2XTA

crystal structure of the suca domain of mycobacterium smegmatis alpha-ketoglutarate decarboxylase in complex with acetyl-coa (triclinic form)

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 457
  • Norm. En. per Res.: -3.982
• 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	-257.2239	-343.1334	-1164.79	-1765.1473	455	51	21	45063	32	164	127
A-C	-37.7123	-7.6943	-146.595	-192.0017	85	6	0	5521	13	65	86
C-D	-271.894	-380.6291	-1167.23	-1819.7531	457	46	21	45492	33	174	137

Interface residues

• A-B: ALA1033A, ALA1033B, ALA1172A, ALA1172B, ALA1176A, ALA1176B, ALA1202A, ALA1202B, ALA1205A, ALA1205B, ALA368A, ALA368B, ALA375A, ALA375B, ALA608A, ALA608B, ALA646A, ALA646B, ALA647A, ALA647B, ALA649A, ALA649B, ALA655A, ALA655B, ALA661A, ALA661B, ALA685A, ALA685B, ALA699A, ALA699B, ALA949A, ALA949B, ALA954A, ALA954B, ALA955A, ALA955B, ALA984A, ALA984B, ALA997A, ALA997B, ARG1024A, ARG1024B, ARG1027A, ARG1027B, ARG1074A, ARG1074B, ARG1197A, ARG1197B, ARG1201A, ARG1201B, ARG369A, ARG369B, ARG378A, ARG378B, ARG380A, ARG380B, ARG429A, ARG461B, ARG505A, ARG664A, ARG664B, ARG667A, ARG667B, ARG690A, ARG690B, ARG743A, ARG743B, ARG859A, ARG859B, ARG861A, ARG861B, ARG905A, ARG905B, ARG918A, ARG918B, ASN1173A, ASN1173B, ASN367A, ASN367B, ASN379A, ASN379B, ASN602A, ASN602B, ASN659A, ASN659B, ASN748A, ASN748B, ASN947A, ASN947B, ASN982A, ASN982B, ASP1019A, ASP1019B, ASP365B, ASP402A, ASP575A, ASP575B, ASP645A, ASP645B, ASP688A, ASP688B, ASP697A, ASP697B, ASP734A, ASP734B, ASP751A, ASP751B, ASP752A, ASP752B, ASP762A, ASP762B, ASP765A, ASP765B, ASP902A, ASP902B, ASP917A, ASP917B, ASP979A, ASP979B, ASP989A, ASP989B, CYS695A, CYS695B, GLN1016A, GLN1016B, GLN1030A, GLN1030B, GLN1174A, GLN1174B, GLN459B, GLN460A, GLN460B, GLN651A, GLN651B, GLN757A, GLN757B, GLN901A, GLN901B, GLN904A, GLN904B, GLN910A, GLN910B, GLN976A, GLN976B, GLN985A, GLN985B, GLU1026A, GLU1026B, GLU1034A, GLU1034B, GLU1186A, GLU1186B, GLU372A, GLU372B, GLU450A, GLU450B, GLU456A, GLU456B, GLU458B, GLU607A, GLU607B, GLU656A, GLU656B, GLU693A, GLU693B, GLU749A, GLU749B, GLU922A, GLU922B, GLU923A, GLU923B, GLU952A, GLU952B, GLU990A, GLU990B, GLU996A, GLU996B, GLY1015A, GLY1015B, GLY1017A, GLY1017B, GLY1035A, GLY1035B, GLY1175A, GLY1175B, GLY1181A, GLY1181B, GLY1209A, GLY1209B, GLY644A, GLY644B, GLY650A, GLY650B, GLY652A, GLY652B, GLY665A, GLY665B, GLY681A, GLY681B, GLY703A, GLY703B, GLY746A, GLY746B, GLY750A, GLY750B, GLY900A, GLY900B, GLY906A, GLY906B, GLY921A, GLY921B, GLY978A, GLY978B, GLY983A, GLY983B, GLY995A, GLY995B, HIS1020A, HIS1020B, HIS382A, HIS382B, HIS400A, HIS453A, HIS453B, HIS539A, HIS539B, HIS579A, HIS579B, HIS605A, HIS605B, HIS708A, HIS747A, HIS747B, HIS857A, HIS857B, HIS912A, HIS912B, ILE1025A, ILE1025B, ILE371A, ILE371B, ILE374B, ILE454A, ILE454B, ILE680A, ILE680B, ILE702A, ILE702B, ILE915A, ILE915B, ILE987A, ILE987B, ILE988A, ILE988B, ILE992A, ILE992B, LEU1029A, LEU1029B, LEU1031A, LEU1031B, LEU1182A, LEU1182B, LEU1195A, LEU1195B, LEU373A, LEU383A, LEU383B, LEU455A, LEU455B, LEU606A, LEU606B, LEU658A, LEU658B, LEU660A, LEU660B, LEU662A, LEU662B, LEU663A, LEU663B, LEU950A, LEU950B, LYS366A, LYS366B, LYS420A, LYS420B, LYS577A, LYS577B, LYS700A, LYS700B, LYS733A, LYS733B, LYS919A, LYS919B, LYS998A, LYS998B, MET1037A, MET1037B, MET1203A, MET1203B, MET701A, MET701B, MET755A, MET755B, MET760A, MET760B, PHE1028A, PHE1028B, PHE1180A, PHE1180B, PHE419A, PHE506A, PHE506B, PHE648A, PHE648B, PHE682A, PHE682B, PHE908A, PHE908B, PHE953A, PHE953B, PHE977A, PHE977B, PHE980A, PHE980B, PHE991A, PHE991B, PRO1018A, PRO1018B, PRO1171A, PRO1171B, PRO1178A, PRO1178B, PRO1185A, PRO1185B, PRO1206A, PRO1206B, PRO401A, PRO457A, PRO457B, PRO603A, PRO603B, PRO686A, PRO686B, PRO753A, PRO753B, PRO758A, PRO758B, PRO858A, PRO858B, SER1022A, SER1022B, SER1036A, SER1036B, SER1179A, SER1179B, SER1204A, SER1204B, SER1207A, SER1207B, SER1208A, SER1208B, SER1210A, SER1210B, SER1211A, SER1211B, SER604A, SER604B, SER689A, SER689B, SER691A, SER691B, SER692A, SER692B, SER754A, SER754B, SER948A, SER948B, SER951A, SER951B, SER986A, SER986B, SER993A, SER993B, SER994A, SER994B, THR1021A, THR1021B, THR1183A, THR1183B, THR452A, THR452B, THR657A, THR657B, THR683A, THR683B, THR684A, THR684B, THR687A, THR687B, THR696A, THR696B, THR756A, THR756B, THR855A, THR855B, THR903A, THR903B, THR907A, THR907B, THR909A, THR909B, THR920A, THR920B, TRP1032A, TRP1032B, TRP1177A, TRP1177B, TRP999A, TRP999B, TYR451A, TYR451B, TYR666A, TYR666B, TYR694A, TYR694B, TYR759A, TYR759B, TYR761A, TYR761B, TYR946A, TYR946B, VAL370A, VAL370B, VAL421A, VAL576A, VAL576B, VAL653A, VAL653B, VAL654A, VAL654B, VAL698A, VAL698B, VAL763B, VAL856A, VAL856B, VAL860A, VAL860B, VAL863A, VAL863B, VAL914A, VAL914B, VAL916A, VAL916B, VAL981A, VAL981B
• A-C: ALA832A, ALA832C, ALA834A, ALA834C, ALA838A, ALA838C, ARG1083A, ARG1083C, ARG1091A, ARG1106A, ARG1106C, ARG1149A, ARG1149C, ARG1150A, ARG1150C, ARG1157A, ARG1157C, ARG842C, ASN1107A, ASN1107C, ASN1160C, ASP1101A, ASP1101C, ASP1105A, ASP1105C, ASP1156A, ASP1156C, ASP836A, ASP836C, GLN841A, GLN841C, GLU1087A, GLU1087C, GLU1095A, GLU1095C, GLU1103A, GLU1103C, GLU1153A, GLU1153C, GLY1102A, GLY1102C, GLY1104A, GLY1104C, HIS1050A, HIS1050C, ILE1082A, LEU831A, LEU831C, LEU840A, LEU840C, LYS1057A, LYS1057C, LYS1089A, LYS1089C, LYS830C, LYS837A, LYS837C, MET1098A, MET1098C, MET839A, MET839C, PHE1085A, PHE1085C, PRO1097A, PRO1097C, PRO1159A, PRO1159C, PRO934A, SER1088A, SER1088C, THR1086A, THR1086C, THR1100A, THR1100C, THR1154A, THR1154C, THR833A, THR833C, TYR1099A, TYR1099C, TYR1158A, TYR1158C, TYR872A, VAL835A, VAL835C
• C-D: ALA1033C, ALA1033D, ALA1172C, ALA1172D, ALA1176C, ALA1176D, ALA1202C, ALA1202D, ALA1205C, ALA1205D, ALA368C, ALA368D, ALA375C, ALA375D, ALA608C, ALA608D, ALA646C, ALA646D, ALA647C, ALA647D, ALA649C, ALA649D, ALA655C, ALA655D, ALA661C, ALA661D, ALA685C, ALA685D, ALA699C, ALA699D, ALA949C, ALA949D, ALA954C, ALA954D, ALA955C, ALA955D, ALA984C, ALA984D, ALA997C, ALA997D, ARG1024C, ARG1024D, ARG1027C, ARG1027D, ARG1074C, ARG1074D, ARG1197C, ARG1197D, ARG1201C, ARG1201D, ARG369C, ARG369D, ARG380C, ARG380D, ARG461C, ARG505C, ARG505D, ARG664C, ARG664D, ARG667C, ARG667D, ARG690C, ARG690D, ARG743C, ARG743D, ARG859C, ARG859D, ARG861C, ARG861D, ARG905C, ARG905D, ARG911C, ARG918C, ARG918D, ASN1173C, ASN1173D, ASN367C, ASN367D, ASN379C, ASN379D, ASN602C, ASN602D, ASN659C, ASN659D, ASN748C, ASN748D, ASN947C, ASN947D, ASN982C, ASN982D, ASP1019C, ASP1019D, ASP365C, ASP365D, ASP402C, ASP575C, ASP575D, ASP645C, ASP645D, ASP688C, ASP688D, ASP697C, ASP697D, ASP734C, ASP734D, ASP751C, ASP751D, ASP752C, ASP752D, ASP762C, ASP762D, ASP765C, ASP765D, ASP902C, ASP902D, ASP917C, ASP917D, ASP979C, ASP979D, ASP989C, ASP989D, CYS695C, CYS695D, GLN1016C, GLN1016D, GLN1030C, GLN1030D, GLN1174C, GLN1174D, GLN459C, GLN460C, GLN460D, GLN651C, GLN651D, GLN757C, GLN757D, GLN901C, GLN901D, GLN904C, GLN904D, GLN910C, GLN976C, GLN976D, GLN985C, GLN985D, GLU1026C, GLU1026D, GLU1034C, GLU1034D, GLU1186C, GLU1186D, GLU364D, GLU372C, GLU372D, GLU450C, GLU450D, GLU456C, GLU456D, GLU458C, GLU560D, GLU607C, GLU607D, GLU656C, GLU656D, GLU693C, GLU693D, GLU749C, GLU749D, GLU922C, GLU922D, GLU923C, GLU923D, GLU952C, GLU952D, GLU990C, GLU990D, GLU996C, GLU996D, GLY1015C, GLY1015D, GLY1017C, GLY1017D, GLY1035C, GLY1035D, GLY1175C, GLY1175D, GLY1181C, GLY1181D, GLY1209C, GLY1209D, GLY574D, GLY644C, GLY644D, GLY650C, GLY650D, GLY652C, GLY652D, GLY665C, GLY665D, GLY681C, GLY681D, GLY703C, GLY703D, GLY746C, GLY746D, GLY750C, GLY750D, GLY900C, GLY900D, GLY906C, GLY906D, GLY921C, GLY921D, GLY978C, GLY978D, GLY983C, GLY983D, GLY995C, GLY995D, HIS1020C, HIS1020D, HIS382C, HIS382D, HIS400C, HIS453C, HIS453D, HIS539C, HIS539D, HIS579C, HIS579D, HIS605C, HIS605D, HIS708C, HIS708D, HIS747C, HIS747D, HIS857C, HIS857D, HIS912C, HIS912D, ILE1025C, ILE1025D, ILE371C, ILE371D, ILE454C, ILE454D, ILE680C, ILE680D, ILE702C, ILE702D, ILE915C, ILE915D, ILE987C, ILE987D, ILE988C, ILE988D, ILE992C, ILE992D, LEU1029C, LEU1029D, LEU1031C, LEU1031D, LEU1182C, LEU1182D, LEU1195C, LEU1195D, LEU373D, LEU383C, LEU383D, LEU455C, LEU455D, LEU606C, LEU606D, LEU658C, LEU658D, LEU660C, LEU660D, LEU662C, LEU662D, LEU663C, LEU663D, LEU950C, LEU950D, LYS1212C, LYS366C, LYS366D, LYS420D, LYS577C, LYS577D, LYS700C, LYS700D, LYS733C, LYS733D, LYS919C, LYS919D, LYS998C, LYS998D, MET1037C, MET1037D, MET1203C, MET1203D, MET701C, MET701D, MET755C, MET755D, MET760C, MET760D, PHE1028C, PHE1028D, PHE1180C, PHE1180D, PHE506C, PHE506D, PHE648C, PHE648D, PHE682C, PHE682D, PHE908C, PHE908D, PHE953C, PHE953D, PHE977C, PHE977D, PHE980C, PHE980D, PHE991C, PHE991D, PRO1018C, PRO1018D, PRO1171C, PRO1171D, PRO1178C, PRO1178D, PRO1185C, PRO1185D, PRO1206C, PRO1206D, PRO401C, PRO457C, PRO457D, PRO603C, PRO603D, PRO686C, PRO686D, PRO753C, PRO753D, PRO758C, PRO758D, PRO858C, PRO858D, SER1022C, SER1022D, SER1036C, SER1036D, SER1179C, SER1179D, SER1204C, SER1204D, SER1207C, SER1207D, SER1208C, SER1208D, SER1210C, SER1210D, SER1211C, SER1211D, SER604C, SER604D, SER689C, SER689D, SER691C, SER691D, SER692C, SER692D, SER754C, SER754D, SER948C, SER948D, SER951C, SER951D, SER986C, SER986D, SER993C, SER993D, SER994C, SER994D, THR1021C, THR1021D, THR1183C, THR1183D, THR452C, THR452D, THR657C, THR657D, THR683C, THR683D, THR684C, THR684D, THR687C, THR687D, THR696C, THR696D, THR756C, THR756D, THR855C, THR855D, THR903C, THR903D, THR907C, THR907D, THR909C, THR909D, THR920C, THR920D, TRP1032C, TRP1032D, TRP1177C, TRP1177D, TRP999C, TRP999D, TYR451C, TYR451D, TYR666C, TYR666D, TYR694C, TYR694D, TYR759C, TYR759D, TYR761C, TYR761D, TYR946C, TYR946D, VAL1213C, VAL370C, VAL370D, VAL427D, VAL576C, VAL576D, VAL653C, VAL653D, VAL654C, VAL654D, VAL698C, VAL698D, VAL763D, VAL856C, VAL856D, VAL860C, VAL860D, VAL863C, VAL863D, VAL914C, VAL914D, VAL916C, VAL916D, VAL981C, VAL981D