STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS, STRUCTURES WITH THE LOWEST ENERGY,TARGET FUNCTION
代表モデル
モデル #1
lowest energy
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要素
#1: タンパク質・ペプチド
ZERVAMICINIIB
タイプ: Peptaibol / クラス: 抗生剤 / 分子量: 1823.183 Da / 分子数: 1 / 由来タイプ: 天然 詳細: ZERVAMICIN IS A HEXADECAMERIC HELICAL PEPTIDE. THE N-TERM IS ACETYLATED (RESIDUE 0) 由来: (天然) EMERICELLOPSIS SALMOSYNNEMATA (菌類) / 株: 336 IMI 58330 / 参照: NOR: NOR01092, Zervamicin IIB
構成要素の詳細
ZERVAMICIN IIB IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL FAMILY OF MEMBRANE CHANNEL FORMING ...ZERVAMICIN IIB IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES. HERE, ZERVAMICIN IS REPRESENTED BY THE SEQUENCE (SEQRES)
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験
タイプ: LONG RANGE 2D-HNCO
NMR実験の詳細
Text: THIS STRUCTURE IS A REFINED STRUCTURE OF PREVIOUS DEPOSITION (1DLZ) ON THE BASIS OF HYDROGEN BOND RESTRAINTS, DETERMINED EXPERIMENTALY. INCLUDING RESTRAINTS FOR OBSERVED BIFURCATED HYDROGEN BOND.
タイプ: Bruker Avance / 製造業者: Bruker / モデル: Avance / 磁場強度: 500 MHz
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解析
NMR software
名称
開発者
分類
FANTOM 4.0
VONFREYBERG
精密化
XWINNMR 2.6
構造決定
XEASY X
構造決定
DYANA 1.5
構造決定
精密化
手法: SIMULATED ANNEALING, TORSION ANGLE DYNAMICS, ENERGY MINIMISATION ソフトェア番号: 1 詳細: STRUCTURE WAS REFINED USING ADDITIONAL 22/22 (UPPER/LOWER) RESTRAINTS FOR HYDROGEN BONDS. REFINEMENT WAS DONE IN ECEPP/2 FORCE FIELD USING IMPLICIT SOLVENT MODEL
代表構造
選択基準: lowest energy
NMRアンサンブル
コンフォーマー選択の基準: STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS, STRUCTURES WITH THE LOWEST ENERGY,TARGET FUNCTION 計算したコンフォーマーの数: 1000 / 登録したコンフォーマーの数: 24