3B9J

structure of xanthine oxidase with 2-hydroxy-6-methylpurine

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-K
  • Int. Res.: 249
  • Norm. En. per Res.: -4.7169
• 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	-44.4877	-34.9119	-316.177	-395.5766	144	7	4	12943	4	32	30
A-C	-67.3577	-178.0491	-603.968	-849.3748	196	18	17	23182	15	59	44
A-K	-5.6788	0.0	-7.6382	-13.317	22	0	0	523	1	10	7
B-C	-39.6901	-111.6075	-319.948	-471.2456	130	21	6	13383	11	54	54
C-I	-8.2791	0.0	-7.8061	-16.0852	22	0	0	536	1	9	7
C-K	-195.9034	-133.0778	-845.517	-1174.4982	249	29	3	29412	25	74	68
I-J	-15.9155	-7.6589	-296.361	-319.9354	135	8	5	11935	1	33	29
I-K	-85.7075	-169.0857	-596.969	-851.7622	195	31	16	22900	14	59	44
J-K	-48.4492	-125.2124	-324.497	-498.1586	126	18	6	12910	13	57	54

Interface residues

• A-B: ALA142A, ALA20A, ALA282B, ALA289B, ALA28A, ALA304B, ALA338B, ALA346B, ALA3A, ALA50A, ALA70A, ALA72A, ALA75A, ARG228B, ARG233B, ARG32A, ARG335B, ARG426B, ARG60A, ASN130A, ASN146A, ASN19A, ASN261B, ASN288B, ASN71A, ASP141A, ASP21A, ASP429B, ASP4A, ASP59A, CYS280B, CYS303B, CYS43A, CYS48A, CYS51A, CYS73A, CYS78A, GLN144A, GLN226B, GLN238B, GLN273B, GLN341B, GLN62A, GLU137A, GLU138A, GLU140A, GLU17A, GLU230B, GLU232B, GLU23A, GLU263B, GLU267B, GLU286B, GLU309B, GLU45A, GLU5A, GLY119A, GLY145A, GLY231B, GLY260B, GLY265B, GLY339B, GLY44A, GLY46A, GLY47A, GLY49A, HIS67A, HIS81A, HIS82A, ILE120A, ILE139A, ILE237B, ILE264B, ILE266B, ILE278B, ILE284B, ILE66A, ILE77A, LEU127A, LEU147A, LEU227B, LEU26A, LEU274B, LEU27A, LEU287B, 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, SER240B, SER306B, SER307B, SER344B, SER69A, THR126A, THR235B, THR24A, THR25A, THR262B, THR311B, 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, ARG161A, 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, 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, LEU1211C, LEU1264C, LEU147A, LEU157A, LEU27A, LEU34A, LEU36A, LEU41A, LEU577C, LEU580C, LEU744C, LEU827C, LEU98A, LYS107A, LYS1228C, LYS33A, LYS40A, LYS801C, LYS95A, MET1038C, MET122A, MET124A, MET584C, MET794C, MET826C, MET833C, PHE115A, PHE1199C, PHE1232C, PHE1239C, PHE143A, PHE160A, PHE604C, PHE742C, PHE798C, PHE911C, PRO1188C, PRO118A, PRO1224C, PRO1230C, PRO1236C, PRO155A, PRO576C, PRO578C, PRO597C, PRO675C, SER108A, SER111A, SER1225C, SER1234C, SER123A, SER587C, SER93A, THR1044C, THR117A, THR1226C, THR1237C, THR151A, THR24A, THR25A, THR39A, THR674C, THR746C, THR87A, THR94A, THR96A, TYR1227C, TYR153A, TYR29A, TYR592C, TYR599C, TYR743C, VAL101A, VAL1195C, VAL1200C, VAL121A, VAL1241C, VAL591C, VAL88A
• A-K: ARG31A, ARG32A, ARG37A, ASN601K, GLU600K, GLU756K, GLU757K, GLY35A, GLY755K, GLY758K, GLY820K, HIS821K, LEU34A, LYS33A, LYS754K, LYS95A, PRO753K, PRO822K, SER93A, THR94A, TYR599K, TYR817K
• B-C: ALA1308C, ALA1321C, ALA338B, ALA424B, 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, 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, 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, SER425B, SER514B, THR1168C, THR1221C, THR1226C, THR1301C, THR1314C, THR1315C, THR1319C, THR510B, THR512B, THR674C, TRP336B, TRP993C, TYR1213C, TYR1227C, TYR520B, VAL1310C, VAL1318C, VAL234B, VAL486B, VAL628C, VAL684C
• C-I: ARG31I, ARG32I, ARG37I, ASN601C, GLU600C, GLU756C, GLU757C, GLY35I, GLY755C, GLY758C, GLY820C, HIS821C, LEU34I, LYS33I, LYS754C, LYS95I, PRO753C, PRO822C, SER93I, THR94I, TYR599C, TYR817C
• C-K: ALA1017C, ALA1017K, ALA1019C, ALA1019K, ALA1119C, ALA1119K, ALA1120C, ALA1120K, ALA581C, ALA581K, ALA583C, ALA583K, ALA590C, ALA590K, ALA777C, ALA777K, ARG1100C, ARG1100K, ARG1124C, ARG1124K, ARG1134C, ARG1134K, ARG598C, ARG598K, ARG786C, ARG786K, ARG790C, ARG790K, ARG793C, ARG793K, ARG824C, ARG824K, ASN1015C, ASN1015K, ASN1069C, ASN1069K, ASN1073C, ASN1073K, ASN1137C, ASN1137K, ASN601C, ASN601K, ASN785C, ASN785K, ASP1026C, ASP1026K, ASP1123C, ASP1123K, ASP595K, GLN1016C, GLN1016K, GLN1122C, GLN1122K, GLN585C, GLN585K, GLN773C, GLN773K, GLU1065C, GLU1065K, GLU589C, GLU589K, GLU600C, GLU600K, GLU602C, GLU602K, GLU756C, GLU756K, GLU757C, GLU757K, GLU759C, GLU759K, GLU761C, GLU761K, GLY1018C, GLY1018K, GLY1027C, GLY1027K, GLY1131C, GLY1131K, GLY1139C, GLY1139K, GLY588C, GLY588K, GLY755C, GLY755K, GLY758C, GLY758K, GLY820C, GLY820K, HIS1022C, HIS1022K, HIS1151K, HIS821C, HIS821K, ILE1021C, ILE1021K, ILE1056C, ILE1056K, ILE1058C, ILE1058K, ILE1061C, ILE1061K, ILE1063C, ILE1063K, ILE1085C, ILE1085K, ILE1097C, ILE596C, ILE596K, ILE750C, ILE750K, ILE752C, ILE752K, ILE787C, ILE787K, LEU1014C, LEU1014K, LEU1020C, LEU1020K, LEU1030C, LEU1030K, LEU1127C, LEU1127K, LEU1138C, LEU1138K, LEU580C, LEU580K, LEU788C, LEU788K, LYS1060C, LYS1060K, LYS754C, LYS754K, LYS771C, LYS771K, LYS778C, LYS778K, LYS792C, LYS792K, MET1118C, MET1118K, MET584C, MET584K, MET760C, MET760K, MET770C, MET770K, PHE1009C, PHE1009K, PHE1013C, PHE1013K, PHE1104C, PHE1104K, PHE1132C, PHE1132K, PHE604C, PHE604K, PHE763C, PHE763K, PRO1012C, PRO1012K, PRO1072C, PRO1072K, PRO1076C, PRO1076K, PRO1136C, PRO1136K, PRO597C, PRO597K, PRO753C, PRO753K, PRO783C, PRO783K, PRO822C, PRO822K, SER1008C, SER1008K, SER1028C, SER1028K, SER1032C, SER1032K, SER1059C, SER1059K, SER1064C, SER1064K, SER1067C, SER1067K, SER1074C, SER1074K, SER1075C, SER1075K, SER1126C, SER1126K, SER1128C, SER1128K, SER587C, SER587K, SER774C, SER774K, THR1025C, THR1025K, THR1068C, THR1068K, THR1070C, THR1070K, THR1096C, THR1096K, THR1129C, THR1129K, THR1130C, THR1130K, THR1135C, THR1135K, TYR1024C, TYR1024K, TYR1062C, TYR1062K, TYR1121C, TYR1121K, TYR1133C, TYR1133K, TYR592C, TYR592K, TYR599C, TYR599K, VAL1011C, VAL1011K, VAL1023C, VAL1023K, VAL1029C, VAL1029K, VAL1031C, VAL1031K, VAL1047C, VAL1047K, VAL1071C, VAL1071K, VAL1117C, VAL1117K, VAL1125C, VAL1125K, VAL591C, VAL591K, VAL782C, VAL782K, VAL784C, VAL784K, VAL789C, VAL789K
• I-J: ALA142I, ALA20I, ALA282J, ALA289J, ALA304J, ALA338J, ALA346J, ALA3I, ALA50I, ALA70I, ALA72I, ALA75I, ARG228J, ARG233J, ARG32I, ARG335J, ARG426J, ARG60I, ASN130I, ASN146I, ASN19I, ASN261J, ASN288J, ASN71I, ASP141I, ASP21I, ASP429J, ASP4I, ASP59I, CYS280J, CYS43I, CYS48I, CYS51I, CYS73I, CYS78I, GLN144I, GLN226J, GLN238J, GLN273J, GLN341J, GLU137I, GLU138I, GLU140I, GLU17I, GLU230J, GLU232J, GLU23I, GLU263J, GLU267J, GLU309J, GLU45I, GLU5I, GLY119I, GLY145I, GLY231J, GLY260J, GLY265J, GLY339J, GLY44I, GLY46I, GLY47I, GLY49I, HIS67I, HIS81I, HIS82I, ILE120I, ILE139I, ILE237J, ILE264J, ILE266J, ILE278J, ILE66I, ILE77I, LEU127I, LEU147I, LEU227J, LEU26I, LEU274J, LEU27I, LEU313J, LEU41I, LEU55I, LEU61I, LEU6I, LEU74I, LEU80I, LYS18I, LYS225J, LYS269J, LYS310J, LYS340J, LYS343J, LYS57I, LYS64I, MET122I, MET124I, MET268J, MET277J, MET54I, PHE143I, PHE229J, PHE270J, PHE275J, PHE337J, PHE68I, PRO224J, PRO22I, PRO276J, PRO281J, PRO285J, PRO76I, SER123I, SER306J, SER307J, SER344J, SER69I, THR126I, THR235J, THR24I, THR25I, THR262J, THR52I, THR79I, TRP236J, TRP283J, TRP336J, VAL234J, VAL258J, VAL259J, VAL290J, VAL342J, VAL345J, VAL53I, VAL7I, VAL83I
• I-K: ALA106I, ALA1189K, ALA1198K, ALA1231K, ALA142I, ALA28I, ALA50I, ALA581K, ALA582K, ALA583K, ALA586K, ALA590K, ARG104I, ARG1222K, ARG1240K, ARG149I, ARG154I, ARG31I, ARG32I, ARG37I, ARG575K, ARG598K, ARG606K, ARG680K, ARG793K, ARG824K, ARG829K, ARG839K, ARG912K, ARG97I, ASN1187K, ASN146I, ASN830K, ASP1191K, ASP141I, ASP21I, ASP594K, ASP595K, ASP673K, ASP740K, ASP828K, ASP832K, CYS113I, CYS116I, CYS148I, CYS150I, CYS43I, CYS48I, CYS51I, CYS593K, CYS73I, CYS748K, GLN102I, GLN1040K, GLN112I, GLN1194K, GLN1201K, GLN144I, GLN158I, GLN585K, GLN739K, GLU1037K, GLU103I, GLU1196K, GLU1209K, GLU1238K, GLU140I, GLU23I, GLU45I, GLU589K, GLU676K, GLU679K, GLU745K, GLU89I, GLY1039K, GLY1041K, GLY110I, GLY114I, GLY1193K, GLY1197K, GLY119I, GLY1202K, GLY1204K, GLY1223K, GLY1233K, GLY145I, GLY152I, GLY35I, GLY38I, GLY42I, GLY44I, GLY46I, GLY47I, GLY49I, GLY588K, GLY795K, GLY796K, GLY797K, GLY90I, GLY92I, HIS109I, HIS579K, HIS677K, HIS741K, HIS99I, ILE105I, ILE1190K, ILE1192K, ILE120I, ILE1229K, ILE1235K, ILE139I, ILE156I, ILE596K, ILE91I, LEU1203K, LEU1205K, LEU1208K, LEU1211K, LEU1264K, LEU147I, LEU157I, LEU27I, LEU34I, LEU36I, LEU41I, LEU577K, LEU580K, LEU744K, LEU827K, LEU98I, LYS107I, LYS1228K, LYS33I, LYS40I, LYS801K, LYS95I, MET1038K, MET122I, MET584K, MET794K, MET826K, MET833K, PHE115I, PHE1199K, PHE1232K, PHE1239K, PHE143I, PHE160I, PHE604K, PHE742K, PHE798K, PHE911K, PRO1188K, PRO118I, PRO1224K, PRO1230K, PRO1236K, PRO155I, PRO576K, PRO578K, PRO597K, PRO675K, SER108I, SER111I, SER1225K, SER1234K, SER123I, SER587K, SER93I, THR1044K, THR117I, THR1226K, THR1237K, THR151I, THR24I, THR25I, THR39I, THR674K, THR746K, THR87I, THR94I, THR96I, TYR1227K, TYR153I, TYR29I, TYR592K, TYR743K, VAL101I, VAL1195K, VAL1200K, VAL121I, VAL1241K, VAL591K, VAL88I
• J-K: ALA1308K, ALA338J, ALA424J, ALA432J, ALA488J, ALA491J, ALA681K, ARG1222K, ARG1306K, ARG233J, ARG426J, ARG427J, ARG508J, ARG509J, ARG606K, ARG680K, ARG829K, ASN1307K, ASN272J, ASN830K, ASP1165K, ASP1170K, ASP1311K, ASP429J, ASP430J, ASP485J, ASP828K, CYS1166K, CYS1309K, CYS1317K, CYS487J, CYS992K, GLN273J, GLN423J, GLN484J, GLU1210K, GLU1303K, GLU232J, GLU428J, GLU480J, GLU492J, GLU506J, GLU676K, GLU679K, GLU831K, GLY1169K, GLY1223K, GLY1320K, GLY231J, GLY489J, GLY502J, GLY503J, GLY630K, HIS1171K, HIS1212K, HIS1220K, HIS1285K, HIS677K, HIS683K, ILE1305K, ILE266J, ILE358J, ILE431J, ILE505J, LEU1167K, LEU1208K, LEU1211K, LEU1316K, LEU274J, LEU482J, LEU483J, LEU490J, LEU511J, LEU513J, LEU521J, LYS1228K, LYS1304K, LYS1312K, LYS269J, LYS271J, LYS422J, LYS433J, LYS481J, LYS518J, LYS994K, MET268J, MET504J, MET833K, PHE1313K, PHE270J, PHE421J, PHE507J, PHE515J, PHE516J, PHE517J, PHE519J, PRO1215K, PRO1224K, PRO1302K, PRO501J, PRO629K, PRO675K, SER1214K, SER1225K, SER425J, SER514J, THR1168K, THR1221K, THR1226K, THR1301K, THR1314K, THR1315K, THR1319K, THR510J, THR512J, THR674K, TRP993K, TYR1213K, TYR1227K, TYR520J, VAL1310K, VAL1318K, VAL234J, VAL486J, VAL628K, VAL684K