3HBL

crystal structure of s. aureus pyruvate carboxylase t908a mutant

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 303
  • Norm. En. per Res.: -3.1174
• 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	-40.6505	-6.8441	-188.643	-236.1376	137	7	0	7891	0	24	32
A-C	-75.6151	-211.2253	-624.759	-911.5995	305	31	3	26553	22	129	125
A-D	-35.1741	-16.5257	-377.286	-428.9858	172	18	7	16129	6	46	54
B-C	-27.7546	3.3386	-366.283	-390.699	165	16	8	15527	4	42	51
B-D	-80.7331	-208.2976	-655.542	-944.5727	303	25	5	27133	19	124	129
C-D	-44.5646	-7.3748	-218.639	-270.5784	125	13	1	9672	0	21	30

Interface residues

• A-B: ALA1098B, ALA1133A, ALA1133B, ALA1142A, ALA1142B, ALA1151A, ALA1151B, ALA878A, ALA878B, ARG519A, ARG581A, ARG581B, ARG886A, ARG886B, ASN1093B, ASN1097B, ASN1108A, ASN1108B, ASN1134A, ASN1134B, ASN1164B, ASN506A, ASN506B, ASN510A, ASN510B, ASN515A, ASN515B, ASN617A, ASN924A, ASN924B, ASP1105B, ASP1154A, ASP1154B, ASP1166B, ASP847A, ASP847B, ASP925A, ASP939A, GLN1115A, GLN1115B, GLN1150A, GLN1150B, GLN876A, GLN876B, GLN923A, GLN923B, GLU1092A, GLU1092B, GLU1141A, GLU1141B, GLU1146A, GLU1146B, GLU517A, GLU517B, GLU885A, GLU885B, GLY1113A, GLY1113B, GLY1165A, GLY1165B, GLY511A, GLY511B, GLY882A, GLY882B, GLY884A, GLY884B, HIS1095A, HIS1095B, HIS1111A, HIS1111B, ILE1112A, ILE1112B, ILE1149A, ILE1149B, ILE1177B, ILE509A, ILE509B, LEU881A, LEU881B, LEU883A, LEU883B, LYS1106A, LYS1106B, LYS1144A, LYS1144B, LYS518A, LYS518B, LYS879A, LYS879B, MET1116B, MET1143A, MET1143B, MET1145A, MET1145B, PHE1153A, PHE1153B, PHE512A, PHE512B, PHE618A, PHE618B, PHE848A, PHE848B, PRO1109A, PRO1109B, PRO1117A, PRO1117B, PRO1152A, PRO1152B, PRO513A, PRO513B, PRO941A, SER1107A, SER1107B, SER1119A, SER1119B, SER875A, SER880A, SER880B, THR1096B, THR1121A, THR1147A, THR1147B, THR1148A, THR1148B, THR1167B, THR508A, TYR1027B, TYR503A, TYR920A, TYR920B, VAL1094A, VAL1094B, VAL1120B, VAL507A, VAL507B, VAL516A, VAL516B
• A-C: ALA1079A, ALA1079C, ALA1084A, ALA1084C, ALA109A, ALA109C, ALA1104A, ALA1114A, ALA1169A, ALA416A, ALA433A, ALA433C, ALA439A, ALA439C, ALA527C, ALA55A, ALA55C, ALA56A, ALA56C, ALA57A, ALA57C, ALA65A, ALA65C, ALA80A, ALA80C, ARG1043C, ARG1057A, ARG1057C, ARG1074C, ARG1085A, ARG1085C, ARG1086A, ARG1086C, ARG398A, ARG398C, ARG406A, ARG406C, ARG445A, ARG445C, ARG448A, ARG448C, ARG451A, ARG451C, ARG51A, ARG51C, ARG54A, ARG54C, ARG77A, ARG77C, ASN1044A, ASN1044C, ASN1081A, ASN1081C, ASN1108A, ASN110A, ASN361A, ASN361C, ASP1053A, ASP1053C, ASP1069C, ASP1105A, ASP1172A, ASP343A, ASP343C, ASP366A, ASP366C, ASP408A, ASP408C, ASP523C, ASP60A, ASP60C, ASP81A, ASP81C, GLN1083A, GLN1083C, GLN108A, GLN108C, GLN1115A, GLN414A, GLN414C, GLN438A, GLN438C, GLU1046C, GLU1049A, GLU1049C, GLU1051A, GLU1063A, GLU1063C, GLU1067A, GLU1067C, GLU1070C, GLU337A, GLU337C, GLU358A, GLU358C, GLU359A, GLU359C, GLU417A, GLU417C, GLU440A, GLU440C, GLU441A, GLU441C, GLU449A, GLU449C, GLU525C, GLU58A, GLU58C, GLU82A, GLU82C, GLY1045A, GLY1045C, GLY1055A, GLY1055C, GLY1082A, GLY1082C, GLY1171A, GLY341A, GLY341C, GLY357A, GLY357C, GLY371A, GLY371C, GLY401A, GLY401C, GLY402A, GLY402C, GLY404A, GLY404C, GLY415A, GLY415C, HIS333A, HIS333C, HIS432A, HIS432C, HIS76A, ILE1050C, ILE1059A, ILE1059C, ILE1060A, ILE1060C, ILE1065A, ILE1065C, ILE1076A, ILE335A, ILE335C, ILE342A, ILE342C, ILE344A, ILE344C, ILE360A, ILE360C, ILE367A, ILE367C, ILE434A, ILE434C, ILE50A, ILE50C, ILE61C, LEU1058A, LEU1058C, LEU1062A, LEU1062C, LEU260A, LEU260C, LEU350A, LEU350C, LEU357A, LEU370A, LEU370C, LEU407A, LEU407C, LEU429A, LEU447A, LEU526C, LEU59A, LEU59C, LEU75A, LEU75C, LEU85A, LEU85C, LYS1054A, LYS1054C, LYS1056A, LYS1056C, LYS1061A, LYS1061C, LYS1101A, LYS1103A, LYS1106A, LYS346A, LYS346C, LYS39A, LYS39C, LYS437A, LYS437C, LYS442A, LYS442C, LYS467A, LYS467C, LYS521C, LYS72A, LYS72C, LYS79A, LYS79C, MET1080A, MET1080C, MET338A, MET338C, MET362A, MET362C, MET443A, MET443C, MET450A, MET450C, PHE403A, PHE403C, PHE413A, PHE413C, PHE436A, PHE436C, PHE53A, PHE53C, PRO1068C, PRO1102A, PRO1117A, PRO362A, PRO362C, PRO520C, PRO522C, SER1066A, SER1066C, SER1107A, SER399A, SER399C, SER400A, SER400C, SER430A, SER430C, SER435A, SER435C, SER446A, SER446C, SER528C, SER533A, SER534A, SER534C, SER535A, SER535C, SER62C, SER73A, SER73C, SER74A, SER74C, SER83A, SER83C, THR1047A, THR1047C, THR1064A, THR1064C, THR1075A, THR1075C, THR1170A, THR334A, THR334C, THR336A, THR336C, THR340A, THR340C, THR347A, THR347C, THR368A, THR368C, THR369A, THR369C, THR393A, THR431A, THR431C, THR63C, TYR1077A, TYR1077C, TYR1078A, TYR1078C, TYR1088C, TYR372A, TYR372C, TYR524C, TYR67A, TYR67C, TYR78A, TYR78C, TYR84A, TYR84C, VAL1048C, VAL1100A, VAL339A, VAL339C, VAL345A, VAL345C, VAL405A, VAL405C, VAL444A, VAL444C, VAL64A, VAL64C
• A-D: ALA527A, ALA527D, ALA751A, ALA751D, ALA752A, ALA752D, ALA797D, ALA799A, ALA799D, ALA810A, ALA810D, ALA816A, ALA816D, ARG842A, ARG842D, ASN712A, ASN712D, ASN778A, ASN778D, ASN811A, ASN811D, ASN818A, ASN818D, ASN858A, ASN858D, ASP523A, ASP709A, ASP709D, ASP774A, ASP774D, ASP788A, ASP788D, ASP853A, ASP853D, ASP888A, ASP888D, GLN785A, GLN785D, GLN807D, GLN863A, GLN863D, GLU525A, GLU525D, GLU754A, GLU754D, GLU829A, GLU829D, GLU832A, GLU832D, GLU849A, GLU849D, GLU860A, GLU860D, GLU885A, GLU885D, GLY777A, GLY777D, GLY779A, GLY779D, GLY803A, GLY803D, GLY819A, GLY819D, GLY884A, GLY884D, HIS836A, HIS836D, HIS864A, HIS864D, ILE787A, ILE787D, ILE828A, ILE828D, ILE854A, ILE854D, ILE861A, ILE861D, LEU526A, LEU526D, LEU577A, LEU577D, LEU578A, LEU578D, LEU711A, LEU711D, LEU780A, LEU780D, LEU781A, LEU781D, LEU804A, LEU804D, LEU813A, LEU813D, LEU817A, LEU817D, LYS748A, LYS748D, LYS750A, LYS750D, LYS784A, LYS784D, LYS855A, LYS855D, LYS879A, LYS879D, LYS891A, LYS891D, MET801A, MET801D, MET831A, MET831D, PHE820A, PHE820D, PHE887A, PHE887D, PRO749A, PRO749D, PRO808A, PRO808D, PRO821A, PRO821D, PRO857A, PRO857D, SER528A, SER528D, SER776A, SER776D, SER800A, SER800D, SER802A, SER802D, SER809A, SER809D, SER812A, SER812D, SER833A, SER833D, SER835A, SER835D, SER839A, SER839D, SER846A, SER846D, SER852A, SER852D, SER856A, SER856D, THR775A, THR775D, THR782A, THR782D, THR843A, THR843D, THR859A, THR859D, TRP838A, TRP838D, TYR753A, TYR753D, TYR783A, TYR783D, TYR814A, TYR814D, TYR815A, TYR815D, TYR845A, TYR862A, TYR862D, TYR871A, TYR871D, VAL798A, VAL798D
• B-C: ALA751B, ALA751C, ALA752B, ALA752C, ALA797C, ALA799B, ALA799C, ALA810B, ALA810C, ALA816B, ALA816C, ARG842B, ARG842C, ARG886C, ASN712B, ASN712C, ASN778B, ASN778C, ASN811B, ASN811C, ASN818B, ASN818C, ASN858B, ASN858C, ASP709B, ASP709C, ASP774B, ASP774C, ASP788B, ASP788C, ASP853C, ASP888B, ASP888C, ASP892C, GLN785B, GLN785C, GLN863B, GLN863C, GLU525B, GLU525C, GLU754B, GLU754C, GLU829B, GLU829C, GLU832B, GLU832C, GLU849B, GLU849C, GLU860B, GLU860C, GLU885B, GLU885C, GLY777B, GLY777C, GLY779B, GLY779C, GLY803B, GLY803C, GLY819B, GLY819C, GLY884B, GLY884C, HIS836B, HIS836C, HIS864B, HIS864C, ILE787B, ILE787C, ILE828B, ILE828C, ILE854B, ILE854C, ILE861B, ILE861C, LEU526B, LEU526C, LEU577B, LEU577C, LEU578B, LEU711B, LEU711C, LEU780B, LEU780C, LEU781B, LEU781C, LEU804B, LEU804C, LEU813B, LEU813C, LEU817B, LEU817C, LYS748B, LYS748C, LYS750B, LYS750C, LYS784B, LYS784C, LYS855B, LYS855C, LYS879B, LYS891B, LYS891C, MET801B, MET801C, MET831B, MET831C, PHE820B, PHE820C, PHE887B, PRO749B, PRO749C, PRO808B, PRO808C, PRO821B, PRO821C, PRO857B, PRO857C, SER528C, SER776B, SER776C, SER800B, SER800C, SER802B, SER802C, SER809B, SER809C, SER812B, SER812C, SER833B, SER833C, SER835B, SER835C, SER839B, SER839C, SER846B, SER846C, SER852B, SER856B, SER856C, SER875B, THR775B, THR775C, THR782B, THR782C, THR840C, THR843B, THR843C, THR859B, THR859C, TRP838C, TYR524B, TYR753B, TYR753C, TYR783B, TYR783C, TYR814B, TYR814C, TYR815B, TYR815C, TYR862B, TYR862C, TYR871B, VAL798B, VAL798C, VAL841C
• B-D: ALA106D, ALA1079B, ALA1079D, ALA1084B, ALA1084D, ALA109B, ALA109D, ALA1104B, ALA1114B, ALA1169B, ALA409B, ALA409D, ALA416B, ALA433B, ALA433D, ALA439B, ALA439D, ALA527D, ALA55B, ALA55D, ALA56B, ALA56D, ALA57B, ALA57D, ALA65B, ALA65D, ALA80B, ALA80D, ARG1043D, ARG1057B, ARG1057D, ARG1074D, ARG1085B, ARG1085D, ARG1086B, ARG1086D, ARG398B, ARG398D, ARG406B, ARG406D, ARG445B, ARG445D, ARG448B, ARG448D, ARG451D, ARG51B, ARG51D, ARG54B, ARG54D, ARG77B, ARG77D, ASN1044B, ASN1044D, ASN1081B, ASN1081D, ASN1108B, ASN110D, ASN361B, ASN361D, ASP104D, ASP1053B, ASP1053D, ASP1069D, ASP1105B, ASP1172B, ASP343B, ASP343D, ASP366B, ASP366D, ASP408B, ASP408D, ASP523D, ASP60B, ASP60D, ASP81B, ASP81D, GLN1083B, GLN1083D, GLN108B, GLN108D, GLN1115B, GLN414B, GLN414D, GLN438B, GLN438D, GLU1046D, GLU1049B, GLU1049D, GLU1051D, GLU1063B, GLU1063D, GLU1067B, GLU1067D, GLU1070D, GLU337B, GLU337D, GLU358B, GLU358D, GLU359B, GLU359D, GLU417B, GLU440B, GLU440D, GLU441B, GLU441D, GLU449B, GLU449D, GLU47B, GLU525D, GLU58B, GLU58D, GLU82B, GLU82D, GLY1045B, GLY1045D, GLY1055B, GLY1055D, GLY1082B, GLY1082D, GLY1113B, GLY1171B, GLY341B, GLY341D, GLY357B, GLY357D, GLY371B, GLY371D, GLY401B, GLY401D, GLY402B, GLY402D, GLY404B, GLY404D, GLY415B, GLY415D, HIS333B, HIS333D, HIS432B, HIS432D, HIS76B, ILE1050D, ILE1059B, ILE1059D, ILE1060D, ILE1065B, ILE1065D, ILE1076D, ILE335B, ILE342B, ILE342D, ILE344B, ILE344D, ILE360B, ILE360D, ILE367B, ILE367D, ILE434B, ILE434D, ILE50B, ILE50D, ILE52B, LEU1058B, LEU1058D, LEU1062B, LEU260B, LEU260D, LEU350B, LEU350D, LEU357D, LEU370B, LEU370D, LEU407B, LEU407D, LEU526D, LEU59B, LEU59D, LEU75B, LEU75D, LEU85B, LEU85D, LYS1054B, LYS1054D, LYS1056B, LYS1056D, LYS1061B, LYS1061D, LYS107D, LYS1101B, LYS1103B, LYS1106B, LYS346B, LYS346D, LYS39B, LYS39D, LYS437B, LYS437D, LYS442B, LYS442D, LYS467B, LYS467D, LYS521D, LYS72B, LYS72D, LYS79B, LYS79D, MET1080B, MET1080D, MET338B, MET338D, MET362B, MET362D, MET443B, MET443D, PHE261B, PHE403B, PHE403D, PHE413B, PHE413D, PHE436B, PHE436D, PHE53B, PHE53D, PRO1068D, PRO1102B, PRO1117B, PRO362B, PRO362D, PRO520D, PRO522D, SER1066B, SER1066D, SER1107B, SER399B, SER399D, SER400B, SER400D, SER430B, SER435B, SER435D, SER446B, SER446D, SER533D, SER534B, SER534D, SER535B, SER62B, SER62D, SER73B, SER73D, SER74B, SER74D, SER83B, SER83D, THR1047B, THR1047D, THR1064B, THR1064D, THR1075B, THR1075D, THR1170B, THR334B, THR334D, THR336B, THR336D, THR340B, THR340D, THR347B, THR347D, THR368B, THR368D, THR369B, THR369D, THR431B, THR431D, THR63B, THR63D, TYR1077B, TYR1077D, TYR1078B, TYR1078D, TYR1088D, TYR372B, TYR372D, TYR524D, TYR67B, TYR67D, TYR78B, TYR78D, TYR84B, TYR84D, VAL105D, VAL1100B, VAL111D, VAL339B, VAL339D, VAL345B, VAL345D, VAL405B, VAL405D, VAL444B, VAL444D, VAL64B, VAL64D
• C-D: ALA1114D, ALA1133D, ALA1142C, ALA1142D, ALA1151D, ALA1169D, ALA579C, ALA610C, ALA878C, ALA918C, ARG519D, ARG581C, ARG581D, ASN1134D, ASN506D, ASN510D, ASN515C, ASN515D, ASN617C, ASN617D, ASN873C, ASN924C, ASP613C, ASP847D, ASP916C, ASP925C, ASP939C, GLN1019C, GLN1115D, GLN1135D, GLN1150D, GLN876C, GLN877C, GLN923C, GLN971C, GLU1092D, GLU1122D, GLU1141C, GLU1141D, GLU1146C, GLU1146D, GLU517D, GLU942C, GLY1113D, GLY1118D, GLY1171D, GLY511D, GLY882C, GLY915C, GLY970C, ILE1112D, ILE1139D, ILE1149D, ILE509D, ILE967C, LEU1137D, LEU1138D, LEU1174D, LEU874C, LEU881C, LEU883C, LEU919C, LEU926C, LEU938C, LEU968C, LYS1015C, LYS1106D, LYS1144C, LYS1144D, LYS518D, LYS652C, LYS879C, LYS912C, LYS937C, LYS969C, MET1116D, MET1143C, MET1143D, MET1145C, MET1145D, MET917C, MET921C, PHE1153D, PHE512D, PHE618C, PHE618D, PHE848C, PHE848D, PHE940C, PRO1117D, PRO1136D, PRO1152D, PRO513C, PRO513D, PRO941C, SER1107D, SER1110D, SER875C, SER880C, SER880D, SER930C, SER943C, THR1121D, THR1140C, THR1140D, THR1147C, THR1147D, THR1148D, THR1170D, THR508D, THR580C, TYR1013C, TYR1027D, TYR503D, TYR651C, TYR920C, TYR936C, VAL1016C, VAL507D, VAL516D, VAL614C, VAL913C, VAL922C, VAL944C, VAL945C