3DG7

crystal structure of muconate lactonizing enzyme from mucobacterium smegmatis complexed with muconolactone

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 65
  • Norm. En. per Res.: -3.3521
• 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	-43.2408	12.7696	-324.948	-355.4192	131	8	4	12735	4	52	45
A-D	-40.8958	-64.3664	-112.627	-217.8892	65	5	4	4725	7	32	29
B-C	-40.6476	-64.3402	-112.298	-217.2858	65	5	4	4711	7	32	29
B-D	-34.1978	-88.0676	-251.629	-373.8944	132	6	6	11140	6	32	26
C-D	-52.6824	12.9892	-324.559	-364.2522	131	9	4	12743	4	52	45

Interface residues

• A-B: ALA249A, ALA249B, ALA282A, ALA282B, ALA310A, ALA310B, ALA85A, ALA85B, ARG115A, ARG115B, ARG253A, ARG253B, ARG277A, ARG277B, ARG313A, ARG313B, ARG316A, ARG316B, ARG345A, ARG345B, ARG82A, ARG82B, ARG88A, ARG88B, ASP250A, ASP250B, GLU120A, GLU120B, GLU283A, GLU283B, GLU312A, GLU312B, GLU81A, GLU81B, GLU83A, GLU83B, GLY111A, GLY111B, GLY123A, GLY123B, GLY124A, GLY124B, GLY274A, GLY274B, GLY284A, GLY284B, GLY286A, GLY286B, HIS279A, HIS279B, HIS280A, HIS280B, HIS86A, HIS86B, LEU110A, LEU110B, LEU114A, LEU114B, LEU116A, LEU116B, LEU122A, LEU122B, LEU256A, LEU256B, LEU281A, LEU281B, LEU285A, LEU285B, LEU287A, LEU287B, LEU77A, LEU77B, LEU79A, LEU79B, MET121A, MET121B, MET1A, MET1B, MET289A, MET289B, PHE272A, PHE272B, PHE307A, PHE307B, PHE311A, PHE311B, PRO248A, PRO248B, SER113A, SER113B, SER117A, SER117B, SER119A, SER119B, SER275A, SER275B, SER315A, THR126A, THR126B, THR247A, THR247B, THR252A, THR252B, THR273A, THR273B, THR276A, THR276B, THR309A, THR309B, THR314A, THR314B, THR78A, THR78B, THR80A, THR80B, THR87A, THR87B, TRP107A, TRP107B, TYR125A, TYR125B, VAL118A, VAL118B, VAL251A, VAL251B, VAL255A, VAL255B, VAL278A, VAL278B, VAL84A, VAL84B
• A-D: ALA198D, ALA199D, ALA222D, ALA260A, ALA262A, ALA282A, ARG130A, ARG166D, ARG179A, ARG194D, ARG203D, ARG206D, ARG228D, ARG229D, ARG230D, ARG313A, ARG316A, ASP184A, ASP212A, ASP223D, ASP224D, ASP236A, ASP288A, CYS220D, GLN169D, GLN234A, GLN234D, GLU187A, GLU200D, GLU207D, GLU283A, GLU312A, GLY195D, GLY233A, GLY257A, GLY258A, GLY284A, GLY286A, HIS317A, ILE186A, LEU188A, LEU202D, LEU213A, LEU214A, LEU226D, LEU231D, LEU235A, LEU256A, LEU281A, LEU285A, LEU287A, MET237A, PHE215A, PHE239A, PRO221D, PRO238A, SER197D, SER227D, THR252A, THR261A, TRP196D, VAL225D, VAL232A, VAL251A, VAL255A
• B-C: ALA198B, ALA199B, ALA222B, ALA260C, ALA262C, ALA282C, ARG130C, ARG166B, ARG179C, ARG194B, ARG203B, ARG206B, ARG228B, ARG229B, ARG230B, ARG313C, ARG316C, ASP184C, ASP212C, ASP223B, ASP224B, ASP236C, ASP288C, CYS220B, GLN169B, GLN234B, GLN234C, GLU187C, GLU200B, GLU207B, GLU283C, GLU312C, GLY195B, GLY233C, GLY257C, GLY258C, GLY284C, GLY286C, HIS317C, ILE186C, LEU188C, LEU202B, LEU213C, LEU214C, LEU226B, LEU231B, LEU235C, LEU256C, LEU281C, LEU285C, LEU287C, MET237C, PHE215C, PHE239C, PRO221B, PRO238C, SER197B, SER227B, THR252C, THR261C, TRP196B, VAL225B, VAL232C, VAL251C, VAL255C
• B-D: ALA222B, ALA222D, ALA22B, ALA22D, ALA249B, ALA249D, ALA64B, ALA64D, ALA90B, ALA90D, ARG166B, ARG166D, ARG194B, ARG194D, ARG228B, ARG228D, ARG229B, ARG229D, ARG253B, ARG253D, ARG51B, ARG51D, ARG91B, ARG91D, ASN193B, ASN193D, ASN95B, ASN95D, ASP223B, ASP223D, ASP224B, ASP224D, ASP250B, ASP250D, GLN59B, GLN59D, GLN68B, GLN68D, GLU243B, GLU243D, GLU254B, GLU254D, GLU25B, GLU25D, GLU30B, GLU30D, GLU57B, GLU57D, GLU67B, GLU67D, GLY195B, GLY195D, GLY24B, GLY24D, GLY257B, GLY257D, GLY56B, GLY56D, GLY61B, GLY61D, GLY94B, GLY94D, ILE62B, ILE62D, ILE66B, ILE66D, LEU226B, LEU226D, LEU256B, LEU256D, LEU281B, LEU281D, LEU285B, LEU285D, LYS99B, LYS99D, MET89B, MET89D, PHE137B, PHE137D, PHE21B, PHE21D, PHE53B, PHE53D, PHE70B, PHE70D, PRO221B, PRO221D, PRO246B, PRO246D, PRO248B, PRO248D, PRO50B, PRO50D, PRO52B, PRO52D, PRO96B, PRO96D, SER227B, SER227D, SER23B, SER23D, SER244B, SER244D, SER259B, SER259D, THR247B, THR247D, THR252B, THR252D, THR54B, THR54D, THR58B, THR58D, THR60B, THR60D, THR92B, THR92D, TYR55B, TYR55D, TYR69B, TYR69D, VAL225B, VAL225D, VAL251B, VAL251D, VAL63B, VAL63D, VAL65B, VAL65D, VAL93B, VAL93D
• C-D: ALA249C, ALA249D, ALA282C, ALA282D, ALA310C, ALA310D, ALA85C, ALA85D, ARG115C, ARG115D, ARG253C, ARG253D, ARG277C, ARG277D, ARG313C, ARG313D, ARG316C, ARG316D, ARG345C, ARG345D, ARG82C, ARG82D, ARG88C, ARG88D, ASP250C, ASP250D, GLU120C, GLU120D, GLU283C, GLU283D, GLU312C, GLU312D, GLU81C, GLU81D, GLU83C, GLU83D, GLY111C, GLY111D, GLY123C, GLY123D, GLY124C, GLY124D, GLY274C, GLY274D, GLY284C, GLY284D, GLY286C, GLY286D, HIS279C, HIS279D, HIS280C, HIS280D, HIS86C, HIS86D, LEU110C, LEU110D, LEU114C, LEU114D, LEU116C, LEU116D, LEU122C, LEU122D, LEU256C, LEU256D, LEU281C, LEU281D, LEU285C, LEU285D, LEU287C, LEU287D, LEU77C, LEU77D, LEU79C, LEU79D, MET121C, MET121D, MET1C, MET1D, MET289C, MET289D, PHE272C, PHE272D, PHE307C, PHE307D, PHE311C, PHE311D, PRO248C, PRO248D, SER113C, SER113D, SER117C, SER117D, SER119C, SER119D, SER275C, SER275D, SER315D, THR126C, THR126D, THR247C, THR247D, THR252C, THR252D, THR273C, THR273D, THR276C, THR276D, THR309C, THR309D, THR314C, THR314D, THR78C, THR78D, THR80C, THR80D, THR87C, THR87D, TRP107C, TRP107D, TYR125C, TYR125D, VAL118C, VAL118D, VAL251C, VAL251D, VAL255C, VAL255D, VAL278C, VAL278D, VAL84C, VAL84D