3NS1

crystal structure of bovine xanthine oxidase in complex with 6- mercaptopurine

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-L
  • Int. Res.: 237
  • Norm. En. per Res.: -4.1883
• 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	-41.9879	-38.856	-286.95	-367.7939	135	10	4	12310	3	30	26
A-C	-74.5041	-159.7761	-557.821	-792.1011	192	14	15	21844	15	58	44
A-L	-2.3761	0.0	-7.0991	-9.4752	23	1	0	541	0	11	7
B-C	-44.8416	-122.0796	-323.076	-489.9972	135	17	6	12953	15	55	56
C-J	-2.8605	0.0	-6.6987	-9.5593	22	1	0	522	0	10	7
C-L	-184.1198	-58.4113	-750.1	-992.6311	237	31	3	27652	23	71	65
J-K	-53.9179	-36.5772	-294.212	-384.7071	138	9	5	12372	3	29	27
J-L	-63.0104	-156.0045	-521.266	-740.2809	187	13	14	21102	12	56	43
K-L	-28.6945	-110.2335	-225.743	-364.671	115	4	2	9784	9	52	53

Interface residues

• A-B: ALA142A, ALA20A, ALA282B, ALA289B, ALA304B, ALA338B, ALA3A, ALA50A, ALA70A, ALA72A, ALA75A, ARG228B, ARG233B, ARG335B, ARG426B, ARG60A, ASN130A, ASN146A, ASN19A, ASN261B, ASN288B, ASN71A, ASP141A, ASP21A, ASP429B, ASP4A, ASP59A, CYS280B, CYS43A, CYS48A, CYS51A, CYS73A, CYS78A, GLN144A, GLN226B, GLN238B, GLN341B, GLN62A, GLU137A, GLU138A, GLU140A, GLU17A, GLU230B, GLU232B, GLU23A, GLU263B, GLU267B, GLU286B, GLU45A, GLU5A, GLY119A, GLY145A, GLY231B, GLY260B, GLY265B, GLY339B, GLY44A, GLY46A, GLY47A, GLY49A, HIS67A, HIS81A, HIS82A, ILE120A, ILE139A, ILE237B, ILE264B, ILE266B, ILE278B, ILE66A, ILE77A, LEU127A, LEU147A, LEU227B, LEU26A, LEU274B, LEU27A, LEU334B, LEU41A, LEU55A, LEU61A, LEU6A, LEU74A, LEU80A, LYS18A, LYS225B, LYS269B, LYS310B, LYS340B, LYS343B, LYS422B, LYS57A, LYS64A, MET122A, MET124A, MET268B, MET277B, MET54A, PHE143A, PHE229B, PHE270B, PHE275B, PHE337B, PHE68A, PRO224B, PRO22A, PRO276B, PRO281B, PRO285B, PRO76A, SER123A, SER306B, SER307B, SER344B, SER69A, THR126A, THR235B, THR24A, THR25A, THR262B, THR2A, THR52A, THR79A, TRP236B, TRP283B, TRP336B, VAL234B, VAL258B, VAL259B, VAL290B, VAL342B, VAL345B, VAL53A, VAL7A, VAL83A
• A-C: ALA106A, ALA1189C, ALA1198C, ALA1231C, ALA142A, ALA28A, ALA50A, ALA581C, ALA582C, ALA583C, ALA586C, ALA590C, ARG104A, ARG1222C, ARG1240C, ARG149A, ARG154A, ARG31A, ARG32A, ARG37A, ARG575C, ARG598C, ARG606C, ARG680C, ARG793C, ARG824C, ARG829C, ARG839C, ARG912C, ARG97A, ASN1187C, ASN146A, ASN830C, ASP1191C, ASP141A, ASP21A, ASP594C, ASP595C, ASP673C, ASP740C, ASP828C, ASP832C, CYS113A, CYS116A, CYS148A, CYS150A, CYS43A, CYS48A, CYS51A, CYS593C, CYS748C, GLN102A, GLN1040C, GLN112A, GLN1194C, GLN1201C, GLN144A, GLN158A, GLN585C, GLN739C, GLU1037C, GLU103A, GLU1196C, GLU1209C, GLU1238C, GLU140A, GLU23A, GLU45A, GLU589C, GLU676C, GLU745C, GLU831C, GLU89A, GLY1039C, GLY1041C, GLY110A, GLY114A, GLY1193C, GLY1197C, GLY119A, GLY1202C, GLY1204C, GLY1223C, GLY1233C, GLY145A, GLY152A, GLY35A, GLY38A, GLY42A, GLY44A, GLY46A, GLY47A, GLY49A, GLY588C, GLY795C, GLY796C, GLY797C, GLY90A, GLY92A, HIS109A, HIS579C, HIS677C, HIS741C, HIS99A, ILE105A, ILE1190C, ILE1192C, ILE120A, ILE1229C, ILE1235C, ILE139A, ILE156A, ILE596C, ILE91A, LEU1203C, LEU1205C, LEU1208C, LEU1264C, LEU147A, LEU157A, LEU27A, LEU34A, LEU36A, LEU41A, LEU577C, LEU744C, LEU827C, LEU98A, LYS107A, LYS1228C, LYS33A, LYS40A, LYS801C, LYS95A, MET1038C, MET122A, MET584C, MET794C, MET826C, MET833C, PHE115A, PHE1199C, PHE1232C, PHE1239C, PHE143A, PHE160A, PHE604C, PHE742C, PHE798C, PHE911C, PRO1188C, PRO118A, PRO1224C, PRO1230C, PRO1236C, PRO155A, PRO22A, PRO576C, PRO578C, PRO597C, PRO675C, SER108A, SER111A, SER1225C, SER1234C, SER123A, SER587C, SER93A, THR117A, THR1226C, THR1237C, THR151A, THR24A, THR25A, THR39A, THR674C, THR746C, THR87A, THR94A, THR96A, TYR1227C, TYR153A, TYR29A, TYR592C, TYR743C, VAL101A, VAL1195C, VAL1200C, VAL121A, VAL1241C, VAL591C, VAL88A
• A-L: ALA816L, ARG31A, ARG32A, ARG37A, ASN601L, GLU600L, GLU756L, GLU757L, GLY35A, GLY755L, GLY758L, GLY820L, HIS821L, LEU34A, LYS33A, LYS754L, LYS818L, LYS95A, PRO753L, PRO822L, THR94A, TYR599L, TYR817L
• B-C: ALA1308C, ALA1321C, ALA338B, ALA424B, ALA432B, ALA488B, ALA491B, ALA681C, ARG1222C, ARG1306C, ARG233B, ARG335B, ARG426B, ARG427B, ARG508B, ARG509B, ARG606C, ARG680C, ARG829C, ASN1307C, ASN272B, ASN830C, ASP1165C, ASP1170C, ASP1311C, ASP429B, ASP430B, ASP485B, ASP499B, ASP828C, CYS1166C, CYS1309C, CYS1317C, CYS487B, CYS992C, GLN273B, GLN423B, GLN484B, GLU1209C, GLU1210C, GLU1303C, GLU232B, GLU428B, GLU480B, GLU492B, GLU506B, GLU676C, GLU679C, GLU831C, GLY1169C, GLY1223C, GLY1233C, GLY1320C, GLY231B, GLY489B, GLY502B, GLY503B, GLY630C, HIS1171C, HIS1212C, HIS1220C, HIS1285C, HIS677C, HIS683C, ILE1305C, ILE266B, ILE358B, ILE431B, ILE505B, LEU1167C, LEU1208C, LEU1211C, LEU1316C, LEU274B, LEU483B, LEU490B, LEU511B, LEU513B, LEU521B, LEU827C, LYS1172C, LYS1228C, LYS1304C, LYS1312C, LYS269B, LYS271B, LYS422B, LYS433B, LYS481B, LYS518B, LYS994C, MET268B, MET504B, MET833C, PHE1313C, PHE270B, PHE421B, PHE507B, PHE515B, PHE516B, PHE517B, PHE519B, PRO1215C, PRO1224C, PRO1302C, PRO501B, PRO629C, PRO675C, SER1214C, SER1225C, SER1234C, SER425B, SER514B, THR1168C, THR1207C, THR1221C, THR1226C, THR1301C, THR1314C, THR1315C, THR1319C, THR510B, THR512B, THR674C, TRP336B, TRP993C, TYR1213C, TYR1227C, TYR520B, VAL1310C, VAL1318C, VAL234B, VAL486B, VAL628C, VAL684C
• C-J: ARG31J, ARG32J, ARG37J, ASN601C, GLU600C, GLU756C, GLU757C, GLY35J, GLY755C, GLY758C, GLY820C, HIS821C, LEU34J, LYS33J, LYS754C, LYS818C, LYS95J, PRO753C, PRO822C, THR94J, TYR599C, TYR817C
• C-L: ALA1017C, ALA1017L, ALA1019C, ALA1019L, ALA1120C, ALA1120L, ALA581C, ALA581L, ALA583C, ALA583L, ALA590C, ALA590L, ALA777C, ALA777L, ARG1100C, ARG1100L, ARG1124C, ARG1124L, ARG1134C, ARG1134L, ARG598C, ARG598L, ARG786C, ARG786L, ARG790C, ARG790L, ARG793C, ARG793L, ARG824C, ARG824L, ASN1015C, ASN1015L, ASN1069C, ASN1069L, ASN1073C, ASN1073L, ASN1137C, ASN1137L, ASN601C, ASN601L, ASN785C, ASN785L, ASP1026C, ASP1026L, ASP1123C, ASP1123L, GLN1016C, GLN1016L, GLN1122C, GLN1122L, GLN585C, GLN585L, GLN773C, GLN773L, GLU1065C, GLU1065L, GLU589C, GLU589L, GLU600C, GLU600L, GLU602C, GLU602L, GLU756C, GLU756L, GLU757C, GLU757L, GLU759C, GLU759L, GLU761C, GLU761L, GLY1018C, GLY1018L, GLY1027C, GLY1027L, GLY1131C, GLY1131L, GLY1139C, GLY1139L, GLY755C, GLY755L, GLY758C, GLY758L, GLY820C, GLY820L, HIS1022C, HIS1022L, HIS821C, HIS821L, ILE1021C, ILE1021L, ILE1058C, ILE1058L, ILE1061C, ILE1061L, ILE1063C, ILE1063L, ILE1085C, ILE1085L, ILE596C, ILE596L, ILE750C, ILE750L, ILE752C, ILE752L, ILE787C, ILE787L, LEU1014C, LEU1014L, LEU1020C, LEU1020L, LEU1030C, LEU1030L, LEU1127C, LEU1127L, LEU1138C, LEU1138L, LEU580C, LEU580L, LEU788C, LEU788L, LYS1060C, LYS1060L, LYS754C, LYS754L, LYS771C, LYS771L, LYS778C, LYS778L, LYS792C, LYS792L, MET1118C, MET1118L, MET584C, MET584L, MET760C, MET760L, MET770C, MET770L, PHE1009C, PHE1009L, PHE1013C, PHE1013L, PHE1104C, PHE1104L, PHE1132C, PHE1132L, PHE604C, PHE604L, PHE763C, PHE763L, PRO1012C, PRO1012L, PRO1072C, PRO1072L, PRO1076C, PRO1076L, PRO1136C, PRO1136L, PRO597C, PRO597L, PRO753C, PRO753L, PRO783C, PRO783L, PRO822C, PRO822L, SER1008C, SER1008L, SER1028C, SER1028L, SER1032C, SER1032L, SER1059C, SER1059L, SER1064C, SER1064L, SER1067C, SER1067L, SER1074C, SER1074L, SER1075C, SER1075L, SER1126C, SER1126L, SER1128C, SER1128L, SER587C, SER774C, SER774L, THR1025C, THR1025L, THR1068C, THR1068L, THR1070C, THR1070L, THR1096C, THR1096L, THR1129C, THR1129L, THR1130C, THR1130L, THR1135C, THR1135L, TYR1024C, TYR1024L, TYR1062C, TYR1062L, TYR1121C, TYR1121L, TYR1133C, TYR1133L, TYR592C, TYR592L, TYR599C, TYR599L, VAL1011C, VAL1011L, VAL1023C, VAL1023L, VAL1029C, VAL1029L, VAL1031C, VAL1031L, VAL1071C, VAL1071L, VAL1117C, VAL1117L, VAL1125C, VAL1125L, VAL591C, VAL591L, VAL782C, VAL782L, VAL784C, VAL784L, VAL789C, VAL789L
• J-K: ALA142J, ALA20J, ALA282K, ALA289K, ALA304K, ALA338K, ALA3J, ALA50J, ALA70J, ALA72J, ALA75J, ARG228K, ARG233K, ARG335K, ARG426K, ARG60J, ASN130J, ASN146J, ASN19J, ASN261K, ASN288K, ASN71J, ASP141J, ASP21J, ASP429K, ASP4J, ASP59J, CYS280K, CYS303K, CYS43J, CYS48J, CYS51J, CYS73J, CYS78J, GLN144J, GLN226K, GLN238K, GLN341K, GLN62J, GLU137J, GLU138J, GLU140J, GLU17J, GLU230K, GLU232K, GLU23J, GLU263K, GLU267K, GLU286K, GLU45J, GLU5J, GLY119J, GLY145J, GLY231K, GLY260K, GLY265K, GLY339K, GLY44J, GLY46J, GLY47J, GLY49J, HIS67J, HIS81J, HIS82J, ILE120J, ILE139J, ILE237K, ILE264K, ILE266K, ILE278K, ILE284K, ILE66J, ILE77J, LEU127J, LEU147J, LEU227K, LEU26J, LEU274K, LEU27J, LEU287K, LEU334K, LEU41J, LEU55J, LEU61J, LEU6J, LEU74J, LEU80J, LYS18J, LYS225K, LYS269K, LYS310K, LYS340K, LYS343K, LYS422K, LYS57J, LYS64J, MET122J, MET268K, MET277K, MET54J, PHE143J, PHE229K, PHE270K, PHE275K, PHE337K, PHE68J, PRO224K, PRO22J, PRO276K, PRO281K, PRO285K, PRO76J, SER123J, SER306K, SER307K, SER344K, SER69J, THR126J, THR235K, THR24J, THR25J, THR262K, THR2J, THR311K, THR52J, THR79J, TRP236K, TRP283K, TRP336K, VAL234K, VAL258K, VAL259K, VAL290K, VAL342K, VAL345K, VAL53J, VAL7J, VAL83J
• J-L: ALA106J, ALA1189L, ALA1198L, ALA1231L, ALA142J, ALA28J, ALA50J, ALA581L, ALA582L, ALA583L, ALA586L, ALA590L, ARG104J, ARG1222L, ARG1240L, ARG149J, ARG154J, ARG31J, ARG32J, ARG37J, ARG575L, ARG598L, ARG606L, ARG680L, ARG793L, ARG824L, ARG829L, ARG839L, ARG912L, ARG97J, ASN1187L, ASN146J, ASN830L, ASP1191L, ASP141J, ASP21J, ASP594L, ASP595L, ASP740L, ASP828L, CYS113J, CYS116J, CYS148J, CYS150J, CYS43J, CYS48J, CYS51J, CYS593L, CYS748L, GLN102J, GLN1040L, GLN112J, GLN1194L, GLN1201L, GLN144J, GLN158J, GLN585L, GLN739L, GLU1037L, GLU103J, GLU1196L, GLU1209L, GLU1238L, GLU140J, GLU23J, GLU45J, GLU589L, GLU676L, GLU745L, GLU89J, GLY1039L, GLY1041L, GLY110J, GLY114J, GLY1193L, GLY1197L, GLY119J, GLY1202L, GLY1204L, GLY1223L, GLY1233L, GLY145J, GLY152J, GLY35J, GLY38J, GLY42J, GLY44J, GLY46J, GLY47J, GLY49J, GLY588L, GLY795L, GLY796L, GLY797L, GLY90J, GLY92J, HIS109J, HIS579L, HIS677L, HIS741L, HIS99J, ILE105J, ILE1190L, ILE1192L, ILE120J, ILE1229L, ILE1235L, ILE139J, ILE156J, ILE596L, ILE91J, LEU1203L, LEU1205L, LEU1208L, LEU1264L, LEU147J, LEU157J, LEU34J, LEU36J, LEU41J, LEU577L, LEU744L, LEU827L, LEU98J, LYS107J, LYS1228L, LYS33J, LYS40J, LYS801L, LYS95J, MET1038L, MET122J, MET584L, MET794L, MET826L, MET833L, PHE115J, PHE1199L, PHE1232L, PHE1239L, PHE143J, PHE160J, PHE604L, PHE742L, PHE798L, PHE911L, PRO1188L, PRO118J, PRO1224L, PRO1230L, PRO1236L, PRO155J, PRO576L, PRO578L, PRO597L, PRO675L, SER108J, SER111J, SER1225L, SER1234L, SER123J, SER587L, SER93J, THR117J, THR1226L, THR1237L, THR151J, THR24J, THR25J, THR39J, THR674L, THR746L, THR87J, THR94J, THR96J, TYR1227L, TYR153J, TYR29J, TYR592L, TYR743L, VAL101J, VAL1195L, VAL1200L, VAL121J, VAL1241L, VAL591L, VAL88J
• K-L: ALA1308L, ALA338K, ALA424K, ALA491K, ARG1222L, ARG1306L, ARG233K, ARG335K, ARG426K, ARG427K, ARG508K, ARG509K, ARG606L, ARG680L, ARG829L, ASN1307L, ASN272K, ASN830L, ASP1165L, ASP1170L, ASP1311L, ASP429K, ASP430K, ASP828L, CYS1166L, CYS1309L, CYS487K, CYS992L, GLN273K, GLN423K, GLN484K, GLU1210L, GLU1303L, GLU232K, GLU428K, GLU480K, GLU506K, GLU676L, GLU679L, GLU831L, GLY1169L, GLY1223L, GLY1233L, GLY231K, GLY502K, GLY503K, HIS1171L, HIS1212L, HIS1220L, HIS1285L, HIS677L, HIS683L, ILE1305L, ILE266K, ILE358K, ILE431K, ILE505K, LEU1167L, LEU1208L, LEU1211L, LEU274K, LEU483K, LEU511K, LEU513K, LEU521K, LYS1172L, LYS1228L, LYS1304L, LYS1312L, LYS269K, LYS271K, LYS422K, LYS433K, LYS518K, LYS994L, MET268K, MET504K, MET833L, PHE1313L, PHE270K, PHE421K, PHE507K, PHE515K, PHE516K, PHE517K, PHE519K, PRO1215L, PRO1224L, PRO1302L, PRO629L, PRO675L, SER1214L, SER1225L, SER1234L, SER425K, SER514K, THR1168L, THR1207L, THR1221L, THR1226L, THR1301L, THR1314L, THR1315L, THR510K, THR512K, THR674L, TRP336K, TRP993L, TYR1213L, TYR1227L, TYR520K, VAL1310L, VAL234K, VAL628L, VAL684L