3K9B

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

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 68
  • Norm. En. per Res.: -2.3535
• 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	-26.5451	-52.6217	-80.8736	-160.0404	68	6	1	4504	1	29	18
A-C	-20.0866	-31.1194	-115.006	-166.212	72	10	1	5145	0	29	20
B-C	-4.4178	-35.4317	-88.7822	-128.6317	66	5	1	4385	1	28	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, GLU2334B, GLY1061A, GLY2181B, GLY2259B, GLY2325B, HIS1030A, HIS2184B, HIS2284B, ILE2323B, LEU1060A, LEU1063A, LEU1112A, LEU1295A, LEU2328B, LEU2329B, LYS1057A, LYS1078A, LYS1111A, LYS1289A, LYS2262B, LYS2275B, LYS2330B, MET1086A, MET2282B, MET2326B, PHE1076A, PRO1054A, PRO1058A, PRO1059A, PRO1062A, PRO1073A, PRO1084A, PRO1085A, PRO2062B, SER1075A, SER1113A, SER2279B, THR1290A, THR2276B, THR2277B, THR2278B, THR2331B, TRP1074A, TYR1083A, TYR1118A, VAL2281B, VAL2283B, VAL2322B
• A-C: ALA1280A, ALA3056C, ALA3071C, ARG1186A, ARG1287A, ARG3064C, ARG3287C, ASN3079C, ASP1182A, ASP1324A, ASP3115C, CYS1274A, CYS1285A, CYS3116C, GLN1288A, GLN3288C, GLU1183A, GLU1266A, GLU3072C, GLU3114C, GLU3291C, GLU3292C, GLY1181A, GLY1325A, GLY3031C, GLY3061C, HIS1184A, HIS1284A, HIS3030C, ILE1323A, LEU1328A, LEU1329A, LEU3060C, LEU3063C, LEU3110C, LEU3112C, LYS1262A, LYS1275A, LYS1330A, LYS3057C, LYS3078C, LYS3111C, LYS3289C, MET1282A, MET1326A, MET3086C, PHE3076C, PRO1062A, PRO3054C, PRO3058C, PRO3059C, PRO3062C, PRO3073C, PRO3084C, PRO3085C, SER1279A, SER3075C, 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, ASP2115B, ASP3182C, ASP3324C, CYS2116B, CYS3285C, GLN2288B, GLN3288C, GLU2072B, GLU2114B, GLU2291B, GLU2292B, GLU3183C, GLU3334C, GLY2031B, GLY2061B, GLY3181C, GLY3259C, GLY3325C, HIS2030B, HIS3184C, HIS3284C, ILE3323C, LEU2060B, LEU2063B, LEU2112B, LEU3328C, LEU3329C, LYS2057B, LYS2078B, LYS2111B, LYS2289B, LYS3275C, LYS3330C, MET2086B, MET3282C, MET3326C, PHE2076B, PRO2054B, PRO2058B, PRO2059B, PRO2062B, PRO2073B, PRO2084B, PRO2085B, PRO3062C, SER2075B, SER2113B, SER3279C, THR2290B, THR3066C, THR3277C, THR3278C, THR3331C, TRP2074B, TYR2118B, VAL3281C, VAL3283C, VAL3322C