Table 3.
Interactions of ERβ/eNOS/genistein-17β estradiol complexes on target gene promoters.
| Molecule | Number of interaction | Point interaction | Binding energy |
|---|---|---|---|
| ERβ, 17-β estradiol, eNOS + BCLX | 27 (4 hydrogen bonds, 23 van der waals interaction) | G(-29A) → Gln1167, Ser1171, Glu1168; G(-25A) → Ser 619; A(-23A) → Pro621, Ser617, Ser624; G(-22A) → Ser617, Ile616, Ser625; C(10B) → Glu1168; C(9B) → Arg1172, Asp620, Thr1118, Thr1121, Asn1122; C(8B) → Ser619, Gln1176, Ser619, Arg655, Ala656; C (7B) → Cys618, Ser619, Arg655, Ile1173, Ser1177; C(6B) → Gln1176. | −543.07 kJ/mol |
| ERβ, genistein, eNOS + BCLX | 36 (4 hydrogen bonds, 32 van der waals interaction) | G(-29A) → Tyr488, Tyr411, Arg655, Ile1173, Ser1177; G(-28A) → Ser619, Ile1173, Gln1176, Arg655, Ala656, Ile1173; G(-27A) → Arg1172, Gln1176, Thr1118, Arg1172; G(-26A) → Arg1172; G(-25A) → Glu1168; T(-24A) → Glu1168; A(-20A) → Leu968; A(-19A) → Arg963, Gly967; C(11B) → Tyr411, Leu413, Val414; C(8B) → Gln1176; C(7B) → Arg1172; A(6B) → Glu1168, Ser1171, Phe906, Asp966; T(5B) → Gln1167; T(3B) → Arg1079 | −681.94 kJ/mol |
| ERβ, 17-β estradiol, eNOS + Casp3 | 23 (4 hydrogen bond, 19 van der waals interaction) | T (-121A) → Ser1171; G(-115A) → Ser617, ys618, Pro621, Ser624; C(-114A) → Ser617; A (-81B) → Glu1168; A(-83B) → Arg1172, Asp620, Thr1118, Thr1121; G(-84B) → Ser619, Asp620, Arg1172, Arg655, Arg656; C(-85B) → Ile1173, Gln1176, Arg655, Gln1176, Ser1177. | −522.93 kJ/mol |
| ERβ, genistein, eNOS + Casp3 | 16 (one hydrogen bond, 15 van der waals interaction) | G(-115A) → Ala1098; C(-114A) → Thr1094, Glu1095; G(-107A) → Val414; A(-106A) → Ser619; G(-105A) → Glu1168, Arg1172; C(-104A) → Glu1168; (C(-91B) → Arg1093; G(-92B) → Arg1093, Gln1125, Thr1126, Arg1129; C(-93B) → Gln1089, Asp1090; C(-94B) → Lys1085. | −636.42 kJ/mol |
| ERβ, 17-β estradiol, eNOS + Ki-67 | 21 (4 hydrogen bond, 17 van der waals interaction) | G(-41A) → Gln1176, Ser1177; G(-40A) → Ser619, Arg655, Ile1173; G(-39A) → Ser619, Asp620, Thr1121; C(-38A) → Asp620, Arg1172, Asn1122; T(-37A) → Arg1172; C(-25B) → Ile616, Ser617, Ser624, Ser625; G(-26B) → Cys618, Ser624; C(-32B) → Glu1168. | −546.92 kJ/mol |
| ERβ, genistein, eNOS + Ki-67 | 29 (5 hydrogen bond, 24 van der waals interaction) | C(-44A) → Arg1049, Arg1079; C(-42A) → Gln1167; G(-41A) → Phe906, Asp966, Ser1171; G(-40A) → Glu1168, Ser1171; G(-39A) → Arg1172; G(-22B) → Arg963; G(-23B) → Arg963, Gly967, Leu968; C(-28B) → Glu1168; C(-29B) → Glu1168; G(-30B) → Arg1172, Thr1118; A(-31B) → Arg1172, Gln1176, Arg655, Ala656, Ile1173; C(-32B) → Ser619, Ile1173, Arg655, Ile1173, Ser1177. | −638.37 kJ/mol |
| ERβ, 17-β estradiol, eNOS + CyclinD1 | 26 (3 hydrogen bond, 23 van der waals interaction) | C(-75A) → Ser1171; T(-74A) → Arg1172; T(-69A) → Ser617, Cys618, Pro621, Ser617, Ser624; C(-68A) → Ser617, Ile616; A(-36B) → Glu1168; A(-37B) → Arg1172, Asp620, Thr1118, Thr1121; A(-38B) → Ser619, Asp620, Arg1172, Gln1176, Arg655, Ala656; C(-39B) → Ile1173, Gln1176, Arg655, Ile1173, Gln1176, Ser1177. | −542.26 kJ/mol |
| ERβ, genistein, eNOS + CyclinD1 | 26 (2 hydrogen bond, 24 van der waals interaction) | T(-74A) → Leu971; T(-73A) → Leu968, Gly969, Pro970; T(-72A) →Leu968; G(-71A) → Arg963; T(-66A) → Lys1085; T(-65A) → Lys1085; T(-62A) → Leu413; T(-61A) → Val414; T(-40B) → Thr775, Arg1079; A(-41B) → Arg1079; G(-42B) → Arg1165, Thr1166, Gln1167, Glu1168; A(-43B) → Glu1168, Ser1171; T(-51B) → Thr415, Thr417; G(-52B) → Thr415. | −616.27 kJ/mol |
| ERβ, 17-β estradiol, eNOS + hTERT | 20 (5 hydrogen bond, 15 van der waals interaction) | G(-163A) → Arg764, Ser765; C(-162A) → Ser765, Arg782; C(-161A) → His949; C(-160A) → Glu1033; C(-159A) → Thr948, Glu1033; G(-158A) → Ser947; C(-150B) → Ser947, Pro950, Gly787, Gly951; A(-151B) → Pro946, Pro950, Gln792, Tyr793, Pro946; G(-152B) → Ser448, Gln794. | −611.79 kJ/mol |
| ERβ, genistein eNOS + hTERT | 22 (4 hydrogen bond, 18 van der waals interaction) | G(-170A) → Leu971; G(-169A) → Gly967, Leu968, Gly969,; A(-168A) → Arg963, Leu968; C(-167A) → Leu968; C(-160A) →Gln1176, Tyr411, Gln1176; C(-159A) → Tyr411, Leu477; G(-158A) → Tyr411, Glu474; T(-157A) → His467; C(-156A) → Arg466; G(-144B) → Gln1167, Ser1171; G(-152B) → Pro412, Leu413. | −722.43 kJ/mol |
| ERβ, 17-β estradiol, eNOS + POT1 | 43 (5 hydrogen bond, 38 van der waals interaction) | C(-21A) →Trp345, Asp349; T(-20A) → Trp345, Asp349, Ile348, Phe387; C(-19A) → Asp349, Arg388, Glu389; C(-18A) → Asp349, Ala589, Glu592, Met593; C(-17A) → Ser638; G(-16A) → Asp637, Ser638; T(-15A) → Glu562, Asp637; G(-10A) → Ala515; T(-9A) → Ala515; A(20B) → Asn598; C(16B) → Lys353; A(15B) → Lys353, Glu562, Gly352, Lys353, Asp363; C(13B) → Glu562, His563, Glu564; T(12B) → Thr644. | −494.65 kJ/mol |
| ERβ, genistein eNOS + POT1 | 20 (4 hydrogen bond, 16 van der waals interaction) | G(-24A) → Arg898; C(-23A) → Arg898, Glu474, Leu477, Asn478; G(-22A) → Glu474; G(-16A) → Lys1085; T(-15A) → Tyr1087, Asp1090; T(-14A) → Asn1122, Gln1125, Arg1129; G(-13A) → Arg1129; A(-12A) → Arg1093; G(19B) → Glu1168, Ser1171; G(18B) → Gln1176; C(16B) → Val414; C(10B) → Thr1094, Glu1095; A(9B) → Ala1098. | −566.02 kJ/mol |