Header list of 1g9e.pdb file
Complete list - b 23 2 Bytes
HEADER IMMUNE SYSTEM 23-NOV-00 1G9E
TITLE SOLUTION STRUCTURE AND RELAXATION MEASUREMENTS OF AN ANTIGEN-FREE
TITLE 2 HEAVY CHAIN VARIABLE DOMAIN (VHH) FROM LLAMA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: H14;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: LAMA GLAMA;
SOURCE 3 ORGANISM_COMMON: LLAMA;
SOURCE 4 ORGANISM_TAXID: 9844;
SOURCE 5 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;
SOURCE 6 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 4932
KEYWDS BETA BARREL, IMMUNE SYSTEM
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR J.-G.RENISIO,J.PEREZ,M.CZISCH,M.GUENNEUGUES,O.BORNET,L.FRENKEN,
AUTHOR 2 C.CAMBILLAU,H.DARBON
REVDAT 3 23-FEB-22 1G9E 1 REMARK
REVDAT 2 24-FEB-09 1G9E 1 VERSN
REVDAT 1 23-OCT-02 1G9E 0
JRNL AUTH J.-G.RENISIO,J.PEREZ,M.CZISCH,M.GUENNEUGUES,O.BORNET,
JRNL AUTH 2 L.FRENKEN,C.CAMBILLAU,H.DARBON
JRNL TITL SOLUTION STRUCTURE AND BACKBONE DYNAMICS OF AN ANTIGEN-FREE
JRNL TITL 2 HEAVY CHAIN VARIABLE DOMAIN (VHH) FROM LLAMA
JRNL REF PROTEINS V. 47 546 2002
JRNL REFN ISSN 0887-3585
JRNL PMID 12001233
JRNL DOI 10.1002/PROT.10096.ABS
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : UXNMR 2.6, CNS 1.0
REMARK 3 AUTHORS : BRUKER (UXNMR), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 1295 RESTRAINTS, 1181 ARE
REMARK 3 NOE-DERIVED
REMARK 3 DISTANCE CONSTRAINTS, 57 DIHEDRAL ANGLE RESTRAINTS, 51 DISTANCE
REMARK 3 RESTRAINTS
REMARK 3 FROM HYDROGEN BONDS AND 6 FROM THE DISULFIDE BRIDGE.
REMARK 4
REMARK 4 1G9E COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-NOV-00.
REMARK 100 THE DEPOSITION ID IS D_1000012397.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300
REMARK 210 PH : 4.6
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 3MM 15N H14; 10MM DEUTERATED NA
REMARK 210 ACETATE PH4.6
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : UXNMR 2.6, XEASY 1.3.13, DIANA
REMARK 210 2.8
REMARK 210 METHOD USED : DISTANCE GEOMETRY, MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY, STRUCTURES
REMARK 210 WITH FAVORABLE NON-BOND ENERGY,
REMARK 210 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: 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: 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 VAL A 12 113.29 -162.29
REMARK 500 1 ARG A 27 107.83 -169.99
REMARK 500 1 THR A 28 120.37 -170.10
REMARK 500 1 SER A 30 -81.51 -110.16
REMARK 500 1 VAL A 48 -67.09 -126.90
REMARK 500 1 ASP A 54 -79.50 -177.48
REMARK 500 1 SER A 55 64.95 169.88
REMARK 500 1 ALA A 56 -75.98 -129.36
REMARK 500 1 ARG A 57 -164.22 176.39
REMARK 500 1 SER A 62 37.19 -79.48
REMARK 500 1 VAL A 64 21.63 -156.82
REMARK 500 1 ALA A 75 -47.99 -134.46
REMARK 500 1 LYS A 76 -64.36 -130.07
REMARK 500 1 LYS A 77 70.87 167.66
REMARK 500 1 SER A 85 48.96 34.96
REMARK 500 1 PRO A 88 1.59 -69.71
REMARK 500 1 THR A 91 101.55 -51.79
REMARK 500 1 VAL A 115 -168.84 -121.62
REMARK 500 1 SER A 116 -87.42 -165.34
REMARK 500 2 TYR A 32 90.35 -69.42
REMARK 500 2 VAL A 48 -67.80 -130.00
REMARK 500 2 TRP A 53 -167.33 -105.86
REMARK 500 2 ASP A 54 26.27 44.19
REMARK 500 2 SER A 55 78.50 41.88
REMARK 500 2 ALA A 56 -72.87 -113.61
REMARK 500 2 SER A 62 33.66 -82.33
REMARK 500 2 VAL A 64 19.70 -148.46
REMARK 500 2 ARG A 65 79.25 -62.49
REMARK 500 2 LYS A 76 -57.53 -134.16
REMARK 500 2 LYS A 77 70.96 173.42
REMARK 500 2 SER A 85 40.75 38.99
REMARK 500 2 THR A 91 107.70 -53.18
REMARK 500 2 ALA A 92 -177.65 -170.61
REMARK 500 2 GLU A 100 108.72 -173.75
REMARK 500 2 GLN A 109 -69.74 -140.36
REMARK 500 2 VAL A 115 -158.55 -108.31
REMARK 500 2 SER A 116 -58.40 78.92
REMARK 500 3 ALA A 14 154.26 -46.54
REMARK 500 3 VAL A 48 -66.64 -129.19
REMARK 500 3 SER A 55 -102.34 -87.20
REMARK 500 3 ALA A 56 -35.05 177.25
REMARK 500 3 SER A 63 -10.23 84.38
REMARK 500 3 VAL A 64 16.67 -154.20
REMARK 500 3 LYS A 76 29.09 -140.25
REMARK 500 3 SER A 85 43.32 37.21
REMARK 500 3 THR A 91 107.79 -53.97
REMARK 500 3 GLU A 100 113.69 -162.49
REMARK 500 3 GLN A 109 -63.23 -98.81
REMARK 500 3 SER A 116 -54.53 -150.76
REMARK 500 4 THR A 31 32.02 71.69
REMARK 500
REMARK 500 THIS ENTRY HAS 306 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1G9E A 1 117 GB 4165492 CAA15406 1 117
SEQRES 1 A 117 GLN VAL GLN LEU GLN GLU SER GLY GLY GLY LEU VAL GLN
SEQRES 2 A 117 ALA GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY
SEQRES 3 A 117 ARG THR GLY SER THR TYR ASP MET GLY TRP PHE ARG GLN
SEQRES 4 A 117 ALA PRO GLY LYS GLU ARG GLU SER VAL ALA ALA ILE ASN
SEQRES 5 A 117 TRP ASP SER ALA ARG THR TYR TYR ALA SER SER VAL ARG
SEQRES 6 A 117 GLY ARG PHE THR ILE SER ARG ASP ASN ALA LYS LYS THR
SEQRES 7 A 117 VAL TYR LEU GLN MET ASN SER LEU LYS PRO GLU ASP THR
SEQRES 8 A 117 ALA VAL TYR THR CYS GLY ALA GLY GLU GLY GLY THR TRP
SEQRES 9 A 117 ASP SER TRP GLY GLN GLY THR GLN VAL THR VAL SER SER
SHEET 1 A 4 GLN A 3 GLN A 5 0
SHEET 2 A 4 LEU A 18 SER A 25 -1 O ALA A 23 N GLN A 5
SHEET 3 A 4 THR A 78 MET A 83 -1 N VAL A 79 O CYS A 22
SHEET 4 A 4 PHE A 68 ARG A 72 -1 N THR A 69 O GLN A 82
SHEET 1 B 5 THR A 58 TYR A 60 0
SHEET 2 B 5 ARG A 45 ASN A 52 -1 O ALA A 50 N TYR A 59
SHEET 3 B 5 ASP A 33 GLN A 39 -1 O MET A 34 N ILE A 51
SHEET 4 B 5 CYS A 96 GLU A 100 -1 N GLY A 97 O GLY A 35
SHEET 5 B 5 THR A 103 TRP A 107 -1 N THR A 103 O GLU A 100
SHEET 1 C 2 ALA A 92 TYR A 94 0
SHEET 2 C 2 THR A 111 VAL A 113 -1 O THR A 111 N TYR A 94
SSBOND 1 CYS A 22 CYS A 96 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 - b 23 2 Bytes