2HRQ

crystal structure of human liver carboxylesterase 1 (hce1) in covalent complex with the nerve agent soman (gd)

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 66
  • Norm. En. per Res.: -2.7099
• Hub Node: A(2)

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	-19.9241	-54.9414	-103.99	-178.8555	66	5	1	4979	2	29	19
A-C	-26.0449	-54.8428	-98.3632	-179.2509	71	6	1	4946	2	29	19
B-C	-6.6659	-53.6474	-111.664	-171.9773	71	6	1	5188	2	30	19
B-E	0.0	0.0	-0.1128	-0.1128	6	0	0	35	0	1	4
D-E	-12.4208	-52.3184	-106.14	-170.8792	68	2	1	4956	2	29	19
D-F	-30.2152	-51.1657	-106.022	-187.4029	70	4	1	5007	2	29	20
E-F	-20.4911	-53.5438	-113.312	-187.3469	71	5	1	5145	2	30	19

Interface residues

• A-B: ALA1056A, ALA1071A, ALA2280B, ARG1064A, ARG1287A, ARG2186B, ARG2287B, ASN1079A, ASP1115A, ASP2182B, ASP2324B, CYS1116A, CYS2285B, GLN1288A, GLN2288B, GLU1072A, GLU1114A, GLU1291A, GLU1292A, GLU2183B, GLY1031A, GLY1061A, GLY2181B, GLY2325B, HIS1030A, HIS2184B, HIS2284B, ILE2323B, LEU1060A, LEU1063A, LEU1112A, LEU2328B, LEU2329B, LYS1057A, LYS1078A, LYS1111A, LYS1289A, LYS2275B, LYS2330B, MET1086A, MET2282B, MET2326B, PHE1076A, PRO1054A, PRO1058A, PRO1059A, PRO1062A, PRO1073A, PRO1084A, PRO1085A, PRO2062B, SER1075A, SER1113A, SER2185B, SER2279B, THR1290A, THR2066B, THR2277B, THR2278B, THR2331B, TRP1074A, TYR1118A, VAL1077A, VAL2281B, VAL2283B, VAL2322B
• A-C: ALA1280A, ALA3056C, ALA3071C, ARG1186A, ARG1287A, ARG3064C, ARG3287C, ASN3079C, ASP1182A, ASP1260A, ASP1324A, ASP3115C, CYS1285A, CYS3116C, GLN1288A, GLN3288C, GLU1183A, GLU3072C, GLU3114C, GLU3291C, GLU3292C, GLY1181A, GLY1325A, GLY3061C, HIS1184A, HIS1284A, HIS3030C, ILE1323A, LEU1327A, LEU1328A, LEU1329A, LEU3060C, LEU3063C, LEU3112C, LYS1262A, LYS1275A, LYS1330A, LYS3057C, LYS3078C, LYS3111C, LYS3289C, MET1282A, MET1326A, MET3086C, PHE3076C, PRO1062A, PRO3054C, PRO3058C, PRO3059C, PRO3062C, PRO3073C, PRO3084C, PRO3085C, SER1279A, SER3075C, SER3082C, SER3113C, THR1066A, THR1276A, THR1277A, THR1278A, THR1331A, THR3088C, THR3290C, TRP3074C, TYR3083C, TYR3118C, VAL1281A, VAL1283A, VAL1322A, VAL3077C
• B-C: ALA2056B, ALA2071B, ALA3280C, ARG2064B, ARG2287B, ARG3186C, ARG3287C, ASN2079B, ASN3188C, ASP2115B, ASP3182C, ASP3324C, CYS2116B, CYS3285C, GLN2288B, GLN3288C, GLU2072B, GLU2114B, GLU2291B, GLU2292B, GLU3183C, GLY2031B, GLY2061B, GLY3181C, GLY3325C, HIS2030B, HIS3184C, HIS3284C, ILE3323C, LEU2060B, LEU2063B, LEU2110B, LEU2112B, LEU2295B, LEU3327C, LEU3328C, LEU3329C, LYS2057B, LYS2078B, LYS2111B, LYS2289B, LYS3275C, LYS3330C, MET2086B, MET3282C, MET3326C, PHE2076B, PRO2054B, PRO2058B, PRO2059B, PRO2062B, PRO2073B, PRO2084B, PRO2085B, PRO3062C, SER2075B, SER2113B, SER3279C, THR2088B, THR2290B, THR3066C, THR3276C, THR3277C, THR3278C, TRP2074B, TYR2083B, TYR2118B, VAL2077B, VAL3281C, VAL3283C, VAL3322C
• B-E: GLN5309E, GLU2394B, GLU2398B, LEU2395B, LEU5308E, LYS2553B
• D-E: ALA4056D, ALA4071D, ALA5280E, ARG4064D, ARG4287D, ARG5186E, ARG5287E, ASN4079D, ASP4115D, ASP5182E, ASP5324E, CYS4116D, CYS5285E, GLN4288D, GLN5288E, GLU4072D, GLU4114D, GLU4291D, GLU4292D, GLU5183E, GLY4031D, GLY4061D, GLY5181E, GLY5325E, HIS4030D, HIS5184E, HIS5284E, ILE5323E, LEU4060D, LEU4063D, LEU4112D, LEU5328E, LEU5329E, LYS4057D, LYS4078D, LYS4111D, LYS4289D, LYS5275E, LYS5330E, MET4086D, MET5282E, MET5326E, PHE4076D, PRO4054D, PRO4058D, PRO4059D, PRO4062D, PRO4073D, PRO4084D, PRO4085D, PRO5062E, SER4075D, SER4082D, SER4113D, SER5279E, THR4290D, THR5066E, THR5276E, THR5277E, THR5278E, THR5331E, TRP4074D, TYR4083D, TYR4118D, VAL4077D, VAL5281E, VAL5283E, VAL5322E
• D-F: ALA4280D, ALA6056F, ALA6071F, ARG4186D, ARG4287D, ARG6064F, ARG6287F, ASN6079F, ASP4182D, ASP4260D, ASP4324D, ASP6115F, CYS4285D, CYS6116F, GLN4288D, GLN6288F, GLU4183D, GLU6072F, GLU6114F, GLU6291F, GLU6292F, GLY4181D, GLY4325D, GLY6031F, GLY6061F, HIS4184D, HIS4284D, HIS6030F, ILE4323D, LEU4328D, LEU4329D, LEU6060F, LEU6063F, LEU6112F, LYS4262D, LYS4275D, LYS4330D, LYS6057F, LYS6078F, LYS6111F, LYS6289F, MET4282D, MET4326D, MET6086F, PHE6076F, PRO4062D, PRO6054F, PRO6058F, PRO6059F, PRO6062F, PRO6073F, PRO6084F, PRO6085F, SER4279D, SER6075F, SER6113F, THR4066D, THR4276D, THR4277D, THR4278D, THR4331D, THR6088F, THR6290F, TRP6074F, TYR6083F, TYR6118F, VAL4281D, VAL4283D, VAL4322D, VAL6077F
• E-F: ALA5056E, ALA5071E, ALA6280F, ARG5064E, ARG5287E, ARG6186F, ARG6287F, ASN5079E, ASN6188F, ASP5115E, ASP6182F, ASP6324F, CYS5116E, CYS6285F, GLN5288E, GLN6288F, GLU5072E, GLU5114E, GLU5291E, GLU5292E, GLU6183F, GLY5031E, GLY5061E, GLY6181F, GLY6325F, HIS5030E, HIS6184F, HIS6284F, ILE6323F, LEU5060E, LEU5063E, LEU5110E, LEU5112E, LEU5295E, LEU6327F, LEU6328F, LEU6329F, LYS5057E, LYS5078E, LYS5111E, LYS5289E, LYS6275F, LYS6330F, MET5086E, MET6282F, MET6326F, PHE5076E, PRO5054E, PRO5058E, PRO5059E, PRO5062E, PRO5073E, PRO5084E, PRO5085E, PRO6062F, SER5075E, SER5113E, SER6279F, THR5088E, THR5290E, THR6066F, THR6276F, THR6277F, THR6278F, TRP5074E, TYR5083E, TYR5118E, VAL5077E, VAL6281F, VAL6283F, VAL6322F