- PDB-1mdi: HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE INTERME... -
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基本情報
登録情報
データベース: PDB / ID: 1mdi
タイトル
HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE INTERMEDIATE BETWEEN MUTANT HUMAN THIOREDOXIN AND A 13 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN NFKB
AT POSITION 74 THR WAS FOUND BY WOLMAN ET AL., JOURNAL OF BIOCHEMISTRY 263, 15506 (1988).
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実験情報
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実験
実験
手法: 溶液NMR
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試料調製
結晶化
*PLUS
手法: other
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解析
精密化
ソフトェア番号: 1 詳細: THE 3D STRUCTURE OF THE HUMAN THIOREDOXIN-NFKB PEPTIDE COMPLEX IN SOLUTION BY NMR IS BASED ON 3213 EXPERIMENTAL RESTRAINTS COMPRISING: 2546 STRUCTURE USEFUL INTERPROTON DISTANCE RESTRAINTS 36 ...詳細: THE 3D STRUCTURE OF THE HUMAN THIOREDOXIN-NFKB PEPTIDE COMPLEX IN SOLUTION BY NMR IS BASED ON 3213 EXPERIMENTAL RESTRAINTS COMPRISING: 2546 STRUCTURE USEFUL INTERPROTON DISTANCE RESTRAINTS 36 RESTRAINTS FOR 18 BACKBONE H-BONDS 44 RESTRAINTS FOR 6 BOUND WATER MOLECULES 300 TORSION ANGLE RESTRAINTS (104 PHI, 76 PSI, 78 CHI1 AND 31 CHI2 FOR HUMAN THIOREDOXIN, AND 7 CHI1 AND 4 CHI2 RESTRAINTS FOR THE NFKB PEPTIDE) 88 HN-HALPHA THREE-BOND COUPLING CONSTANTS 102 13CALPHA AND 97 13CB CHEMICAL SHIFT RESTRAINTS. THE BREAKDOWN OF THE INTERPROTON DISTANCE RESTRAINTS IS AS FOLLOWS: INTRAMOLECULAR HTRX RESTRAINTS: 503 SEQUENTIAL 437 SHORT RANGE (1 < |I-J|<=5) 727 LONG RANGE (|I-J|>5) 690 INTRARESIDUE INTRAMOLECULAR PEPTIDE RESTRAINTS: 115 INTERMOLECULAR HTRX-NFKB: 74 THE STRUCTURES ARE CALCULATED USING THE HYBRID METRIC MATRIX DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING METHOD DESCRIBED BY: NILGES, M., CLORE, G.M. & GRONENBORN, A.M. (1988) FEBS LETT 229, 317 - 324. ALL STRUCTURAL STATISTICS ARE GIVEN IN THE REFERENCE. THE STRUCTURE FOUND IN PDB ENTRY 1MDI IS THE RESTRAINED MINIMIZED AVERAGE STRUCTURE: (SA)R. THIS IS OBTAINED BY FIRST AVERAGING THE COORDINATES OF THE INDIVIDUAL 60 DYNAMICAL SIMULATED ANNEALING SA STRUCTURES BEST FITTED TO RESIDUES 1 - 105 OF HTRX AND RESIDUES 57 - 67 OF THE PEPTIDE AND SUBJECTING THE RESULTING COORDINATES TO RESTRAINED MINIMIZATION. THE LAST NUMBER COLUMN IN THIS SET OF COORDINATES (THE B-FACTOR COLUMN IN X-RAY STRUCTURES) GIVES THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SA STRUCTURES AND THE MEAN STRUCTURE. THE NUMBERS IN THE LAST COLUMN OF THE INDIVIDUAL STRUCTURES HAVE NO MEANING.