1KY5

d244e mutant s-adenosylhomocysteine hydrolase refined with noncrystallographic restraints

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 256
  • Norm. En. per Res.: -3.3262
• 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	-32.9757	-45.2829	-714.052	-792.3106	247	74	30	32569	8	89	63
A-C	-125.0309	1.6838	-395.794	-519.1411	180	38	4	17261	8	74	82
A-D	-6.8869	0.2065	-104.453	-111.1334	57	1	0	3712	0	17	12
B-C	-6.9397	9.2045	-111.595	-109.3302	57	1	0	3840	1	19	12
B-D	-114.7699	10.3238	-359.231	-463.6771	173	27	2	16003	10	69	80
C-D	-53.6308	-45.4353	-752.435	-851.5011	256	91	30	33789	9	91	65

Interface residues

• A-B: ALA1218B, ALA1248B, ALA1251B, ALA1252B, ALA1392B, ALA1394B, ALA1396B, ALA1413B, ALA218A, ALA248A, ALA251A, ALA252A, ALA392A, ALA394A, ALA396A, ALA413A, ARG1195B, ARG1232B, ARG1284B, ARG1430B, ARG195A, ARG232A, ARG284A, ARG430A, ASN1162B, ASN1178B, ASN1180B, ASN1190B, ASN1247B, ASN1359B, ASN1402B, ASN1421B, ASN162A, ASN178A, ASN180A, ASN190A, ASN247A, ASN359A, ASN402A, ASN421A, ASP1181B, ASP1189B, ASP1222B, ASP1262B, ASP1279B, ASP1302B, ASP1306B, ASP1390B, ASP1427B, ASP181A, ASP189A, ASP222A, ASP262A, ASP279A, ASP302A, ASP306A, ASP390A, ASP427A, CYS1277B, CYS277A, GLN1229B, GLN1250B, GLN1412B, GLN1414B, GLN229A, GLN250A, GLN412A, GLN414A, GLU1196B, GLU1242B, GLU1244B, GLU1254B, GLU1257B, GLU1263B, GLU1304B, GLU1391B, GLU1395B, GLU196A, GLU242A, GLU244A, GLU254A, GLU257A, GLU263A, GLU304A, GLU391A, GLU395A, GLY1193B, GLY1219B, GLY1221B, GLY1255B, GLY1276B, GLY1399B, GLY1417B, GLY1422B, GLY193A, GLY219A, GLY221A, GLY255A, GLY276A, GLY399A, GLY417A, GLY422A, HIS1161B, HIS1397B, HIS1428B, HIS161A, HIS397A, HIS428A, ILE1240B, ILE1243B, ILE1246B, ILE1280B, ILE1420B, ILE240A, ILE243A, ILE246A, ILE280A, ILE281A, ILE420A, LEU1191B, LEU1249B, LEU1282B, LEU1389B, LEU1398B, LEU1401B, LEU1405B, LEU1408B, LEU1416B, LEU191A, LEU249A, LEU282A, LEU389A, LEU398A, LEU401A, LEU405A, LEU408A, LEU416A, LYS1165B, LYS1185B, LYS1187B, LYS1225B, LYS1387B, LYS1388B, LYS1400B, LYS1404B, LYS1407B, LYS1411B, LYS1425B, LYS165A, LYS185A, LYS187A, LYS225A, LYS308A, LYS387A, LYS388A, LYS400A, LYS404A, LYS407A, LYS411A, LYS425A, MET1253B, MET1261B, MET1357B, MET1418B, MET253A, MET261A, MET357A, MET418A, PHE1188B, PHE1301B, PHE1355B, PHE1384B, PHE1424B, PHE188A, PHE301A, PHE355A, PHE384A, PHE424A, PRO1029B, PRO1245B, PRO1353B, PRO1419B, PRO1423B, PRO1426B, PRO245A, PRO29A, PRO353A, PRO419A, PRO423A, PRO426A, SER1182B, SER1186B, SER182A, SER186A, THR1157B, THR1158B, THR1184B, THR1241B, THR1259B, THR1260B, THR1275B, THR1406B, THR1409B, THR157A, THR158A, THR184A, THR241A, THR259A, THR260A, THR275A, THR406A, THR409A, TYR1164B, TYR1192B, TYR1220B, TYR1256B, TYR1415B, TYR1429B, TYR1431B, TYR164A, TYR192A, TYR220A, TYR256A, TYR415A, TYR429A, TYR431A, VAL1160B, VAL1179B, VAL1183B, VAL1258B, VAL1278B, VAL1303B, VAL1356B, VAL1382B, VAL1393B, VAL1403B, VAL160A, VAL179A, VAL183A, VAL223A, VAL258A, VAL278A, VAL303A, VAL356A, VAL382A, VAL393A, VAL403A
• A-C: ALA15A, ALA2015C, ALA2020C, ALA2024C, ALA205A, ALA20A, ALA211A, ALA2205C, ALA2211C, ALA2230C, ALA2236C, ALA2293C, ALA230A, ALA2349C, ALA236A, ALA24A, ALA293A, ALA349A, ARG18A, ARG195A, ARG2018C, ARG204A, ARG2195C, ARG2204C, ARG2232C, ARG2237C, ARG2326C, ARG232A, ARG2334C, ARG237A, ARG326A, ARG334A, ASN2026C, ASN2269C, ASN2319C, ASN2402C, ASN269A, ASN26A, ASN319A, ASN402A, ASP189A, ASP200A, ASP2022C, ASP207A, ASP2189C, ASP2200C, ASP2207C, ASP2291C, ASP2292C, ASP22A, ASP2325C, ASP291A, ASP292A, ASP325A, CYS194A, CYS2194C, CYS2348C, CYS348A, GLN2084C, GLN2229C, GLN229A, GLN84A, GLU196A, GLU2025C, GLU2027C, GLU2058C, GLU2196C, GLU2267C, GLU25A, GLU267A, GLU27A, GLU58A, GLY17A, GLY193A, GLY2017C, GLY201A, GLY212A, GLY2193C, GLY2201C, GLY2212C, GLY2226C, GLY2233C, GLY2235C, GLY226A, GLY233A, GLY2351C, GLY235A, GLY2399C, GLY351A, GLY399A, HIS2086C, HIS2333C, HIS2352C, HIS333A, HIS352A, HIS86A, ILE199A, ILE2023C, ILE202A, ILE210A, ILE2199C, ILE2202C, ILE2210C, ILE2294C, ILE2320C, ILE2336C, ILE23A, ILE294A, ILE320A, ILE336A, LEU191A, LEU198A, LEU2021C, LEU2191C, LEU2198C, LEU21A, LEU2231C, LEU231A, LEU2401C, LEU401A, LYS19A, LYS2019C, LYS203A, LYS213A, LYS2203C, LYS2213C, LYS2266C, LYS2290C, LYS2321C, LYS2400C, LYS2404C, LYS266A, LYS290A, LYS321A, LYS400A, LYS404A, MET209A, MET2209C, MET2350C, MET2357C, MET350A, MET357A, PHE188A, PHE2188C, PHE2234C, PHE234A, PHE2355C, PHE355A, PRO2029C, PRO2322C, PRO2353C, PRO29A, PRO322A, PRO353A, SER197A, SER2197C, SER2354C, SER2358C, SER354A, SER358A, THR206A, THR2206C, TRP16A, TRP2016C, TYR192A, TYR2192C, VAL2057C, VAL208A, VAL214A, VAL2208C, VAL2214C, VAL2318C, VAL2324C, VAL2356C, VAL2403C, VAL318A, VAL324A, VAL356A, VAL403A, VAL57A
• A-D: ALA211A, ALA215A, ALA236A, ALA251A, ALA252A, ALA3211D, ALA3215D, ALA3236D, ALA3251D, ALA3252D, ARG232A, ARG237A, ARG3232D, ARG3237D, GLN250A, GLN3250D, GLU254A, GLU257A, GLU267A, GLU3254D, GLU3257D, GLU3267D, GLY212A, GLY233A, GLY235A, GLY255A, GLY3212D, GLY3233D, GLY3235D, GLY3255D, ILE210A, ILE239A, ILE3210D, ILE3239D, ILE3240D, LEU231A, LEU249A, LEU3231D, LEU3249D, LYS213A, LYS3213D, MET209A, MET253A, MET3209D, MET3253D, PHE234A, PHE3234D, THR259A, THR3259D, TYR256A, TYR3256D, VAL214A, VAL238A, VAL258A, VAL3214D, VAL3238D, VAL3258D
• B-C: ALA1211B, ALA1215B, ALA1236B, ALA1251B, ALA1252B, ALA2211C, ALA2215C, ALA2236C, ALA2251C, ALA2252C, ARG1232B, ARG1237B, ARG2232C, ARG2237C, GLN1250B, GLN2250C, GLU1254B, GLU1257B, GLU1267B, GLU2254C, GLU2257C, GLU2267C, GLY1212B, GLY1233B, GLY1235B, GLY1255B, GLY2212C, GLY2233C, GLY2235C, GLY2255C, ILE1210B, ILE1239B, ILE1240B, ILE2210C, ILE2239C, LEU1231B, LEU1249B, LEU2231C, LEU2249C, LYS1213B, LYS2213C, MET1209B, MET1253B, MET2209C, MET2253C, PHE1234B, PHE2234C, THR1259B, THR2259C, TYR1256B, TYR2256C, VAL1214B, VAL1238B, VAL1258B, VAL2214C, VAL2238C, VAL2258C
• B-D: ALA1015B, ALA1020B, ALA1024B, ALA1205B, ALA1211B, ALA1230B, ALA1236B, ALA1349B, ALA3020D, ALA3024D, ALA3205D, ALA3211D, ALA3230D, ALA3236D, ALA3349D, ARG1018B, ARG1195B, ARG1204B, ARG1232B, ARG1237B, ARG1326B, ARG1334B, ARG3018D, ARG3195D, ARG3204D, ARG3232D, ARG3237D, ARG3326D, ARG3334D, ASN1026B, ASN1269B, ASN1319B, ASN1402B, ASN3026D, ASN3269D, ASN3319D, ASN3402D, ASP1022B, ASP1189B, ASP1200B, ASP1207B, ASP1291B, ASP1292B, ASP1325B, ASP3022D, ASP3189D, ASP3200D, ASP3207D, ASP3291D, ASP3292D, ASP3325D, CYS1194B, CYS3194D, CYS3227D, GLN1084B, GLN1229B, GLN3084D, GLN3229D, GLU1025B, GLU1027B, GLU1058B, GLU1196B, GLU1267B, GLU3025D, GLU3027D, GLU3058D, GLU3196D, GLU3267D, GLY1017B, GLY1193B, GLY1201B, GLY1212B, GLY1226B, GLY1233B, GLY1235B, GLY1351B, GLY1399B, GLY3193D, GLY3201D, GLY3212D, GLY3226D, GLY3233D, GLY3235D, GLY3351D, GLY3399D, HIS1086B, HIS1333B, HIS1352B, HIS3086D, HIS3333D, HIS3352D, ILE1023B, ILE1199B, ILE1202B, ILE1210B, ILE1294B, ILE1320B, ILE1336B, ILE3023D, ILE3199D, ILE3202D, ILE3210D, ILE3294D, ILE3320D, ILE3336D, LEU1021B, LEU1191B, LEU1198B, LEU1231B, LEU1401B, LEU3021D, LEU3191D, LEU3198D, LEU3231D, LEU3401D, LYS1019B, LYS1203B, LYS1213B, LYS1266B, LYS1290B, LYS1321B, LYS1400B, LYS1404B, LYS3019D, LYS3203D, LYS3213D, LYS3266D, LYS3290D, LYS3321D, LYS3400D, LYS3404D, MET1209B, MET1350B, MET1357B, MET3209D, MET3350D, MET3357D, PHE1188B, PHE1234B, PHE1355B, PHE3188D, PHE3234D, PHE3355D, PRO1029B, PRO1322B, PRO1353B, PRO3029D, PRO3322D, PRO3353D, SER1197B, SER1354B, SER3197D, SER3354D, THR1206B, THR3206D, TRP1016B, TRP3016D, TYR1192B, TYR3192D, VAL1057B, VAL1208B, VAL1214B, VAL1318B, VAL1324B, VAL1356B, VAL1403B, VAL3057D, VAL3208D, VAL3214D, VAL3318D, VAL3324D, VAL3356D, VAL3403D
• C-D: ALA2218C, ALA2248C, ALA2251C, ALA2252C, ALA2264C, ALA2392C, ALA2394C, ALA2396C, ALA2413C, ALA3218D, ALA3248D, ALA3251D, ALA3252D, ALA3392D, ALA3394D, ALA3396D, ALA3413D, ARG2195C, ARG2232C, ARG2284C, ARG2430C, ARG3195D, ARG3232D, ARG3284D, ARG3430D, ASN2162C, ASN2178C, ASN2180C, ASN2190C, ASN2247C, ASN2359C, ASN2402C, ASN3162D, ASN3178D, ASN3180D, ASN3190D, ASN3247D, ASN3359D, ASN3402D, ASN3421D, ASP2181C, ASP2189C, ASP2222C, ASP2262C, ASP2279C, ASP2302C, ASP2306C, ASP2390C, ASP2427C, ASP3181D, ASP3189D, ASP3222D, ASP3262D, ASP3279D, ASP3302D, ASP3306D, ASP3390D, ASP3427D, CYS2277C, CYS3277D, GLN2229C, GLN2250C, GLN2412C, GLN2414C, GLN3229D, GLN3250D, GLN3412D, GLN3414D, GLU2196C, GLU2242C, GLU2244C, GLU2254C, GLU2257C, GLU2263C, GLU2304C, GLU2391C, GLU2395C, GLU3196D, GLU3242D, GLU3244D, GLU3254D, GLU3257D, GLU3263D, GLU3304D, GLU3391D, GLU3395D, GLY2193C, GLY2219C, GLY2221C, GLY2224C, GLY2255C, GLY2276C, GLY2399C, GLY2417C, GLY2422C, GLY3193D, GLY3219D, GLY3221D, GLY3224D, GLY3255D, GLY3276D, GLY3399D, GLY3417D, GLY3422D, HIS2161C, HIS2285C, HIS2300C, HIS2397C, HIS2428C, HIS3161D, HIS3300D, HIS3397D, HIS3428D, ILE2240C, ILE2243C, ILE2246C, ILE2280C, ILE2281C, ILE2420C, ILE3240D, ILE3243D, ILE3246D, ILE3280D, ILE3420D, LEU2191C, LEU2249C, LEU2282C, LEU2389C, LEU2398C, LEU2401C, LEU2405C, LEU2408C, LEU2416C, LEU3191D, LEU3249D, LEU3282D, LEU3389D, LEU3398D, LEU3401D, LEU3405D, LEU3408D, LEU3416D, LYS2165C, LYS2185C, LYS2187C, LYS2225C, LYS2308C, LYS2387C, LYS2388C, LYS2400C, LYS2404C, LYS2407C, LYS2411C, LYS2425C, LYS3165D, LYS3185D, LYS3187D, LYS3225D, LYS3308D, LYS3387D, LYS3388D, LYS3400D, LYS3404D, LYS3407D, LYS3411D, LYS3425D, MET2253C, MET2261C, MET2357C, MET2418C, MET3253D, MET3261D, MET3357D, MET3418D, PHE2188C, PHE2301C, PHE2355C, PHE2384C, PHE2424C, PHE3188D, PHE3301D, PHE3355D, PHE3384D, PHE3424D, PRO2029C, PRO2245C, PRO2353C, PRO2419C, PRO2423C, PRO2426C, PRO3029D, PRO3245D, PRO3353D, PRO3419D, PRO3423D, PRO3426D, SER2182C, SER2186C, SER2358C, SER3182D, SER3186D, SER3358D, THR2157C, THR2158C, THR2184C, THR2241C, THR2259C, THR2260C, THR2275C, THR2406C, THR2409C, THR3157D, THR3158D, THR3184D, THR3241D, THR3259D, THR3260D, THR3275D, THR3406D, THR3409D, TYR2164C, TYR2192C, TYR2220C, TYR2256C, TYR2415C, TYR2429C, TYR2431C, TYR3164D, TYR3192D, TYR3220D, TYR3256D, TYR3415D, TYR3429D, TYR3431D, VAL2160C, VAL2179C, VAL2183C, VAL2223C, VAL2258C, VAL2278C, VAL2303C, VAL2356C, VAL2382C, VAL2393C, VAL2403C, VAL3160D, VAL3179D, VAL3183D, VAL3223D, VAL3258D, VAL3278D, VAL3303D, VAL3356D, VAL3382D, VAL3393D, VAL3403D