Header list of 1go9.pdb file
Complete list - 21 201 Bytes
HEADER HORMONE 20-OCT-01 1GO9
TITLE MONITORING THE STRUCTURAL CONSEQUENCES OF PHE12-->D-PHE12
TITLE 2 AND LEU15-->AIB15 SUBSTITUTION IN H/R CORTICOTROPIN
TITLE 3 RELEASING HORMONE: IMPLICATIONS FOR DESIGN OF CRH
TITLE 4 ANTAGONISTS.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CORTICOTROPIN RELEASING HORMONE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: CORTICOLIBERIN;
COMPND 5 MUTATION: YES;
COMPND 6 OTHER_DETAILS: SYNTHETIC ANALOGUE WITH ISOLEUCINE-AMIDE
COMPND 7 C-TERMINUS
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 4 ORGANISM_COMMON: HUMAN;
SOURCE 5 ORGANISM_TAXID: 9606;
SOURCE 6 OTHER_DETAILS: SYNTHETIC ANALOGUE SYNTHESIZED THROUGH
SOURCE 7 SOLID PHASE SYNTHESIS USING FMOC/TBU SYNTHETIC PROTOCOLS.
SOURCE 8 NATIVE PHE12 AND LEU15 HAS BEEN SUBSTITUTED BY D-PHE AND
SOURCE 9 ALPHA-AMINOISOBUTYRIC ACID
KEYWDS HORMONE, CORTICOTROPIN RELEASING HORMONE, SYNTHETIC
KEYWDS 2 ANALOGUES, SOLID PHASE SYNTHESIS, NMR, SOLUTIONS STRUCTURE
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR G.A.SPYROULIAS,S.PAPAZACHARIAS,G.PAIRAS,P.CORDOPATIS
REVDAT 4 21-DEC-16 1GO9 1 COMPND SOURCE REMARK VERSN
REVDAT 4 2 DBREF SEQADV
REVDAT 3 24-FEB-09 1GO9 1 VERSN
REVDAT 2 12-DEC-02 1GO9 1 JRNL
REVDAT 1 31-OCT-01 1GO9 0
JRNL AUTH G.A.SPYROULIAS,S.PAPAZACHARIAS,G.PAIRAS,
JRNL AUTH 2 P.CORDOPATIS
JRNL TITL MONITORING THE STRUCTURAL CONSEQUENCES OF PHE12--
JRNL TITL 2 >D-PHE AND LEU15-->AIB SUBSTITUTION IN HUMAN/RAT
JRNL TITL 3 CORTICOTROPIN RELEASING HORMONE. IMPLICATIONS FOR
JRNL TITL 4 DESIGN OF CRH ANTAGONISTS.
JRNL REF EUR.J.BIOCHEM. V. 269 6009 2002
JRNL REFN ISSN 0014-2956
JRNL PMID 12473096
JRNL DOI 10.1046/J.1432-1033.2002.03278.X
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH C.ROMIER,J.M.BERNASSAU,C.CAMBILLAU,H.DARBON
REMARK 1 TITL SOLUTION STRUCTURE OF HUMAN CORTICOTROPIN
REMARK 1 TITL 2 RELEASING FACTOR BY 1H NMR AND DISTANCE GEOMETRY
REMARK 1 TITL 3 WITH RESTRAINED MOLECULAR DYNAMICS.
REMARK 1 REF PROTEIN ENG. V. 6 149 1993
REMARK 1 REFN ISSN 0269-2139
REMARK 1 PMID 8386360
REMARK 1 DOI 10.1093/PROTEIN/6.2.149
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 5.0
REMARK 3 AUTHORS : PETER KOLLMAN, DAVE CASE, KEN MERZ, THOMAS
REMARK 3 CHEATHAM, CARLOS SIMMERLING, TOM DARDEN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN
REMARK 3 THE JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1GO9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 22-OCT-01.
REMARK 100 THE PDBE ID CODE IS EBI-8727.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : 3.8
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 34% H2O / 66% TFE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, TOCSY; NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA AND AMBER
REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY
REMARK 210 SIMULATED ANNEALING IN TORSION
REMARK 210 ANGLE SPACE
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 40
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING
REMARK 210 1H-1H DOUBLE-RESONANCE NMR SPECTROSCOPY. NMR-DERRIVED
REMARK 210 DISTANCE RESTRAINTS AND 3JHAHN COUPLING CONSTANTS AS WELL
REMARK 210 AS H-BOND CONSTRAINTS USED IN STRUCTURAL CALCULATION AND
REMARK 210 REFIMENT PROCEEDURE.
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 GLU A 17 -67.34 -96.34
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1GO9 A 1 41 UNP P06850 CRF_HUMAN 154 194
SEQADV 1GO9 DPN A 12 UNP P06850 PHE 165 ENGINEERED MUTATION
SEQADV 1GO9 AIB A 15 UNP P06850 LEU 168 ENGINEERED MUTATION
SEQADV 1GO9 NH2 A 42 UNP P06850 AMIDATION
SEQRES 1 A 42 SER GLU GLU PRO PRO ILE SER LEU ASP LEU THR DPN HIS
SEQRES 2 A 42 LEU AIB ARG GLU VAL LEU GLU MET ALA ARG ALA GLU GLN
SEQRES 3 A 42 LEU ALA GLN GLN ALA HIS SER ASN ARG LYS LEU MET GLU
SEQRES 4 A 42 ILE ILE NH2
HET DPN A 12 20
HET AIB A 15 13
HET NH2 A 42 3
HETNAM DPN D-PHENYLALANINE
HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID
HETNAM NH2 AMINO GROUP
FORMUL 1 DPN C9 H11 N O2
FORMUL 1 AIB C4 H9 N O2
FORMUL 2 NH2 H2 N
HELIX 1 1 ILE A 6 VAL A 18 1 13
HELIX 2 2 GLU A 20 ILE A 40 1 21
LINK C THR A 11 N DPN A 12 1555 1555 1.33
LINK C DPN A 12 N HIS A 13 1555 1555 1.33
LINK C LEU A 14 N AIB A 15 1555 1555 1.33
LINK C AIB A 15 N ARG A 16 1555 1555 1.34
LINK C ILE A 41 N NH2 A 42 1555 1555 1.33
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
Complete list - 21 201 Bytes