1PXX

crystal structure of diclofenac bound to the cyclooxygenase active site of cox-2

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 235
  • Norm. En. per Res.: -3.6622
• 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	-140.4816	-34.7662	-676.064	-851.3118	234	43	0	26156	2	42	49
A-C	-11.6876	0.0	-79.2508	-90.9384	62	3	0	3625	0	6	15
C-D	-150.8607	-33.1388	-676.629	-860.6285	235	46	0	26278	2	42	49

Interface residues

• A-B: ALA1033B, ALA1141B, ALA141A, ALA33A, ARG1044B, ARG1061B, ARG1216B, ARG1245B, ARG1333B, ARG1376B, ARG1469B, ARG216A, ARG245A, ARG333A, ARG376A, ARG44A, ARG469A, ARG61A, ASN1034B, ASN1144B, ASN1231B, ASN1368B, ASN1375B, ASN144A, ASN1537B, ASN231A, ASN34A, ASN368A, ASN375A, ASN537A, ASP1053B, ASP1058B, ASP1125B, ASP1229B, ASP125A, ASP1325B, ASP229A, ASP325A, ASP53A, ASP58A, CYS1036B, CYS1047B, CYS1057B, CYS1059B, CYS1540B, CYS47A, CYS540A, CYS57A, CYS59A, GLN1054B, GLN1241B, GLN1318B, GLN1327B, GLN1330B, GLN1369B, GLN1370B, GLN1372B, GLN1374B, GLN1543B, GLN241A, GLN318A, GLN327A, GLN330A, GLN369A, GLN370A, GLN372A, GLN374A, GLN543A, GLN54A, GLU1046B, GLU1140B, GLU1236B, GLU1319B, GLU1322B, GLU1326B, GLU1364B, GLU140A, GLU1553B, GLU236A, GLU319A, GLU322A, GLU326A, GLU364A, GLU46A, GLU553A, GLY1045B, GLY1051B, GLY1135B, GLY1225B, GLY1227B, GLY1235B, GLY1324B, GLY135A, GLY1536B, GLY1551B, GLY1552B, GLY1555B, GLY225A, GLY227A, GLY235A, GLY324A, GLY45A, GLY51A, GLY536A, GLY551A, GLY552A, GLY555A, HIS1133B, HIS1226B, HIS1242B, HIS1320B, HIS133A, HIS226A, HIS242A, HIS320A, ILE1124B, ILE124A, ILE1337B, ILE1341B, ILE1539B, ILE337A, ILE341A, ILE539A, LEU1123B, LEU1145B, LEU1224B, LEU1230B, LEU1238B, LEU123A, LEU1328B, LEU1334B, LEU1366B, LEU145A, LEU224A, LEU230A, LEU238A, LEU316A, LEU328A, LEU334A, LEU366A, LYS1056B, LYS1137B, LYS1317B, LYS137A, LYS1532B, LYS1546B, LYS317A, LYS532A, LYS546A, LYS56A, MET1048B, MET48A, PHE1052B, PHE1142B, PHE1329B, PHE1367B, PHE1371B, PHE142A, PHE1550B, PHE1556B, PHE329A, PHE367A, PHE371A, PHE52A, PHE550A, PHE556A, PRO1035B, PRO1127B, PRO1128B, PRO127A, PRO128A, PRO1321B, PRO1363B, PRO1538B, PRO1542B, PRO1547B, PRO321A, PRO35A, PRO363A, PRO538A, PRO542A, PRO547A, SER1049B, SER1126B, SER1138B, SER1143B, SER126A, SER138A, SER143A, SER1541B, SER1548B, SER49A, SER541A, SER548A, THR1050B, THR1060B, THR1062B, THR1129B, THR129A, THR1331B, THR1549B, THR331A, THR50A, THR549A, THR60A, THR62A, TRP1139B, TRP1323B, TRP139A, TRP1545B, TRP323A, TRP545A, TYR1055B, TYR1122B, TYR1130B, TYR1134B, TYR1136B, TYR1147B, TYR122A, TYR1234B, TYR130A, TYR134A, TYR136A, TYR1373B, TYR147A, TYR1544B, TYR234A, TYR373A, TYR544A, TYR55A, VAL1228B, VAL1554B, VAL228A, VAL554A
• A-C: ARG311A, ARG428A, ASN195A, ASN2282C, ASN570A, ASN581A, ASP2268C, ASP347A, CYS569A, CYS575A, GLN2255C, GLN2270C, GLN2284C, GLN421A, GLN565A, GLN583A, GLU2260C, GLU2281C, GLU424A, GLY2258C, GLY2259C, GLY574A, HIS351A, ILE2257C, ILE2279C, ILE315A, ILE564A, ILE568A, LEU2246C, LEU2283C, LEU567A, LYS2248C, LYS2253C, LYS2267C, LYS358A, LYS557A, LYS573A, LYS97A, PHE2247C, PHE2285C, PHE577A, PHE580A, PRO2264C, PRO2277C, PRO2280C, PRO576A, SER563A, SER566A, SER579A, THR2265C, THR2269C, THR420A, THR427A, THR561A, THR578A, TYR2254C, TYR2262C, VAL2256C, VAL2261C, VAL2266C, VAL572A, VAL582A
• C-D: ALA2033C, ALA2141C, ALA3033D, ALA3141D, ARG2044C, ARG2061C, ARG2216C, ARG2245C, ARG2333C, ARG2376C, ARG2469C, ARG3044D, ARG3061D, ARG3216D, ARG3245D, ARG3333D, ARG3376D, ARG3469D, ASN2034C, ASN2144C, ASN2231C, ASN2368C, ASN2375C, ASN2537C, ASN3034D, ASN3144D, ASN3231D, ASN3368D, ASN3375D, ASN3537D, ASP2053C, ASP2058C, ASP2125C, ASP2229C, ASP2325C, ASP3053D, ASP3058D, ASP3125D, ASP3229D, ASP3325D, CYS2036C, CYS2047C, CYS2057C, CYS2059C, CYS2540C, CYS3047D, CYS3057D, CYS3059D, CYS3540D, GLN2054C, GLN2241C, GLN2318C, GLN2327C, GLN2330C, GLN2369C, GLN2370C, GLN2372C, GLN2374C, GLN2543C, GLN3054D, GLN3241D, GLN3318D, GLN3327D, GLN3330D, GLN3369D, GLN3370D, GLN3372D, GLN3374D, GLN3543D, GLU2046C, GLU2140C, GLU2236C, GLU2319C, GLU2322C, GLU2326C, GLU2364C, GLU2553C, GLU3046D, GLU3140D, GLU3236D, GLU3319D, GLU3322D, GLU3326D, GLU3364D, GLU3553D, GLY2045C, GLY2051C, GLY2135C, GLY2225C, GLY2227C, GLY2235C, GLY2324C, GLY2536C, GLY2551C, GLY2552C, GLY2555C, GLY3045D, GLY3051D, GLY3135D, GLY3225D, GLY3227D, GLY3235D, GLY3324D, GLY3536D, GLY3551D, GLY3552D, GLY3555D, HIS2133C, HIS2226C, HIS2242C, HIS2320C, HIS3133D, HIS3226D, HIS3242D, HIS3320D, ILE2124C, ILE2337C, ILE2341C, ILE2539C, ILE3124D, ILE3337D, ILE3341D, ILE3539D, LEU2123C, LEU2145C, LEU2224C, LEU2230C, LEU2238C, LEU2316C, LEU2328C, LEU2334C, LEU2366C, LEU3123D, LEU3145D, LEU3224D, LEU3230D, LEU3238D, LEU3328D, LEU3334D, LEU3366D, LYS2056C, LYS2137C, LYS2317C, LYS2532C, LYS2546C, LYS3056D, LYS3137D, LYS3317D, LYS3532D, LYS3546D, MET2048C, MET3048D, PHE2052C, PHE2142C, PHE2329C, PHE2367C, PHE2371C, PHE2550C, PHE2556C, PHE3052D, PHE3142D, PHE3329D, PHE3367D, PHE3371D, PHE3550D, PHE3556D, PRO2035C, PRO2127C, PRO2128C, PRO2321C, PRO2363C, PRO2538C, PRO2542C, PRO2547C, PRO3035D, PRO3127D, PRO3128D, PRO3321D, PRO3363D, PRO3538D, PRO3542D, PRO3547D, SER2049C, SER2126C, SER2138C, SER2143C, SER2541C, SER2548C, SER3049D, SER3126D, SER3138D, SER3143D, SER3541D, SER3548D, THR2050C, THR2060C, THR2062C, THR2129C, THR2237C, THR2331C, THR2549C, THR3050D, THR3060D, THR3062D, THR3129D, THR3331D, THR3549D, TRP2139C, TRP2323C, TRP2545C, TRP3139D, TRP3323D, TRP3545D, TYR2055C, TYR2122C, TYR2130C, TYR2134C, TYR2136C, TYR2147C, TYR2234C, TYR2373C, TYR2544C, TYR3055D, TYR3122D, TYR3130D, TYR3134D, TYR3136D, TYR3147D, TYR3234D, TYR3373D, TYR3544D, VAL2228C, VAL2554C, VAL3228D, VAL3554D