カルサイト・ハイドロキシアパタイト結晶表面とペプチドのFMO相互作用解析

Abstract

カルサイトとその表面に特異的に吸着する DDGSDD モチーフの複合系，ハイドロキシアパタイトとESQES モチーフの複合系を対象に，フラグメント分子軌道法 (FMO 法) に基づく Pair Interaction Energy Decomposition Analysis (PIEDA) 解析を用いて，結晶-ペプチド間の相互作用エネルギーの成分解析を行った．さらに，PIEDA解析の結果や結晶-残基間の距離，残基の構造的特徴を特徴量として残基-結晶間の相互作用エネルギーの重回帰分析を行った．これらの結果を両複合系で比較したところ，カルサイト系では残基と近距離のフラグメントとの相互作用が，ハイドロキシアパタイト系では残基-結晶表面間の距離が，残基-結晶間相互作用において最も寄与が大きい特徴量であることが分かった．

Figures

Figure 1.

 Structure of calcite system

Figure 2.

 Interface of Peptide-Crystal in calcite system

Figure 3.

 Structure of hydroxyapatite system

Figure 4.

 Interface of Peptide-Crystal in hydroxyapatite system

Tables

Table 1. Result of IFIE and PIEDA analysis in calcite system

Residue	IFIE (kcal/mol)	ES (kcal/mol)	EX (kcal/mol)	CT (kcal/mol)	DI (kcal/mol)
Asp1	-8.54	-6.76	3.87	-2.98	-2.67
Asp2	-8.09	-5.71	2.95	-2.01	-3.32
Gly3	-10.76	-7.95	2.11	-2.58	-2.34
Ser4	-19.67	-19.18	8.27	-3.21	-5.55
Asp5	-63.05	-58.82	3.89	-4.20	-3.92
Asp6	-79.37	-77.32	15.54	-9.25	-8.34
Total	-189.5	-175.74	36.63	-24.23	-26.14

Table 2. Result of comparative analysis (Asp2, Asp5) in calcite system

Residue	Asp2	Asp5
IFIE (kcal/mol)	-8.09	-63.05
IFIE with short range fragments (kcal/mol)	-24.54	-82.42
Distance between residue and surface of crystal (Å)	4.18	3.29
EX (kcal/mol)	2.95	3.89
CT (kcal/mol)	-2.01	-4.20
DI (kcal/mol)	-3.32	-3.92

Table 3. Result of regression analysis in calcite system

Explained variables	Partial regression coefficient
IFIE with short range fragments	0.411
Number of Carboxylic groups	0.353
DI	0.280
CT	0.231
Number of Amino groups	0.138
Charge	0.131
Distance between residue and surface of crystal	0.089
Number of Hydroxy groups	0.048
q	0.037

Table 4. Result of IFIE and PIEDA analysis in hydroxyapatite system

Residue	IFIE (kcal/mol)	ES (kcal/mol)	EX (kcal/mol)	CT (kcal/mol)	DI (kcal/mol)
Glu1	-38.59	-40.93	37.27	-18.37	-16.56
Ser2	-27.83	-31.77	0.00	4.48	-0.54
Gln3	-39.94	-42.32	17.53	-7.63	-7.52
Glu4	-70.90	-65.59	15.31	-11.57	-9.05
Ser5	-94.08	-108.49	49.23	-19.91	-14.91
Total	-280.30	-289.10	119.34	-61.96	-48.58

Table 5. Result of comparative analysis (Ser2, Ser5) in hydroxyapatite system

Residue	Ser2	Ser5
IFIE (kcal/mol)	-27.83	-94.08
IFIE with short range fragments (kcal/mol)	-44.60	-94.88
Distance between residue and surface of crystal (Å)	5.56	1.81
EX (kcal/mol)	0.00	49.23
CT (kcal/mol)	4.48	-19.91
DI (kcal/mol)	-0.54	-14.91

Table 6. Result of regression analysis in hydroxyapatite system

Explained variables	Partial regression coefficient
Distance between residue and surface of crystal	1.430
CT	1.016
DI	0.865
Number of Carboxylic groups	0.689
q	0.643
Charge	0.457
Number of Hydroxy groups	0.442
IFIE with short range fragments	0.190
Number of Amino groups	0.091

Table 7. Result of volume and polarizability

	CO32-	PO43-
Volume (bohr3)	493.0	681.1
Polarizability (Å)	30.8	52.8

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