HEADER MEMBRANE PROTEIN, SIGNALING PROTEIN 18-SEP-09 2KOE
TITLE HUMAN CANNABINOID RECEPTOR 1 - HELIX 7/8 PEPTIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HUMAN CANNABINOID RECEPTOR 1 - HELIX 7/8 PEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 4 ORGANISM_COMMON: HUMAN;
SOURCE 5 ORGANISM_TAXID: 9606
KEYWDS GPCR, HCB1, MEMBRANE PROTEIN, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 18
AUTHOR L.DESHMUKH,O.VINOGRADOVA,A.MAKRIYANNIS,E.TIBURU,S.TYUKHTENKO,D.JANERO
REVDAT 4 13-OCT-21 2KOE 1 REMARK SEQADV
REVDAT 3 08-DEC-09 2KOE 1 JRNL
REVDAT 2 20-OCT-09 2KOE 1 DBREF
REVDAT 1 06-OCT-09 2KOE 0
JRNL AUTH S.TYUKHTENKO,E.K.TIBURU,L.DESHMUKH,O.VINOGRADOVA,D.R.JANERO,
JRNL AUTH 2 A.MAKRIYANNIS
JRNL TITL NMR SOLUTION STRUCTURE OF HUMAN CANNABINOID RECEPTOR-1 HELIX
JRNL TITL 2 7/8 PEPTIDE: CANDIDATE ELECTROSTATIC INTERACTIONS AND
JRNL TITL 3 MICRODOMAIN FORMATION.
JRNL REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 390 441 2009
JRNL REFN ISSN 0006-291X
JRNL PMID 19766594
JRNL DOI 10.1016/J.BBRC.2009.09.053
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AUREMOL, CNS
REMARK 3 AUTHORS : BRUKER BIOSPIN (AUREMOL), BRUNGER, A. ET AL. (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2KOE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-SEP-09.
REMARK 100 THE DEPOSITION ID IS D_1000101371.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM PEPTIDE, 30 % TFE, 95%
REMARK 210 H2O/5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H TOCSY; 2D 1H-1H NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR NIH 2.21
REMARK 210 METHOD USED : DGSA-DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 90
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 18
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 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 O ARG A 24 HG SER A 25 1.42
REMARK 500 O VAL A 16 HZ3 LYS A 26 1.42
REMARK 500 OD1 ASN A 17 HZ2 LYS A 26 1.43
REMARK 500 O PHE A 3 HG SER A 7 1.45
REMARK 500 O ARG A 33 HG SER A 34 1.52
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 LEU A 11 -81.41 -91.81
REMARK 500 1 VAL A 16 96.09 -164.94
REMARK 500 1 ASN A 17 -49.94 -173.56
REMARK 500 1 PRO A 18 22.04 -65.13
REMARK 500 1 ILE A 20 -66.24 -128.27
REMARK 500 1 ALA A 22 -68.56 58.70
REMARK 500 1 LEU A 23 -31.29 174.49
REMARK 500 1 SER A 25 -21.73 57.87
REMARK 500 1 ARG A 33 24.06 -79.08
REMARK 500 1 SER A 34 10.29 -166.32
REMARK 500 1 MET A 35 -55.64 -161.34
REMARK 500 2 THR A 15 -88.69 -116.37
REMARK 500 2 ASN A 17 -51.60 -158.34
REMARK 500 2 PRO A 18 38.27 -65.58
REMARK 500 2 ILE A 19 -75.57 -129.15
REMARK 500 2 ILE A 20 -65.78 -122.66
REMARK 500 2 ALA A 22 -62.56 -24.57
REMARK 500 2 LEU A 23 -73.80 -158.40
REMARK 500 2 SER A 34 -30.67 178.86
REMARK 500 2 MET A 35 -58.94 -130.22
REMARK 500 3 THR A 15 -80.99 -144.10
REMARK 500 3 ASN A 17 -49.82 -158.82
REMARK 500 3 PRO A 18 -4.86 -54.65
REMARK 500 3 ILE A 19 -82.48 -79.72
REMARK 500 3 ILE A 20 -36.80 -150.59
REMARK 500 3 TYR A 21 34.93 -68.07
REMARK 500 3 ALA A 22 73.76 -56.95
REMARK 500 3 LEU A 23 -54.46 68.78
REMARK 500 3 ARG A 29 -77.64 -48.02
REMARK 500 3 MET A 35 -60.35 -143.66
REMARK 500 4 LEU A 11 -73.50 -65.27
REMARK 500 4 ASN A 13 -61.96 -96.12
REMARK 500 4 VAL A 16 97.80 -166.79
REMARK 500 4 ASN A 17 -53.62 -170.79
REMARK 500 4 PRO A 18 38.04 -63.62
REMARK 500 4 ILE A 19 -79.96 -128.96
REMARK 500 4 ILE A 20 -52.37 -130.34
REMARK 500 4 TYR A 21 49.97 -71.21
REMARK 500 4 LEU A 23 -49.86 173.21
REMARK 500 4 SER A 34 6.64 -152.20
REMARK 500 4 MET A 35 -51.55 -154.53
REMARK 500 4 ALA A 39 88.76 -69.59
REMARK 500 5 VAL A 16 80.68 -164.82
REMARK 500 5 ASN A 17 -41.08 -142.71
REMARK 500 5 PRO A 18 3.65 -61.43
REMARK 500 5 ILE A 19 -97.76 -97.61
REMARK 500 5 ALA A 22 -87.83 35.34
REMARK 500 5 LEU A 23 -35.17 167.59
REMARK 500 5 ARG A 24 -73.05 -47.88
REMARK 500 5 ARG A 29 -72.83 -52.24
REMARK 500
REMARK 500 THIS ENTRY HAS 202 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2KOE A 1 40 UNP P21554 CNR1_HUMAN 377 416
SEQADV 2KOE ALA A 6 UNP P21554 CYS 382 ENGINEERED MUTATION
SEQADV 2KOE ALA A 39 UNP P21554 CYS 415 ENGINEERED MUTATION
SEQRES 1 A 40 THR VAL PHE ALA PHE ALA SER MET LEU CYS LEU LEU ASN
SEQRES 2 A 40 SER THR VAL ASN PRO ILE ILE TYR ALA LEU ARG SER LYS
SEQRES 3 A 40 ASP LEU ARG HIS ALA PHE ARG SER MET PHE PRO SER ALA
SEQRES 4 A 40 GLU
HELIX 1 1 THR A 1 VAL A 16 1 16
HELIX 2 2 SER A 25 ARG A 33 1 9
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
(ATOM LINES ARE NOT SHOWN.)
END
