1PJ2

crystal structure of human mitochondrial nad(p)+-dependent malic enzyme in a pentary complex with natural substrate malate, cofactor nadh, mn++, and allosteric activator fumarate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 66
  • Norm. En. per Res.: -2.771
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-83.8136	87.6069	-515.679	-511.8857	203	18	4	22335	0	57	66
A-C	-12.5838	7.9534	-137.344	-141.9744	63	7	0	5923	0	14	13
A-D	-20.9025	-6.0909	-258.722	-285.7155	119	12	1	7428	4	37	37
B-C	-7.9809	4.4231	-244.6	-248.1578	127	7	0	7583	4	37	30
B-D	-25.9456	6.782	-163.721	-182.8845	66	6	0	6350	0	14	14
C-D	-85.3968	92.853	-511.572	-504.1158	206	16	3	22150	0	57	63

Interface residues

• A-B: ALA1039B, ALA1065B, ALA39A, ALA65A, ARG1033B, ARG1045B, ARG1067B, ARG1070B, ARG1091B, ARG1128B, ARG1129B, ARG1245B, ARG128A, ARG129A, ARG245A, ARG33A, ARG45A, ARG67A, ARG70A, ARG91A, ASN1031B, ASN1035B, ASN1071B, ASN1092B, ASN1149B, ASN149A, ASN31A, ASN35A, ASN71A, ASN92A, ASP1062B, ASP1139B, ASP1148B, ASP1204B, ASP1215B, ASP139A, ASP148A, ASP204A, ASP215A, ASP62A, CYS1202B, CYS202A, GLN1046B, GLN1051B, GLN1064B, GLN1089B, GLN1122B, GLN122A, GLN46A, GLN51A, GLN64A, GLN89A, GLU1023B, GLU1059B, GLU1080B, GLU1090B, GLU1152B, GLU152A, GLU23A, GLU59A, GLU80A, GLU90A, GLY1025B, GLY1037B, GLY1049B, GLY1052B, GLY1087B, GLY1124B, GLY1132B, GLY1206B, GLY1220B, GLY124A, GLY132A, GLY206A, GLY220A, GLY25A, GLY37A, GLY49A, GLY52A, GLY87A, HIS1069B, HIS1125B, HIS1142B, HIS125A, HIS142A, HIS69A, ILE1058B, ILE1063B, ILE1083B, ILE1085B, ILE1088B, ILE1126B, ILE1135B, ILE1137B, ILE1146B, ILE1203B, ILE126A, ILE135A, ILE137A, ILE146A, ILE203A, ILE58A, ILE63A, ILE83A, ILE85A, ILE88A, LEU1028B, LEU1030B, LEU1042B, LEU1048B, LEU1050B, LEU1053B, LEU1054B, LEU1066B, LEU1079B, LEU1095B, LEU1133B, LEU1199B, LEU1212B, LEU1221B, LEU133A, LEU199A, LEU212A, LEU221A, LEU28A, LEU30A, LEU42A, LEU48A, LEU50A, LEU53A, LEU54A, LEU66A, LEU79A, LEU95A, LYS1024B, LYS1026B, LYS1036B, LYS1057B, LYS1074B, LYS1131B, LYS131A, LYS22A, LYS24A, LYS26A, LYS36A, LYS57A, LYS74A, PHE1040B, PHE1068B, PHE1127B, PHE1134B, PHE1217B, PHE127A, PHE134A, PHE217A, PHE40A, PHE68A, PRO1027B, PRO1032B, PRO1055B, PRO1056B, PRO1130B, PRO1151B, PRO1216B, PRO130A, PRO151A, PRO216A, PRO27A, PRO32A, PRO55A, PRO56A, SER1136B, SER1138B, SER1145B, SER136A, SER138A, SER145A, THR1060B, THR1076B, THR60A, THR76A, TRP1150B, TRP150A, TYR1084B, TYR1123B, TYR1175B, TYR1218B, TYR1222B, TYR123A, TYR175A, TYR218A, TYR222A, TYR84A, VAL1143B, VAL1147B, VAL1174B, VAL1201B, VAL1205B, VAL143A, VAL147A, VAL174A, VAL201A, VAL205A
• A-C: ARG2045C, ARG45A, ASP2568C, ASP568A, GLN2043C, GLN2046C, GLN2051C, GLN43A, GLN46A, GLN51A, GLU2023C, GLU2044C, GLU23A, GLU2571C, GLU44A, GLU571A, GLY2025C, GLY2049C, GLY2052C, GLY25A, GLY49A, GLY52A, ILE2021C, ILE2058C, ILE21A, ILE58A, LEU2028C, LEU2042C, LEU2048C, LEU2050C, LEU2054C, LEU2565C, LEU2566C, LEU28A, LEU42A, LEU48A, LEU50A, LEU54A, LEU565A, LEU566A, LYS2022C, LYS2024C, LYS2057C, LYS22A, LYS24A, LYS26A, LYS57A, PRO2027C, PRO2055C, PRO2056C, PRO2567C, PRO2573C, PRO27A, PRO55A, PRO567A, PRO56A, PRO573A, TRP2572C, TRP572A, TYR2570C, TYR570A, VAL2569C, VAL569A
• A-D: ALA3540D, ALA540A, ARG140A, ARG144A, ARG194A, ARG197A, ARG245A, ARG248A, ARG3140D, ARG3144D, ARG3197D, ARG3245D, ARG3248D, ARG3484D, ARG3542D, ARG484A, ARG542A, ARG556A, ASN149A, ASN153A, ASN249A, ASN3149D, ASN3153D, ASN3249D, ASN3482D, ASN482A, ASP139A, ASP148A, ASP204A, ASP244A, ASP3139D, ASP3148D, ASP3204D, ASP3244D, ASP3568D, ASP568A, CYS274A, CYS3274D, CYS3481D, CYS481A, GLN223A, GLN230A, GLN3223D, GLN3230D, GLU271A, GLU3271D, GLU3545D, GLU3571D, GLU545A, GLU571A, GLY141A, GLY220A, GLY247A, GLY3141D, GLY3220D, GLY3247D, HIS142A, HIS154A, HIS3142D, HIS3154D, HIS3485D, HIS485A, ILE135A, ILE137A, ILE146A, ILE21A, ILE3021D, ILE3135D, ILE3137D, ILE3146D, LEU221A, LEU3221D, LEU3566D, LEU566A, LYS22A, LYS272A, LYS3022D, LYS3240D, LYS3272D, PHE134A, PHE3134D, PHE3541D, PHE541A, PRO151A, PRO3151D, PRO3544D, PRO3567D, PRO3573D, PRO544A, PRO567A, PRO573A, SER136A, SER138A, SER145A, SER3136D, SER3138D, SER3145D, THR243A, THR250A, THR3243D, THR3250D, THR3483D, THR483A, TRP3572D, TRP572A, TYR222A, TYR273A, TYR3222D, TYR3273D, TYR3535D, TYR3543D, TYR3570D, TYR535A, TYR543A, TYR570A, VAL143A, VAL3143D, VAL3569D, VAL569A
• B-C: ALA1540B, ALA2540C, ARG1140B, ARG1144B, ARG1194B, ARG1197B, ARG1245B, ARG1248B, ARG1484B, ARG1542B, ARG2140C, ARG2144C, ARG2194C, ARG2197C, ARG2245C, ARG2248C, ARG2484C, ARG2542C, ARG2556C, ASN1149B, ASN1153B, ASN1249B, ASN1482B, ASN2149C, ASN2153C, ASN2249C, ASN2482C, ASP1139B, ASP1148B, ASP1204B, ASP1244B, ASP1568B, ASP2139C, ASP2148C, ASP2204C, ASP2244C, ASP2568C, CYS1274B, CYS2274C, CYS2481C, GLN1223B, GLN1230B, GLN2223C, GLN2230C, GLU1152B, GLU1271B, GLU1545B, GLU1571B, GLU2152C, GLU2271C, GLU2545C, GLU2571C, GLY1141B, GLY1220B, GLY1247B, GLY2141C, GLY2220C, GLY2247C, HIS1142B, HIS1154B, HIS1485B, HIS2142C, HIS2154C, HIS2485C, ILE1021B, ILE1135B, ILE1137B, ILE1146B, ILE2021C, ILE2135C, ILE2137C, ILE2146C, LEU1221B, LEU1566B, LEU2221C, LEU2480C, LEU2566C, LYS1022B, LYS1240B, LYS1272B, LYS2022C, LYS2272C, PHE1134B, PHE1541B, PHE2134C, PHE2541C, PRO1151B, PRO1544B, PRO1567B, PRO1573B, PRO2151C, PRO2544C, PRO2546C, PRO2567C, PRO2573C, SER1136B, SER1138B, SER1145B, SER2136C, SER2138C, SER2145C, THR1243B, THR1250B, THR1483B, THR2243C, THR2250C, THR2483C, TRP1150B, TRP1572B, TRP2150C, TRP2572C, TYR1222B, TYR1273B, TYR1535B, TYR1543B, TYR1570B, TYR2222C, TYR2246C, TYR2273C, TYR2535C, TYR2543C, TYR2552C, TYR2570C, VAL1143B, VAL1569B, VAL2143C, VAL2569C
• B-D: ARG1045B, ARG3045D, ASP1568B, ASP3568D, GLN1043B, GLN1046B, GLN1051B, GLN3043D, GLN3046D, GLN3051D, GLU1023B, GLU1044B, GLU1571B, GLU3023D, GLU3044D, GLU3571D, GLY1025B, GLY1049B, GLY1052B, GLY3025D, GLY3049D, GLY3052D, ILE1021B, ILE1058B, ILE3021D, ILE3058D, LEU1028B, LEU1030B, LEU1042B, LEU1048B, LEU1050B, LEU1053B, LEU1054B, LEU1565B, LEU1566B, LEU3028D, LEU3042D, LEU3048D, LEU3050D, LEU3054D, LEU3565D, LEU3566D, LYS1022B, LYS1024B, LYS1026B, LYS1057B, LYS3022D, LYS3024D, LYS3026D, LYS3057D, PRO1027B, PRO1055B, PRO1056B, PRO1567B, PRO1573B, PRO3027D, PRO3055D, PRO3056D, PRO3567D, PRO3573D, TRP1572B, TRP3572D, TYR1570B, TYR3570D, VAL1569B, VAL3569D
• C-D: ALA2039C, ALA2065C, ALA3039D, ALA3065D, ARG2033C, ARG2045C, ARG2067C, ARG2070C, ARG2091C, ARG2128C, ARG2129C, ARG2245C, ARG3033D, ARG3045D, ARG3067D, ARG3070D, ARG3091D, ARG3128D, ARG3129D, ARG3245D, ASN2031C, ASN2035C, ASN2071C, ASN2092C, ASN2149C, ASN3031D, ASN3035D, ASN3071D, ASN3092D, ASN3149D, ASP2062C, ASP2139C, ASP2148C, ASP2204C, ASP2215C, ASP3062D, ASP3139D, ASP3148D, ASP3204D, ASP3215D, CYS2202C, CYS3202D, GLN2046C, GLN2051C, GLN2064C, GLN2089C, GLN2122C, GLN3046D, GLN3051D, GLN3064D, GLN3089D, GLN3122D, GLU2023C, GLU2059C, GLU2080C, GLU2090C, GLU2093C, GLU2152C, GLU3023D, GLU3059D, GLU3080D, GLU3090D, GLU3152D, GLY2025C, GLY2037C, GLY2049C, GLY2052C, GLY2087C, GLY2124C, GLY2132C, GLY2206C, GLY2220C, GLY3025D, GLY3037D, GLY3049D, GLY3052D, GLY3087D, GLY3124D, GLY3132D, GLY3206D, GLY3220D, HIS2069C, HIS2125C, HIS2142C, HIS3069D, HIS3125D, HIS3142D, ILE2058C, ILE2063C, ILE2083C, ILE2085C, ILE2088C, ILE2126C, ILE2135C, ILE2137C, ILE2146C, ILE2203C, ILE3058D, ILE3063D, ILE3083D, ILE3085D, ILE3088D, ILE3126D, ILE3135D, ILE3137D, ILE3146D, ILE3203D, LEU2028C, LEU2030C, LEU2042C, LEU2048C, LEU2050C, LEU2053C, LEU2054C, LEU2066C, LEU2079C, LEU2095C, LEU2133C, LEU2199C, LEU2212C, LEU2221C, LEU3028D, LEU3030D, LEU3042D, LEU3048D, LEU3050D, LEU3053D, LEU3054D, LEU3066D, LEU3079D, LEU3095D, LEU3133D, LEU3199D, LEU3212D, LEU3221D, LYS2024C, LYS2026C, LYS2036C, LYS2057C, LYS2074C, LYS2131C, LYS3024D, LYS3026D, LYS3036D, LYS3057D, LYS3074D, LYS3131D, PHE2040C, PHE2068C, PHE2127C, PHE2134C, PHE2217C, PHE3040D, PHE3068D, PHE3127D, PHE3134D, PHE3217D, PRO2027C, PRO2032C, PRO2055C, PRO2056C, PRO2130C, PRO2151C, PRO2216C, PRO3027D, PRO3032D, PRO3055D, PRO3056D, PRO3130D, PRO3151D, PRO3216D, SER2077C, SER2136C, SER2138C, SER2145C, SER3136D, SER3138D, SER3145D, THR2034C, THR2060C, THR2076C, THR3034D, THR3060D, THR3076D, TRP2150C, TRP3150D, TYR2084C, TYR2123C, TYR2175C, TYR2218C, TYR2222C, TYR3084D, TYR3123D, TYR3175D, TYR3218D, TYR3222D, VAL2143C, VAL2147C, VAL2174C, VAL2201C, VAL2205C, VAL3143D, VAL3147D, VAL3174D, VAL3201D, VAL3205D