2CBH 1 REMARK HELIX REVDAT 3 24-FEB-09 2CBH 1 VERSN REVDAT 2 01-APR-03 2CBH 1 JRNL REVDAT 1 15-JAN-90 2CBH 0 JRNL AUTH J.KRAULIS,G.M.CLORE,M.NILGES,T.A.JONES,G.PETTERSSON, JRNL AUTH 2 J.KNOWLES,A.M.GRONENBORN JRNL TITL DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF JRNL TITL 2 THE C-TERMINAL DOMAIN OF CELLOBIOHYDROLASE I FROM JRNL TITL 3 TRICHODERMA REESEI. A STUDY USING NUCLEAR MAGNETIC RESONANCE JRNL TITL 4 AND HYBRID DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING. JRNL REF BIOCHEMISTRY V. 28 7241 1989 JRNL REFN ISSN 0006-2960 JRNL PMID 2554967 JRNL DOI 10.1021/BI00444A016 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2CBH 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_1000177900. 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 : 41 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: 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 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 1 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 2 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 3 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 4 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 5 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 6 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 7 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 8 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 9 HIS A 4 CG HIS A 4 ND1 -0.113 REMARK 500 10 HIS A 4 CG HIS A 4 ND1 -0.113 REMARK 500 11 HIS A 4 CG HIS A 4 ND1 -0.118 REMARK 500 12 HIS A 4 CG HIS A 4 ND1 -0.117 REMARK 500 13 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 14 HIS A 4 CG HIS A 4 ND1 -0.116 REMARK 500 15 HIS A 4 CG HIS A 4 ND1 -0.113 REMARK 500 16 HIS A 4 CG HIS A 4 ND1 -0.113 REMARK 500 17 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 18 HIS A 4 CG HIS A 4 ND1 -0.117 REMARK 500 19 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 20 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 21 HIS A 4 CG HIS A 4 ND1 -0.119 REMARK 500 22 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 23 HIS A 4 CG HIS A 4 ND1 -0.113 REMARK 500 24 HIS A 4 CG HIS A 4 ND1 -0.112 REMARK 500 25 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 26 HIS A 4 CG HIS A 4 ND1 -0.113 REMARK 500 27 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 28 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 29 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 30 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 31 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 32 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 33 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 34 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 35 HIS A 4 CG HIS A 4 ND1 -0.111 REMARK 500 36 HIS A 4 CG HIS A 4 ND1 -0.115 REMARK 500 37 HIS A 4 CG HIS A 4 ND1 -0.116 REMARK 500 38 HIS A 4 CG HIS A 4 ND1 -0.117 REMARK 500 39 HIS A 4 CG HIS A 4 ND1 -0.117 REMARK 500 40 HIS A 4 CG HIS A 4 ND1 -0.114 REMARK 500 41 HIS A 4 CG HIS A 4 ND1 -0.115 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 4 158.84 -47.84 REMARK 500 1 TYR A 5 23.66 46.91 REMARK 500 1 PRO A 30 24.36 -68.59 REMARK 500 1 TYR A 31 17.56 -154.29 REMARK 500 1 TYR A 32 131.97 -170.21 REMARK 500 2 ALA A 20 152.64 -45.26 REMARK 500 2 PRO A 30 23.51 -69.03 REMARK 500 2 TYR A 31 21.64 -155.26 REMARK 500 2 TYR A 32 130.62 -173.68 REMARK 500 3 TYR A 5 17.03 52.89 REMARK 500 3 ILE A 11 153.20 -44.51 REMARK 500 3 SER A 14 22.78 -140.27 REMARK 500 3 ALA A 20 159.32 -44.42 REMARK 500 3 LEU A 28 -60.98 -108.14 REMARK 500 3 PRO A 30 24.40 -68.80 REMARK 500 4 TYR A 5 9.75 56.96 REMARK 500 4 SER A 14 55.36 -110.60 REMARK 500 4 ALA A 20 150.04 -48.42 REMARK 500 4 SER A 21 154.87 -48.74 REMARK 500 4 PRO A 30 23.63 -69.21 REMARK 500 4 TYR A 31 19.89 -155.39 REMARK 500 4 TYR A 32 117.83 -173.00 REMARK 500 5 PRO A 30 24.93 -66.94 REMARK 500 5 TYR A 31 14.10 -154.72 REMARK 500 5 TYR A 32 130.16 -172.47 REMARK 500 6 SER A 14 58.18 -114.51 REMARK 500 6 PRO A 30 24.62 -68.27 REMARK 500 6 TYR A 31 10.34 -150.52 REMARK 500 6 TYR A 32 127.73 -173.65 REMARK 500 7 TYR A 5 18.05 53.59 REMARK 500 7 ALA A 20 171.18 -59.90 REMARK 500 7 PRO A 30 23.40 -67.60 REMARK 500 7 TYR A 31 16.30 -154.62 REMARK 500 7 TYR A 32 133.72 -174.69 REMARK 500 8 PRO A 30 24.56 -67.75 REMARK 500 8 TYR A 31 16.13 -153.39 REMARK 500 8 TYR A 32 125.47 -174.80 REMARK 500 9 SER A 3 -168.11 -103.02 REMARK 500 9 PRO A 30 24.65 -66.97 REMARK 500 9 TYR A 31 12.53 -149.51 REMARK 500 9 TYR A 32 134.67 -170.59 REMARK 500 10 GLN A 2 -164.52 -101.66 REMARK 500 10 ALA A 20 140.14 -39.96 REMARK 500 10 PRO A 30 25.37 -66.07 REMARK 500 10 TYR A 31 13.53 -153.72 REMARK 500 10 TYR A 32 137.57 -175.31 REMARK 500 11 SER A 3 -162.34 -113.73 REMARK 500 11 SER A 14 55.41 -106.75 REMARK 500 11 PRO A 30 24.09 -70.24 REMARK 500 11 TYR A 31 10.82 -149.55 REMARK 500 REMARK 500 THIS ENTRY HAS 169 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CBH RELATED DB: PDB DBREF 2CBH A 1 36 UNP P62694 GUX1_TRIRE 478 513 SEQRES 1 A 36 THR GLN SER HIS TYR GLY GLN CYS GLY GLY ILE GLY TYR SEQRES 2 A 36 SER GLY PRO THR VAL CYS ALA SER GLY THR THR CYS GLN SEQRES 3 A 36 VAL LEU ASN PRO TYR TYR SER GLN CYS LEU SHEET 1 A 3 TYR A 5 GLY A 9 0 SHEET 2 A 3 THR A 24 LEU A 28 -1 SHEET 3 A 3 SER A 33 LEU A 36 -1 SSBOND 1 CYS A 8 CYS A 25 1555 1555 2.03 SSBOND 2 CYS A 19 CYS A 35 1555 1555 2.03 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 - v 29 2 Bytes