Header list of 1y7k.pdb file
Complete list - t 20 2 Bytes
HEADER SIGNALING PROTEIN 08-DEC-04 1Y7K
TITLE NMR STRUCTURE FAMILY OF HUMAN AGOUTI SIGNALLING PROTEIN (80-132:
TITLE 2 Q115Y, S124Y)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: AGOUTI SIGNALING PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDIES 80-132;
COMPND 5 SYNONYM: AGOUTI SWITCH PROTEIN;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: SEQUENCE OCCURS NATURALLY IN HUMANS, GENES ASIP,
SOURCE 4 AGTI, AGTIL, ASP
KEYWDS MELANOCORTIN; INHIBITOR; CYSTINE KNOT; GPCR; ENDOGENOUS ANTAGONIST;
KEYWDS 2 INVERSE AGONIST, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 21
MDLTYP MINIMIZED AVERAGE
AUTHOR J.C.MCNULTY,P.J.JACKSON,D.A.THOMPSON,B.CHAI,I.GANTZ,G.S.BARSH,
AUTHOR 2 P.E.DAWSON,G.L.MILLHAUSER
REVDAT 3 20-OCT-21 1Y7K 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1Y7K 1 VERSN
REVDAT 1 15-FEB-05 1Y7K 0
JRNL AUTH J.C.MCNULTY,P.J.JACKSON,D.A.THOMPSON,B.CHAI,I.GANTZ,
JRNL AUTH 2 G.S.BARSH,P.E.DAWSON,G.L.MILLHAUSER
JRNL TITL STRUCTURES OF THE AGOUTI SIGNALING PROTEIN.
JRNL REF J.MOL.BIOL. V. 346 1059 2005
JRNL REFN ISSN 0022-2836
JRNL PMID 15701517
JRNL DOI 10.1016/J.JMB.2004.12.030
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH J.C.MCNULTY,D.A.THOMPSON,K.A.BOLIN,J.WILKEN,G.S.BARSH,
REMARK 1 AUTH 2 G.L.MILLHAUSER
REMARK 1 TITL HIGH-RESOLUTION NMR STRUCTURE OF THE CHEMICALLY-SYNTHESIZED
REMARK 1 TITL 2 MELANOCORTIN RECEPTOR BINDING DOMAIN AGRP(87-132) OF THE
REMARK 1 TITL 3 AGOUTI-RELATED PROTEIN
REMARK 1 REF BIOCHEMISTRY V. 40 15520 2001
REMARK 1 REFN ISSN 0006-2960
REMARK 1 REFERENCE 2
REMARK 1 AUTH P.J.JACKSON,J.C.MCNULTY,Y.K.YANG,D.A.THOMPSON,B.CHAI,
REMARK 1 AUTH 2 I.GANTZ,G.S.BARSH,G.L.MILLHAUSER
REMARK 1 TITL DESIGN, PHARMACOLOGY, AND NMR STRUCTURE OF A MINIMIZED
REMARK 1 TITL 2 CYSTINE KNOT WITH AGOUTI-RELATED PROTEIN ACTIVITY
REMARK 1 REF BIOCHEMISTRY V. 41 7565 2002
REMARK 1 REFN ISSN 0006-2960
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CYANA 1.0.6, CYANA 1.0.6
REMARK 3 AUTHORS : GUENTERT, HERRMANN, MUMENTHALER, WUTHRICH (CYANA),
REMARK 3 GUENTERT, HERRMANN, MUMENTHALER, WUTHRICH (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THIS STRUCTURE FAMILY REPRESENTS ONE OF
REMARK 3 TWO MAJOR CONFORMERS PRESENT IN SOLUTION. THE TWO CONFORMERS
REMARK 3 ARISE FROM THE CIS-TRANS PROLINE ISOMERIZATION OF THE ALA104-
REMARK 3 PRO105 PEPTIDE BOND.
REMARK 4
REMARK 4 1Y7K COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-DEC-04.
REMARK 100 THE DEPOSITION ID IS D_1000031215.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288; 288
REMARK 210 PH : 5.0; 4.0
REMARK 210 IONIC STRENGTH : 100 MM D3-ACETIC ACID/SODIUM
REMARK 210 ACETATE; 100 MM D3-ACETIC ACID/
REMARK 210 SODIUM ACETATE
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM ASIP(80-132: Q115Y, S124Y),
REMARK 210 100 MM D3-ACETIC ACID/D3-SODIUM
REMARK 210 ACETATE, 90% H2O 10% D2O; 1 MM
REMARK 210 ASIP(80-132: Q115Y, S124Y), 100
REMARK 210 MM D3-ACETIC ACID/D3-SODIUM
REMARK 210 ACETATE, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.3, VNMR 6.1C
REMARK 210 METHOD USED : SIMULATED ANNEALING / TORSION
REMARK 210 ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 21
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES, IN CONJUNCTION WITH A SEMI-AUTOMATED
REMARK 210 ASSIGNMENT PROTOCOL.
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 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 1-21
REMARK 465 RES C SSSEQI
REMARK 465 LYS A 80
REMARK 465 LYS A 81
REMARK 465 VAL A 82
REMARK 465 VAL A 83
REMARK 465 ARG A 84
REMARK 465 PRO A 85
REMARK 465 ARG A 86
REMARK 465 THR A 87
REMARK 465 PRO A 88
REMARK 465 LEU A 89
REMARK 465 SER A 90
REMARK 465 ALA A 91
REMARK 465 PRO A 92
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 HG SER A 129 O CYS A 132 1.54
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
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 ATM2 ATM3
REMARK 500 1 ARG A 97 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 ALA A 106 CB - CA - C ANGL. DEV. = 9.6 DEGREES
REMARK 500 1 ARG A 117 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 ARG A 120 NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 1 ARG A 120 NE - CZ - NH2 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 ARG A 126 NE - CZ - NH1 ANGL. DEV. = 4.9 DEGREES
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 ARG A 97 66.18 -111.14
REMARK 500 1 ALA A 106 -126.05 56.81
REMARK 500 1 PHE A 119 -87.62 64.79
REMARK 500 1 ASN A 131 -80.16 -90.76
REMARK 500 2 ALA A 95 -82.79 66.39
REMARK 500 2 THR A 96 -34.01 175.38
REMARK 500 2 CYS A 100 79.71 41.96
REMARK 500 2 ALA A 104 83.07 59.61
REMARK 500 2 ALA A 106 23.87 -154.77
REMARK 500 2 CYS A 107 162.32 66.84
REMARK 500 2 SER A 113 -169.71 -104.90
REMARK 500 2 PHE A 119 -62.03 -171.44
REMARK 500 2 LEU A 130 -74.50 65.98
REMARK 500 2 ASN A 131 50.27 -97.22
REMARK 500 3 VAL A 94 -114.25 -107.68
REMARK 500 3 ALA A 95 -82.08 -176.00
REMARK 500 3 THR A 96 -34.23 174.89
REMARK 500 3 ALA A 104 76.42 72.31
REMARK 500 3 PRO A 105 -80.25 -75.08
REMARK 500 3 ALA A 106 23.70 -154.72
REMARK 500 3 CYS A 107 165.09 62.14
REMARK 500 3 SER A 113 -169.72 -129.53
REMARK 500 3 PHE A 119 -73.30 -37.38
REMARK 500 3 ALA A 122 106.89 62.43
REMARK 500 3 LEU A 128 -46.86 -134.66
REMARK 500 3 LEU A 130 -165.16 45.37
REMARK 500 4 ALA A 95 -88.35 64.24
REMARK 500 4 THR A 96 -38.43 -175.06
REMARK 500 4 CYS A 100 82.69 -62.98
REMARK 500 4 ALA A 104 71.64 66.64
REMARK 500 4 ALA A 106 121.66 -174.95
REMARK 500 4 CYS A 107 165.30 -44.47
REMARK 500 4 SER A 113 -169.06 -112.45
REMARK 500 4 PHE A 119 -71.34 -66.46
REMARK 500 4 SER A 121 -70.41 -114.70
REMARK 500 4 LEU A 128 -51.16 -120.35
REMARK 500 4 LEU A 130 29.84 -161.52
REMARK 500 5 ALA A 95 -89.57 64.33
REMARK 500 5 THR A 96 -39.27 -172.41
REMARK 500 5 CYS A 100 83.62 -63.28
REMARK 500 5 ALA A 104 70.43 66.63
REMARK 500 5 ALA A 106 116.70 -174.75
REMARK 500 5 CYS A 107 163.54 -44.44
REMARK 500 5 SER A 113 -159.07 -121.58
REMARK 500 5 PHE A 118 -65.41 -120.42
REMARK 500 5 PHE A 119 -66.76 -179.73
REMARK 500 5 SER A 121 -60.17 -127.76
REMARK 500 5 LEU A 130 -72.87 66.88
REMARK 500 6 ALA A 95 -87.38 64.53
REMARK 500 6 THR A 96 -32.85 174.37
REMARK 500
REMARK 500 THIS ENTRY HAS 201 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1Y7J RELATED DB: PDB
REMARK 900 RELATED ID: 1HYK RELATED DB: PDB
REMARK 900 NMR STRUCTURE OF HUMAN AGOUTI-RELATED PROTEIN (87-132)
REMARK 900 RELATED ID: 1MR0 RELATED DB: PDB
REMARK 900 NMR STRUCTURE OF HUMAN AGOUTI-RELATED PROTEIN (87-120: C105A)
DBREF 1Y7K A 80 132 UNP P42127 ASIP_HUMAN 80 132
SEQADV 1Y7K TYR A 115 UNP P42127 GLN 115 ENGINEERED MUTATION
SEQADV 1Y7K TYR A 124 UNP P42127 SER 124 ENGINEERED MUTATION
SEQRES 1 A 53 LYS LYS VAL VAL ARG PRO ARG THR PRO LEU SER ALA PRO
SEQRES 2 A 53 CYS VAL ALA THR ARG ASN SER CYS LYS PRO PRO ALA PRO
SEQRES 3 A 53 ALA CYS CYS ASP PRO CYS ALA SER CYS TYR CYS ARG PHE
SEQRES 4 A 53 PHE ARG SER ALA CYS TYR CYS ARG VAL LEU SER LEU ASN
SEQRES 5 A 53 CYS
SHEET 1 A 2 SER A 113 TYR A 115 0
SHEET 2 A 2 TYR A 124 ARG A 126 -1 O ARG A 126 N SER A 113
SSBOND 1 CYS A 93 CYS A 108 1555 1555 2.01
SSBOND 2 CYS A 100 CYS A 114 1555 1555 2.00
SSBOND 3 CYS A 107 CYS A 125 1555 1555 2.01
SSBOND 4 CYS A 111 CYS A 132 1555 1555 2.01
SSBOND 5 CYS A 116 CYS A 123 1555 1555 2.01
CISPEP 1 PRO A 102 PRO A 103 1 7.78
CISPEP 2 PRO A 102 PRO A 103 2 -0.02
CISPEP 3 PRO A 102 PRO A 103 3 -0.03
CISPEP 4 PRO A 102 PRO A 103 4 0.07
CISPEP 5 PRO A 102 PRO A 103 5 -0.01
CISPEP 6 PRO A 102 PRO A 103 6 0.01
CISPEP 7 PRO A 102 PRO A 103 7 0.02
CISPEP 8 PRO A 102 PRO A 103 8 0.02
CISPEP 9 PRO A 102 PRO A 103 9 0.01
CISPEP 10 PRO A 102 PRO A 103 10 0.03
CISPEP 11 PRO A 102 PRO A 103 11 0.05
CISPEP 12 PRO A 102 PRO A 103 12 -0.06
CISPEP 13 PRO A 102 PRO A 103 13 0.02
CISPEP 14 PRO A 102 PRO A 103 14 0.00
CISPEP 15 PRO A 102 PRO A 103 15 -0.05
CISPEP 16 PRO A 102 PRO A 103 16 -0.01
CISPEP 17 PRO A 102 PRO A 103 17 -0.04
CISPEP 18 PRO A 102 PRO A 103 18 0.01
CISPEP 19 PRO A 102 PRO A 103 19 -0.02
CISPEP 20 PRO A 102 PRO A 103 20 -0.04
CISPEP 21 PRO A 102 PRO A 103 21 0.06
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
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