2CML

structure of neuraminidase from english duck subtype n6 complexed with 30 mm zanamivir, crystal soaked for 3 hours at 291 k.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 156
  • Norm. En. per Res.: -4.1326
• 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	-66.8859	-93.8051	-463.788	-624.479	156	22	3	17626	3	35	36
A-C	-65.2315	-84.8832	-472.097	-622.2117	156	17	3	17655	3	36	36
A-D	0.0	0.0	-1.8928	-1.8928	8	0	1	170	0	4	1
B-C	0.0	0.0	-2.0825	-2.0825	8	0	1	173	0	3	1
B-D	-72.4296	-84.5137	-487.75	-644.6934	156	18	3	17784	2	35	37
C-D	-82.0777	-82.7543	-478.897	-643.729	159	16	3	17755	3	36	37

Interface residues

• A-B: ALA1118B, ALA111A, ALA1151B, ALA1163B, ALA118A, ALA1208B, ALA1210B, ALA172A, ALA421A, ALA453A, ALA470A, ARG1136B, ARG113A, ARG1147B, ARG1149B, ARG1158B, ARG1162B, ARG1179B, ARG1217B, ARG147A, ARG436A, ARG460A, ASN110A, ASN1152B, ASN1177B, ASN1205B, ASN1206B, ASN1207B, ASN177A, ASN405A, ASN408A, ASN422A, ASN427A, ASP109A, ASP1117B, ASP1157B, ASP117A, ASP131A, ASP418A, ASP468A, CYS1182B, CYS1200B, CYS130A, CYS135A, CYS429A, CYS455A, GLN1142B, GLN133A, GLN171A, GLU116A, GLU1181B, GLU1221B, GLU1266B, GLU168A, GLU424A, GLU471A, GLU476A, GLY1115B, GLY1143B, GLY1148B, GLY1153B, GLY115A, GLY1184B, GLY1203B, GLY1215B, GLY1216B, GLY134A, GLY170A, GLY456A, GLY462A, GLY469A, HIS104A, HIS1119B, HIS1150B, HIS1156B, HIS119A, HIS467A, ILE105A, ILE1120B, ILE112A, ILE114A, ILE1165B, ILE1183B, ILE120A, ILE1219B, ILE1222B, ILE1269B, ILE1272B, ILE472A, ILE473A, LEU106A, LEU1121B, LEU1146B, LEU121A, LEU1230B, LEU128A, LEU1445B, LEU146A, LEU434A, LEU454A, LEU461A, LYS108A, LYS1268B, LYS423A, LYS458A, LYS459A, MET1201B, MET137A, MET169A, PHE1161B, PHE416A, PHE475A, PRO1160B, PRO1175B, PRO1204B, PRO1218B, PRO1223B, PRO132A, PRO173A, PRO175A, SER102A, SER107A, SER1141B, SER1159B, SER1166B, SER1174B, SER1202B, SER1209B, SER1224B, SER174A, SER457A, SER463A, SER465A, THR1144B, THR1145B, THR1154B, THR1178B, THR1220B, THR145A, TRP103A, TRP1185B, TRP1213B, TRP420A, TRP446A, TRP464A, TRP466A, TYR1176B, TYR1214B, TYR176A, TYR419A, TYR474A, VAL1122B, VAL1180B, VAL1211B, VAL1212B, VAL452A
• A-C: ALA118A, ALA151A, ALA163A, ALA208A, ALA210A, ALA2111C, ALA2118C, ALA2172C, ALA2421C, ALA2453C, ALA2470C, ARG136A, ARG147A, ARG149A, ARG158A, ARG162A, ARG179A, ARG2113C, ARG2147C, ARG217A, ARG2436C, ARG2460C, ASN152A, ASN177A, ASN205A, ASN206A, ASN207A, ASN2110C, ASN2177C, ASN2405C, ASN2408C, ASN2422C, ASN2427C, ASP117A, ASP157A, ASP2109C, ASP2117C, ASP2131C, ASP2418C, ASP2468C, CYS182A, CYS200A, CYS2130C, CYS2135C, CYS2429C, CYS2455C, GLN142A, GLN2133C, GLN2171C, GLN2401C, GLU181A, GLU2116C, GLU2168C, GLU221A, GLU2424C, GLU2471C, GLU2476C, GLU266A, GLY115A, GLY143A, GLY148A, GLY153A, GLY184A, GLY203A, GLY2115C, GLY2134C, GLY215A, GLY216A, GLY2170C, GLY2456C, GLY2462C, GLY2469C, HIS119A, HIS150A, HIS156A, HIS2104C, HIS2119C, HIS2467C, ILE120A, ILE165A, ILE183A, ILE2105C, ILE2112C, ILE2114C, ILE2120C, ILE219A, ILE222A, ILE2472C, ILE2473C, ILE269A, ILE272A, LEU121A, LEU146A, LEU2106C, LEU2121C, LEU2128C, LEU2146C, LEU230A, LEU2434C, LEU2454C, LEU2461C, LEU445A, LYS2108C, LYS2423C, LYS2458C, LYS2459C, LYS268A, MET201A, MET2137C, MET2169C, PHE161A, PHE2416C, PHE2475C, PRO160A, PRO175A, PRO204A, PRO2132C, PRO2173C, PRO2175C, PRO218A, PRO223A, SER141A, SER159A, SER166A, SER174A, SER202A, SER209A, SER2102C, SER2107C, SER2174C, SER224A, SER2457C, SER2463C, SER2465C, THR144A, THR145A, THR154A, THR178A, THR220A, TRP185A, TRP2103C, TRP213A, TRP2420C, TRP2446C, TRP2464C, TRP2466C, TYR176A, TYR214A, TYR2176C, TYR2419C, TYR2474C, VAL122A, VAL180A, VAL211A, VAL212A, VAL2452C
• A-D: ALA118A, ALA3118D, ASP117A, ASP3117D, HIS119A, HIS3119D, TYR176A, TYR3176D
• B-C: ALA1118B, ALA2118C, ASP1117B, ASP2117C, HIS1119B, HIS2119C, TYR1176B, TYR2176C
• B-D: ALA1111B, ALA1118B, ALA1172B, ALA1421B, ALA1453B, ALA1470B, ALA3118D, ALA3151D, ALA3163D, ALA3208D, ALA3210D, ARG1113B, ARG1147B, ARG1436B, ARG1460B, ARG3136D, ARG3147D, ARG3149D, ARG3158D, ARG3162D, ARG3179D, ARG3217D, ASN1110B, ASN1177B, ASN1408B, ASN1422B, ASN1427B, ASN3152D, ASN3177D, ASN3205D, ASN3206D, ASN3207D, ASP1109B, ASP1117B, ASP1131B, ASP1418B, ASP1468B, ASP3117D, ASP3157D, CYS1130B, CYS1135B, CYS1429B, CYS1455B, CYS3182D, CYS3200D, GLN1133B, GLN1171B, GLN1401B, GLN3142D, GLU1116B, GLU1168B, GLU1471B, GLU1476B, GLU3181D, GLU3221D, GLU3266D, GLY1115B, GLY1134B, GLY1170B, GLY1456B, GLY1462B, GLY1469B, GLY3115D, GLY3143D, GLY3148D, GLY3153D, GLY3184D, GLY3203D, GLY3215D, GLY3216D, HIS1104B, HIS1119B, HIS1467B, HIS3119D, HIS3150D, HIS3156D, ILE1105B, ILE1112B, ILE1114B, ILE1120B, ILE1472B, ILE1473B, ILE3120D, ILE3165D, ILE3183D, ILE3219D, ILE3222D, ILE3269D, ILE3272D, LEU1106B, LEU1121B, LEU1128B, LEU1146B, LEU1434B, LEU1454B, LEU1461B, LEU3121D, LEU3146D, LEU3230D, LEU3445D, LYS1108B, LYS1423B, LYS1458B, LYS1459B, LYS3268D, MET1137B, MET1169B, MET3201D, PHE1416B, PHE1475B, PHE3161D, PHE3264D, PRO1132B, PRO1173B, PRO1175B, PRO3160D, PRO3175D, PRO3204D, PRO3218D, PRO3223D, SER1102B, SER1107B, SER1174B, SER1457B, SER1463B, SER1465B, SER3141D, SER3159D, SER3166D, SER3174D, SER3202D, SER3209D, SER3224D, THR3144D, THR3145D, THR3154D, THR3178D, THR3220D, TRP1103B, TRP1420B, TRP1446B, TRP1464B, TRP1466B, TRP3167D, TRP3185D, TRP3213D, TYR1176B, TYR1419B, TYR1474B, TYR3176D, TYR3214D, VAL1452B, VAL3122D, VAL3180D, VAL3211D, VAL3212D
• C-D: ALA2118C, ALA2151C, ALA2163C, ALA2208C, ALA2210C, ALA3111D, ALA3118D, ALA3172D, ALA3421D, ALA3453D, ALA3470D, ARG2136C, ARG2147C, ARG2149C, ARG2158C, ARG2162C, ARG2179C, ARG2217C, ARG3113D, ARG3147D, ARG3436D, ARG3460D, ASN2152C, ASN2177C, ASN2205C, ASN2206C, ASN2207C, ASN3110D, ASN3177D, ASN3405D, ASN3408D, ASN3422D, ASN3427D, ASP2117C, ASP2157C, ASP3109D, ASP3117D, ASP3131D, ASP3418D, ASP3468D, CYS2182C, CYS2200C, CYS3130D, CYS3135D, CYS3429D, CYS3455D, GLN2142C, GLN3133D, GLN3171D, GLN3401D, GLU2181C, GLU2221C, GLU2266C, GLU3116D, GLU3168D, GLU3424D, GLU3471D, GLU3476D, GLY2115C, GLY2143C, GLY2148C, GLY2153C, GLY2184C, GLY2203C, GLY2215C, GLY2216C, GLY3115D, GLY3134D, GLY3170D, GLY3456D, GLY3462D, GLY3469D, HIS2119C, HIS2150C, HIS2156C, HIS3104D, HIS3119D, HIS3467D, ILE2120C, ILE2165C, ILE2183C, ILE2219C, ILE2222C, ILE2269C, ILE2272C, ILE3105D, ILE3112D, ILE3114D, ILE3120D, ILE3451D, ILE3472D, ILE3473D, LEU2121C, LEU2146C, LEU2230C, LEU2445C, LEU3106D, LEU3121D, LEU3146D, LEU3434D, LEU3454D, LEU3461D, LYS2268C, LYS3108D, LYS3423D, LYS3458D, LYS3459D, MET2201C, MET3137D, MET3169D, PHE2161C, PHE2264C, PHE3416D, PHE3475D, PRO2160C, PRO2175C, PRO2204C, PRO2218C, PRO2223C, PRO3132D, PRO3173D, PRO3175D, SER2141C, SER2159C, SER2166C, SER2174C, SER2202C, SER2209C, SER2224C, SER3102D, SER3107D, SER3174D, SER3450D, SER3457D, SER3463D, SER3465D, THR2144C, THR2145C, THR2154C, THR2178C, THR2220C, TRP2185C, TRP2213C, TRP3103D, TRP3167D, TRP3420D, TRP3446D, TRP3464D, TRP3466D, TYR2176C, TYR2214C, TYR3176D, TYR3419D, TYR3474D, VAL2122C, VAL2180C, VAL2211C, VAL2212C, VAL3452D