1MX1

crystal structure of human liver carboxylesterase in complex with tacrine

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 167
  • Norm. En. per Res.: -2.6935
• 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	-17.5506	-47.2129	-102.479	-167.2426	68	3	1	4863	2	28	19
A-C	-7.4316	-44.6876	-100.472	-152.5912	67	5	1	4766	2	29	20
A-F	-34.6855	3.9877	-419.503	-450.2008	170	16	5	18375	8	64	66
B-C	-2.2712	-48.3224	-106.578	-157.1716	69	5	1	4931	2	28	19
B-E	-46.8951	10.8553	-368.535	-404.5748	173	23	4	17559	5	66	66
B-F	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
C-D	-48.7342	-2.2254	-398.862	-449.8216	167	21	5	17787	11	65	66
D-E	-17.3565	-47.5965	-106.16	-171.113	69	3	1	4881	2	29	19
D-F	-27.9862	-37.8682	-105.052	-170.9064	69	5	1	4818	2	29	20
E-F	-13.904	-54.0189	-107.73	-175.653	72	4	1	4881	2	28	20

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, LEU1295A, LEU2328B, LEU2329B, LYS1057A, LYS1078A, LYS1111A, LYS1289A, LYS2275B, LYS2330B, MET1086A, MET2282B, MET2326B, PHE1076A, PRO1054A, PRO1058A, PRO1059A, PRO1062A, PRO1073A, PRO1084A, PRO1085A, PRO2062B, SER1075A, SER1113A, SER2279B, THR1088A, THR1290A, THR2066B, THR2276B, THR2277B, THR2278B, THR2331B, TRP1074A, TYR1118A, VAL1077A, VAL2281B, VAL2283B, VAL2322B
• A-C: ALA1280A, ALA3056C, ALA3071C, ARG1186A, ARG1287A, ARG3064C, ARG3287C, ASN3079C, ASP1182A, ASP1324A, ASP3115C, CYS1285A, CYS3116C, GLN1288A, GLN3288C, GLU1183A, GLU3072C, GLU3114C, GLU3291C, GLU3292C, GLY1181A, GLY1325A, GLY3031C, GLY3061C, HIS1184A, HIS1284A, HIS3030C, ILE1323A, LEU1327A, LEU1328A, LEU1329A, LEU3060C, LEU3063C, LEU3112C, 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, THR3290C, TRP3074C, TYR3083C, TYR3118C, VAL1281A, VAL1283A, VAL1322A
• A-F: ALA1093A, ALA1272A, ALA1378A, ALA6093F, ALA6378F, ARG1452A, ARG6452F, ASN6107F, ASP1090A, ASP1307A, ASP1374A, ASP1409A, ASP1415A, ASP1458A, ASP6090F, ASP6307F, ASP6374F, ASP6409F, ASP6415F, ASP6458F, ASP6467F, GLN1095A, GLN1267A, GLN1309A, GLN1316A, GLN1353A, GLN1372A, GLN1375A, GLN6095F, GLN6267F, GLN6309F, GLN6316F, GLN6353F, GLN6372F, GLN6375F, GLU1099A, GLU1292A, GLU1293A, GLU1296A, GLU1370A, GLU6099F, GLU6292F, GLU6293F, GLU6296F, GLU6370F, GLY1094A, GLY1273A, GLY1310A, GLY1356A, GLY1371A, GLY6094F, GLY6310F, GLY6356F, GLY6371F, ILE1465A, ILE6359F, ILE6465F, LEU1096A, LEU1097A, LEU1100A, LEU1295A, LEU1299A, LEU1306A, LEU1308A, LEU1358A, LEU1363A, LEU1368A, LEU1373A, LEU1381A, LEU1382A, LEU1418A, LEU6096F, LEU6097F, LEU6100F, LEU6295F, LEU6299F, LEU6306F, LEU6308F, LEU6358F, LEU6363F, LEU6368F, LEU6373F, LEU6381F, LEU6382F, LEU6418F, LYS1092A, LYS1300A, LYS1302A, LYS1376A, LYS1384A, LYS1393A, LYS1412A, LYS1414A, LYS1460A, LYS1462A, LYS6092F, LYS6300F, LYS6302F, LYS6376F, LYS6384F, LYS6393F, LYS6412F, LYS6413F, LYS6414F, LYS6460F, LYS6462F, MET1301A, MET1361A, MET1364A, MET1379A, MET1459A, MET6301F, MET6361F, MET6364F, MET6379F, MET6459F, PHE1303A, PHE1355A, PHE6303F, PHE6355F, PHE6417F, PRO1091A, PRO1360A, PRO1367A, PRO1461A, PRO6091F, PRO6109F, PRO6360F, PRO6367F, PRO6461F, SER1098A, SER1305A, SER1315A, SER1365A, SER1369A, SER1380A, SER1454A, SER1456A, SER1457A, SER6305F, SER6315F, SER6365F, SER6369F, SER6380F, SER6385F, SER6454F, SER6456F, SER6457F, THR1271A, THR1297A, THR1298A, THR1377A, THR1410A, THR1463A, THR6271F, THR6297F, THR6298F, THR6377F, THR6410F, THR6463F, TRP1357A, TRP1383A, TRP6357F, TRP6383F, TYR1366A, TYR6366F, VAL1411A, VAL1464A, VAL6411F, VAL6464F
• B-C: ALA2056B, ALA2071B, ALA3280C, ARG2064B, ARG2287B, ARG3186C, ARG3287C, ASN2079B, ASP2115B, ASP3182C, ASP3324C, CYS2116B, CYS3285C, GLN2288B, GLN3288C, GLU2072B, GLU2114B, GLU2291B, GLU2292B, GLU3183C, GLY2031B, GLY2061B, GLY3181C, GLY3325C, HIS2030B, HIS3184C, HIS3284C, ILE3323C, LEU2060B, LEU2063B, LEU2112B, LEU2295B, LEU3328C, LEU3329C, LYS2057B, LYS2078B, LYS2111B, LYS2289B, LYS3275C, LYS3330C, MET2086B, MET3282C, MET3326C, PHE2076B, PRO2054B, PRO2058B, PRO2059B, PRO2062B, PRO2073B, PRO2084B, PRO2085B, PRO3062C, SER2075B, SER2082B, SER2113B, SER3279C, THR2290B, THR3066C, THR3276C, THR3277C, THR3278C, THR3331C, TRP2074B, TYR2083B, TYR2118B, VAL2077B, VAL3281C, VAL3283C, VAL3322C
• B-E: ALA2093B, ALA2272B, ALA2378B, ALA5093E, ALA5272E, ALA5378E, ARG2452B, ARG5452E, ASN2107B, ASN5107E, ASP2090B, ASP2307B, ASP2374B, ASP2408B, ASP2409B, ASP2415B, ASP2458B, ASP5090E, ASP5307E, ASP5374E, ASP5408E, ASP5409E, ASP5415E, ASP5458E, GLN2095B, GLN2267B, GLN2309B, GLN2316B, GLN2353B, GLN2372B, GLN2375B, GLN5095E, GLN5267E, GLN5309E, GLN5353E, GLN5372E, GLN5375E, GLU2099B, GLU2292B, GLU2293B, GLU2296B, GLU2370B, GLU5099E, GLU5292E, GLU5293E, GLU5296E, GLU5370E, GLY2094B, GLY2273B, GLY2310B, GLY2356B, GLY2371B, GLY5094E, GLY5310E, GLY5356E, GLY5371E, ILE5359E, ILE5465E, LEU2096B, LEU2097B, LEU2100B, LEU2295B, LEU2299B, LEU2304B, LEU2306B, LEU2308B, LEU2358B, LEU2363B, LEU2368B, LEU2373B, LEU2381B, LEU2382B, LEU2418B, LEU5096E, LEU5097E, LEU5100E, LEU5295E, LEU5299E, LEU5304E, LEU5306E, LEU5308E, LEU5358E, LEU5363E, LEU5368E, LEU5373E, LEU5381E, LEU5382E, LEU5418E, LYS2092B, LYS2300B, LYS2302B, LYS2376B, LYS2384B, LYS2393B, LYS2412B, LYS2413B, LYS2414B, LYS2460B, LYS2462B, LYS5092E, LYS5300E, LYS5302E, LYS5376E, LYS5384E, LYS5393E, LYS5412E, LYS5413E, LYS5414E, LYS5460E, LYS5462E, MET2301B, MET2361B, MET2364B, MET2379B, MET2459B, MET5301E, MET5361E, MET5364E, MET5379E, MET5459E, PHE2303B, PHE2355B, PHE2417B, PHE5303E, PHE5355E, PHE5417E, PRO2091B, PRO2360B, PRO2367B, PRO2461B, PRO5091E, PRO5109E, PRO5360E, PRO5367E, PRO5461E, SER2305B, SER2315B, SER2365B, SER2369B, SER2380B, SER2454B, SER2456B, SER2457B, SER5305E, SER5365E, SER5369E, SER5380E, SER5385E, SER5454E, SER5456E, SER5457E, THR2271B, THR2297B, THR2298B, THR2377B, THR2410B, THR2463B, THR5271E, THR5297E, THR5298E, THR5377E, THR5410E, THR5463E, TRP2357B, TRP2383B, TRP5357E, TRP5383E, TYR2366B, TYR5366E, VAL2411B, VAL2464B, VAL5411E, VAL5464E
• B-F: LYS2300B, LYS6275F
• C-D: ALA3093C, ALA3378C, ALA4093D, ALA4272D, ALA4378D, ARG3452C, ARG4452D, ASN3107C, ASN4107D, ASP3090C, ASP3307C, ASP3374C, ASP3409C, ASP3415C, ASP3458C, ASP3467C, ASP4090D, ASP4307D, ASP4374D, ASP4409D, ASP4415D, ASP4458D, GLN3095C, GLN3267C, GLN3309C, GLN3316C, GLN3353C, GLN3372C, GLN3375C, GLN4095D, GLN4267D, GLN4309D, GLN4316D, GLN4353D, GLN4372D, GLU3099C, GLU3292C, GLU3293C, GLU3296C, GLU3370C, GLU4099D, GLU4292D, GLU4293D, GLU4296D, GLU4370D, GLY3094C, GLY3310C, GLY3356C, GLY3371C, GLY4094D, GLY4273D, GLY4310D, GLY4356D, GLY4371D, ILE3359C, ILE3465C, ILE4465D, LEU3096C, LEU3097C, LEU3100C, LEU3295C, LEU3299C, LEU3304C, LEU3306C, LEU3308C, LEU3358C, LEU3363C, LEU3368C, LEU3373C, LEU3381C, LEU3382C, LEU3418C, LEU4096D, LEU4097D, LEU4100D, LEU4295D, LEU4299D, LEU4306D, LEU4308D, LEU4358D, LEU4363D, LEU4368D, LEU4373D, LEU4381D, LEU4382D, LEU4418D, LYS3092C, LYS3300C, LYS3302C, LYS3376C, LYS3384C, LYS3393C, LYS3412C, LYS3413C, LYS3414C, LYS3460C, LYS3462C, LYS4092D, LYS4300D, LYS4302D, LYS4376D, LYS4384D, LYS4412D, LYS4414D, LYS4460D, LYS4462D, MET3301C, MET3361C, MET3364C, MET3379C, MET3459C, MET4301D, MET4361D, MET4364D, MET4379D, MET4459D, PHE3303C, PHE3355C, PHE3417C, PHE4303D, PHE4355D, PHE4417D, PRO3091C, PRO3360C, PRO3367C, PRO3461C, PRO4091D, PRO4360D, PRO4367D, PRO4461D, SER3098C, SER3305C, SER3315C, SER3365C, SER3369C, SER3380C, SER3457C, SER4098D, SER4305D, SER4365D, SER4369D, SER4380D, SER4454D, SER4456D, SER4457D, THR3271C, THR3297C, THR3298C, THR3377C, THR3410C, THR3463C, THR4271D, THR4297D, THR4298D, THR4377D, THR4410D, THR4463D, TRP3357C, TRP3383C, TRP4357D, TRP4383D, TYR3366C, TYR4366D, VAL3411C, VAL3464C, VAL4411D, VAL4464D
• 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, LEU4295D, LEU5328E, LEU5329E, LYS4057D, LYS4078D, LYS4111D, LYS4289D, LYS5275E, LYS5330E, MET4086D, MET5282E, MET5326E, PHE4076D, PRO4054D, PRO4058D, PRO4059D, PRO4062D, PRO4073D, PRO4084D, PRO4085D, PRO5062E, SER4075D, SER4113D, SER5279E, THR4088D, THR4290D, THR5066E, THR5276E, THR5277E, THR5278E, THR5331E, TRP4074D, TYR4083D, TYR4118D, VAL4077D, VAL5281E, VAL5283E, VAL5322E
• D-F: ALA4280D, ALA6056F, ALA6071F, ARG4186D, ARG4287D, ARG6064F, ARG6287F, ASN6079F, ASP4182D, ASP4324D, ASP6115F, CYS4285D, CYS6116F, GLN4288D, GLN6288F, GLU4183D, GLU6072F, GLU6114F, GLU6291F, GLU6292F, GLY4181D, GLY4325D, GLY6031F, GLY6061F, HIS4184D, HIS4284D, HIS6030F, ILE4323D, LEU4327D, LEU4328D, LEU4329D, LEU6060F, LEU6063F, LEU6110F, LEU6112F, 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, 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, LEU5112E, LEU5295E, LEU6327F, LEU6328F, LEU6329F, LYS5057E, LYS5078E, LYS5111E, LYS5289E, LYS6275F, LYS6330F, MET5086E, MET6282F, MET6326F, PHE5076E, PRO5054E, PRO5058E, PRO5059E, PRO5062E, PRO5073E, PRO5084E, PRO5085E, PRO6062F, SER5075E, SER5082E, SER5113E, SER6279F, THR5088E, THR5290E, THR6066F, THR6276F, THR6277F, THR6278F, THR6331F, TRP5074E, TYR5083E, TYR5118E, VAL5077E, VAL6281F, VAL6283F, VAL6322F