2OQY

the crystal structure of muconate cycloisomerase from oceanobacillus iheyensis

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 46
  • Norm. En. per Res.: -3.3972
• Hub Node: A(4)

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	-72.7803	62.435	-323.207	-333.5523	120	24	9	13186	2	60	32
A-D	-41.5879	-24.4387	-90.2439	-156.2705	46	11	0	3944	3	31	24
A-F	-67.3109	-35.9444	-339.698	-442.9533	136	13	13	15013	9	51	52
A-G	-39.9963	-23.9628	-89.3172	-153.2764	46	10	0	3878	3	31	24
B-C	-24.5789	-19.359	-71.3826	-115.3205	43	3	0	3324	1	30	25
B-F	-24.727	-20.3568	-68.7815	-113.8652	44	4	0	3334	1	29	25
B-G	-67.8114	-34.0564	-342.734	-444.6018	138	14	14	15097	10	51	53
C-E	-24.0302	-19.2049	-71.1155	-114.3506	43	3	0	3307	1	30	25
C-G	-73.4455	62.144	-317.74	-329.0415	120	21	9	13088	2	60	32
C-H	-69.6578	-36.8318	-345.672	-452.1616	138	14	14	15162	10	51	53
D-E	-68.0581	-33.8961	-341.081	-443.0352	138	13	14	15047	10	51	52
D-F	-67.457	62.1945	-319.816	-325.0784	120	22	9	13232	2	60	32
D-H	-39.9317	-24.158	-89.611	-153.7007	46	11	0	3878	3	31	24
E-F	-24.5533	-20.3444	-71.09	-115.9878	43	3	0	3299	1	29	25
E-H	-74.3938	62.2316	-317.08	-329.2423	120	24	9	13109	2	60	32
G-H	-39.5697	-24.172	-89.8695	-153.6112	46	11	0	3863	3	31	24

Interface residues

• A-B: ARG226A, ARG226B, ARG97A, ARG97B, ASN227A, ASN227B, ASN82A, ASN82B, ASP228A, ASP228B, ASP230A, ASP230B, ASP371A, ASP371B, ASP52A, ASP52B, ASP55A, ASP55B, ASP81A, ASP81B, GLN252A, GLN252B, GLN254A, GLN254B, GLN58A, GLN58B, GLU255A, GLU255B, GLU78A, GLU78B, GLU85A, GLU85B, GLU91A, GLU91B, GLY231A, GLY231B, GLY59A, GLY59B, GLY93A, GLY93B, HIS45A, HIS45B, HIS54A, HIS54B, ILE63A, ILE63B, ILE96A, ILE96B, LEU232A, LEU372A, LEU372B, LEU46A, LEU46B, LEU48A, LEU48B, LEU53A, LEU53B, LEU56A, LEU56B, LEU60A, LEU60B, LEU61A, LEU61B, LEU79A, LEU79B, LYS22A, LYS22B, LYS251A, LYS251B, LYS258A, LYS258B, LYS259A, LYS259B, LYS57B, LYS92A, LYS92B, MET87A, MET87B, PHE229A, PHE229B, PHE43A, PHE43B, PHE83A, PHE83B, PHE95A, PHE95B, PRO225A, PRO225B, PRO47A, PRO47B, PRO84A, PRO84B, SER249A, SER249B, SER373A, SER373B, SER50A, SER50B, SER62A, SER62B, SER94A, SER94B, THR80A, THR80B, THR86A, THR86B, TRP248A, TRP248B, TRP374A, TRP374B, TYR49A, TYR49B, TYR88A, TYR88B, TYR89A, TYR89B, TYR90A, TYR90B, VAL51A, VAL51B
• A-D: ALA206D, ALA261A, ARG205D, ARG236A, ASN199D, ASN318A, ASP202D, ASP214A, ASP228D, ASP230D, ASP240A, ASP260A, ASP263A, ASP291A, GLN234A, GLN234D, GLU218A, GLY216A, GLY231D, HIS204D, HIS319A, ILE220A, ILE243A, ILE262A, ILE264A, LEU217A, LEU232A, LEU235A, LEU237A, LEU237D, LYS201D, LYS208D, LYS238A, LYS238D, LYS290A, MET219A, PRO225D, PRO242A, SER244A, SER289A, THR211A, THR239A, TRP200D, TYR233A, TYR233D, TYR241A
• A-F: ALA109A, ALA109F, ALA281A, ALA281F, ALA282A, ALA282F, ALA284A, ALA284F, ALA285A, ALA285F, ALA288A, ALA288F, ARG123A, ARG123F, ARG350A, ARG350F, ASN316A, ASN316F, ASN318A, ASN318F, ASN68A, ASN68F, ASN76A, ASN76F, ASP113A, ASP113F, ASP118A, ASP118F, ASP260A, ASP260F, ASP71A, ASP71F, CYS108A, CYS108F, CYS312A, CYS312F, GLN252A, GLN252F, GLN253A, GLN253F, GLN254A, GLN254F, GLU255A, GLU255F, GLU286A, GLU286F, GLU78A, GLU78F, GLU85A, GLU85F, GLY121A, GLY121F, GLY122A, GLY122F, HIS105A, HIS105F, ILE114A, ILE114F, ILE257A, ILE257F, ILE272A, ILE272F, ILE75A, ILE75F, LEU112A, LEU112F, LEU120A, LEU120F, LEU310A, LEU310F, LEU314A, LEU314F, LEU72A, LEU72F, LYS125A, LYS125F, LYS251A, LYS251F, LYS258A, LYS258F, LYS259A, LYS259F, LYS279A, LYS279F, LYS280A, LYS280F, LYS290A, LYS290F, LYS74A, LYS74F, LYS77A, LYS77F, MET1A, MET1F, MET256A, MET256F, MET73A, MET73F, PHE119A, PHE119F, PHE250A, PHE250F, PHE265A, PHE265F, PHE70A, PHE70F, PRO69A, PRO69F, SER115A, SER115F, SER117A, SER117F, SER249A, SER249F, SER277A, SER277F, SER289A, SER289F, SER313A, SER313F, THR276A, THR276F, THR315A, THR315F, THR80A, THR80F, TYR111A, TYR111F, TYR283A, TYR283F, VAL124A, VAL124F, VAL247A, VAL247F, VAL287A, VAL287F
• A-G: ALA206A, ALA261G, ARG205A, ARG236G, ASN199A, ASN318G, ASP202A, ASP214G, ASP228A, ASP230A, ASP240G, ASP260G, ASP263G, ASP291G, GLN234A, GLN234G, GLU218G, GLY216G, GLY231A, HIS204A, HIS319G, ILE220G, ILE243G, ILE262G, ILE264G, LEU217G, LEU232G, LEU235G, LEU237A, LEU237G, LYS201A, LYS208A, LYS238A, LYS238G, LYS290G, MET219G, PRO225A, PRO242G, SER244G, SER289G, THR211G, THR239G, TRP200A, TYR233A, TYR233G, TYR241G
• B-C: ALA261B, ARG205C, ARG236B, ASN199C, ASN318B, ASP202C, ASP214B, ASP228C, ASP230C, ASP240B, ASP260B, ASP263B, ASP291B, GLN234C, GLU218B, GLY216B, GLY231C, HIS204C, HIS319B, ILE220B, ILE243B, ILE262B, ILE264B, LEU217B, LEU232B, LEU235B, LEU237B, LEU237C, LYS201C, LYS208C, LYS238B, LYS238C, LYS290B, MET219B, PRO225C, PRO242B, SER289B, THR211B, THR239B, TRP200C, TYR233B, TYR233C, TYR241B
• B-F: ALA261F, ARG205B, ARG226B, ARG236F, ASN199B, ASN318F, ASP202B, ASP214F, ASP228B, ASP230B, ASP240F, ASP260F, ASP263F, ASP291F, GLN234B, GLU218F, GLY216F, GLY231B, HIS204B, HIS319F, ILE220F, ILE243F, ILE262F, ILE264F, LEU217F, LEU232F, LEU235F, LEU237B, LEU237F, LYS201B, LYS208B, LYS238B, LYS238F, LYS290F, MET219F, PRO225B, PRO242F, SER289F, THR211F, THR239F, TRP200B, TYR233B, TYR233F, TYR241F
• B-G: ALA109B, ALA109G, ALA281B, ALA281G, ALA282B, ALA282G, ALA284B, ALA284G, ALA285B, ALA285G, ALA288B, ALA288G, ARG123B, ARG123G, ARG236B, ARG236G, ARG350B, ARG350G, ASN316B, ASN316G, ASN318B, ASN318G, ASN68B, ASN68G, ASN76B, ASN76G, ASP113B, ASP113G, ASP118B, ASP118G, ASP260B, ASP260G, ASP71B, ASP71G, CYS108B, CYS108G, CYS312B, CYS312G, GLN252B, GLN252G, GLN253B, GLN253G, GLN254B, GLN254G, GLU255B, GLU255G, GLU286B, GLU286G, GLU78B, GLU78G, GLU85B, GLU85G, GLY121B, GLY121G, GLY122B, GLY122G, HIS105B, HIS105G, ILE114B, ILE114G, ILE257B, ILE257G, ILE272B, ILE272G, ILE75B, ILE75G, LEU112B, LEU112G, LEU120B, LEU120G, LEU310B, LEU310G, LEU314B, LEU314G, LEU72B, LEU72G, LYS125B, LYS125G, LYS251B, LYS251G, LYS258B, LYS258G, LYS259B, LYS259G, LYS279B, LYS279G, LYS280B, LYS280G, LYS290B, LYS290G, LYS74B, LYS74G, LYS77B, LYS77G, MET1B, MET1G, MET256B, MET256G, MET73B, MET73G, PHE119B, PHE119G, PHE250B, PHE250G, PHE265B, PHE265G, PHE70B, PHE70G, PRO69B, PRO69G, SER115B, SER115G, SER117B, SER117G, SER249B, SER249G, SER277B, SER277G, SER289B, SER289G, SER313B, SER313G, THR276B, THR276G, THR315B, THR315G, THR80B, THR80G, TYR111B, TYR111G, TYR283B, TYR283G, VAL124B, VAL124G, VAL247B, VAL247G, VAL287B, VAL287G
• C-E: ALA261C, ARG205E, ARG236C, ASN199E, ASN318C, ASP202E, ASP214C, ASP228E, ASP230E, ASP240C, ASP260C, ASP263C, ASP291C, GLN234E, GLU218C, GLY216C, GLY231E, HIS204E, HIS319C, ILE220C, ILE243C, ILE262C, ILE264C, LEU217C, LEU232C, LEU235C, LEU237C, LEU237E, LYS201E, LYS208E, LYS238C, LYS238E, LYS290C, MET219C, PRO225E, PRO242C, SER289C, THR211C, THR239C, TRP200E, TYR233C, TYR233E, TYR241C
• C-G: ARG226C, ARG226G, ARG97C, ARG97G, ASN227C, ASN227G, ASN82C, ASN82G, ASP228C, ASP228G, ASP230C, ASP230G, ASP371C, ASP371G, ASP52C, ASP52G, ASP55C, ASP55G, ASP81C, ASP81G, GLN252C, GLN252G, GLN254C, GLN254G, GLN58C, GLN58G, GLU255C, GLU255G, GLU78C, GLU78G, GLU85C, GLU85G, GLU91C, GLU91G, GLY231C, GLY231G, GLY59C, GLY59G, GLY93C, GLY93G, HIS45C, HIS45G, HIS54C, HIS54G, ILE63C, ILE63G, ILE96C, ILE96G, LEU232G, LEU372C, LEU372G, LEU46C, LEU46G, LEU48C, LEU48G, LEU53C, LEU53G, LEU56C, LEU56G, LEU60C, LEU60G, LEU61C, LEU61G, LEU79C, LEU79G, LYS22C, LYS22G, LYS251C, LYS251G, LYS258C, LYS258G, LYS259C, LYS259G, LYS57C, LYS92C, LYS92G, MET87C, MET87G, PHE229C, PHE229G, PHE43C, PHE43G, PHE83C, PHE83G, PHE95C, PHE95G, PRO225C, PRO225G, PRO47C, PRO47G, PRO84C, PRO84G, SER249C, SER249G, SER373C, SER373G, SER50C, SER50G, SER62C, SER62G, SER94C, SER94G, THR80C, THR80G, THR86C, THR86G, TRP248C, TRP248G, TRP374C, TRP374G, TYR49C, TYR49G, TYR88C, TYR88G, TYR89C, TYR89G, TYR90C, TYR90G, VAL51C, VAL51G
• C-H: ALA109C, ALA109H, ALA281C, ALA281H, ALA282C, ALA282H, ALA284C, ALA284H, ALA285C, ALA285H, ALA288C, ALA288H, ARG123C, ARG123H, ARG236C, ARG236H, ARG350C, ARG350H, ASN316C, ASN316H, ASN318C, ASN318H, ASN68C, ASN68H, ASN76C, ASN76H, ASP113C, ASP113H, ASP118C, ASP118H, ASP260C, ASP260H, ASP71C, ASP71H, CYS108C, CYS108H, CYS312C, CYS312H, GLN252C, GLN252H, GLN253C, GLN253H, GLN254C, GLN254H, GLU255C, GLU255H, GLU286C, GLU286H, GLU78C, GLU78H, GLU85C, GLU85H, GLY121C, GLY121H, GLY122C, GLY122H, HIS105C, HIS105H, ILE114C, ILE114H, ILE257C, ILE257H, ILE272C, ILE272H, ILE75C, ILE75H, LEU112C, LEU112H, LEU120C, LEU120H, LEU310C, LEU310H, LEU314C, LEU314H, LEU72C, LEU72H, LYS125C, LYS125H, LYS251C, LYS251H, LYS258C, LYS258H, LYS259C, LYS259H, LYS279C, LYS279H, LYS280C, LYS280H, LYS290C, LYS290H, LYS74C, LYS74H, LYS77C, LYS77H, MET1C, MET1H, MET256C, MET256H, MET73C, MET73H, PHE119C, PHE119H, PHE250C, PHE250H, PHE265C, PHE265H, PHE70C, PHE70H, PRO69C, PRO69H, SER115C, SER115H, SER117C, SER117H, SER249C, SER249H, SER277C, SER277H, SER289C, SER289H, SER313C, SER313H, THR276C, THR276H, THR315C, THR315H, THR80C, THR80H, TYR111C, TYR111H, TYR283C, TYR283H, VAL124C, VAL124H, VAL247C, VAL247H, VAL287C, VAL287H
• D-E: ALA109D, ALA109E, ALA281D, ALA281E, ALA282D, ALA282E, ALA284D, ALA284E, ALA285D, ALA285E, ALA288D, ALA288E, ARG123D, ARG123E, ARG236D, ARG236E, ARG350D, ARG350E, ASN316D, ASN316E, ASN318D, ASN318E, ASN68D, ASN68E, ASN76D, ASN76E, ASP113D, ASP113E, ASP118D, ASP118E, ASP260D, ASP260E, ASP71D, ASP71E, CYS108D, CYS108E, CYS312D, CYS312E, GLN252D, GLN252E, GLN253D, GLN253E, GLN254D, GLN254E, GLU255D, GLU255E, GLU286D, GLU286E, GLU78D, GLU78E, GLU85D, GLU85E, GLY121D, GLY121E, GLY122D, GLY122E, HIS105D, HIS105E, ILE114D, ILE114E, ILE257D, ILE257E, ILE272D, ILE272E, ILE75D, ILE75E, LEU112D, LEU112E, LEU120D, LEU120E, LEU310D, LEU310E, LEU314D, LEU314E, LEU72D, LEU72E, LYS125D, LYS125E, LYS251D, LYS251E, LYS258D, LYS258E, LYS259D, LYS259E, LYS279D, LYS279E, LYS280D, LYS280E, LYS290D, LYS290E, LYS74D, LYS74E, LYS77D, LYS77E, MET1D, MET1E, MET256D, MET256E, MET73D, MET73E, PHE119D, PHE119E, PHE250D, PHE250E, PHE265D, PHE265E, PHE70D, PHE70E, PRO69D, PRO69E, SER115D, SER115E, SER117D, SER117E, SER249D, SER249E, SER277D, SER277E, SER289D, SER289E, SER313D, SER313E, THR276D, THR276E, THR315D, THR315E, THR80D, THR80E, TYR111D, TYR111E, TYR283D, TYR283E, VAL124D, VAL124E, VAL247D, VAL247E, VAL287D, VAL287E
• D-F: ARG226D, ARG226F, ARG97D, ARG97F, ASN227D, ASN227F, ASN82D, ASN82F, ASP228D, ASP228F, ASP230D, ASP230F, ASP371D, ASP371F, ASP52D, ASP52F, ASP55D, ASP55F, ASP81D, ASP81F, GLN252D, GLN252F, GLN254D, GLN254F, GLN58D, GLN58F, GLU255D, GLU255F, GLU78D, GLU78F, GLU85D, GLU85F, GLU91D, GLU91F, GLY231D, GLY231F, GLY59D, GLY59F, GLY93D, GLY93F, HIS45D, HIS45F, HIS54D, HIS54F, ILE63D, ILE63F, ILE96D, ILE96F, LEU232D, LEU372D, LEU372F, LEU46D, LEU46F, LEU48D, LEU48F, LEU53D, LEU53F, LEU56D, LEU56F, LEU60D, LEU60F, LEU61D, LEU61F, LEU79D, LEU79F, LYS22D, LYS22F, LYS251D, LYS251F, LYS258D, LYS258F, LYS259D, LYS259F, LYS57F, LYS92D, LYS92F, MET87D, MET87F, PHE229D, PHE229F, PHE43D, PHE43F, PHE83D, PHE83F, PHE95D, PHE95F, PRO225D, PRO225F, PRO47D, PRO47F, PRO84D, PRO84F, SER249D, SER249F, SER373D, SER373F, SER50D, SER50F, SER62D, SER62F, SER94D, SER94F, THR80D, THR80F, THR86D, THR86F, TRP248D, TRP248F, TRP374D, TRP374F, TYR49D, TYR49F, TYR88D, TYR88F, TYR89D, TYR89F, TYR90D, TYR90F, VAL51D, VAL51F
• D-H: ALA206H, ALA261D, ARG205H, ARG236D, ASN199H, ASN318D, ASP202H, ASP214D, ASP228H, ASP230H, ASP240D, ASP260D, ASP263D, ASP291D, GLN234D, GLN234H, GLU218D, GLY216D, GLY231H, HIS204H, HIS319D, ILE220D, ILE243D, ILE262D, ILE264D, LEU217D, LEU232D, LEU235D, LEU237D, LEU237H, LYS201H, LYS208H, LYS238D, LYS238H, LYS290D, MET219D, PRO225H, PRO242D, SER244D, SER289D, THR211D, THR239D, TRP200H, TYR233D, TYR233H, TYR241D
• E-F: ALA261E, ARG205F, ARG236E, ASN199F, ASN318E, ASP202F, ASP214E, ASP228F, ASP230F, ASP240E, ASP260E, ASP263E, ASP291E, GLN234F, GLU218E, GLY216E, GLY231F, HIS204F, HIS319E, ILE220E, ILE243E, ILE262E, ILE264E, LEU217E, LEU232E, LEU235E, LEU237E, LEU237F, LYS201F, LYS208F, LYS238E, LYS238F, LYS290E, MET219E, PRO225F, PRO242E, SER289E, THR211E, THR239E, TRP200F, TYR233E, TYR233F, TYR241E
• E-H: ARG226E, ARG226H, ARG97E, ARG97H, ASN227E, ASN227H, ASN82E, ASN82H, ASP228E, ASP228H, ASP230E, ASP230H, ASP371E, ASP371H, ASP52E, ASP52H, ASP55E, ASP55H, ASP81E, ASP81H, GLN252E, GLN252H, GLN254E, GLN254H, GLN58E, GLN58H, GLU255E, GLU255H, GLU78E, GLU78H, GLU85E, GLU85H, GLU91E, GLU91H, GLY231E, GLY231H, GLY59E, GLY59H, GLY93E, GLY93H, HIS45E, HIS45H, HIS54E, HIS54H, ILE63E, ILE63H, ILE96E, ILE96H, LEU232H, LEU372E, LEU372H, LEU46E, LEU46H, LEU48E, LEU48H, LEU53E, LEU53H, LEU56E, LEU56H, LEU60E, LEU60H, LEU61E, LEU61H, LEU79E, LEU79H, LYS22E, LYS22H, LYS251E, LYS251H, LYS258E, LYS258H, LYS259E, LYS259H, LYS57E, LYS92E, LYS92H, MET87E, MET87H, PHE229E, PHE229H, PHE43E, PHE43H, PHE83E, PHE83H, PHE95E, PHE95H, PRO225E, PRO225H, PRO47E, PRO47H, PRO84E, PRO84H, SER249E, SER249H, SER373E, SER373H, SER50E, SER50H, SER62E, SER62H, SER94E, SER94H, THR80E, THR80H, THR86E, THR86H, TRP248E, TRP248H, TRP374E, TRP374H, TYR49E, TYR49H, TYR88E, TYR88H, TYR89E, TYR89H, TYR90E, TYR90H, VAL51E, VAL51H
• G-H: ALA206G, ALA261H, ARG205G, ARG236H, ASN199G, ASN318H, ASP202G, ASP214H, ASP228G, ASP230G, ASP240H, ASP260H, ASP263H, ASP291H, GLN234G, GLN234H, GLU218H, GLY216H, GLY231G, HIS204G, HIS319H, ILE220H, ILE243H, ILE262H, ILE264H, LEU217H, LEU232H, LEU235H, LEU237G, LEU237H, LYS201G, LYS208G, LYS238G, LYS238H, LYS290H, MET219H, PRO225G, PRO242H, SER244H, SER289H, THR211H, THR239H, TRP200G, TYR233G, TYR233H, TYR241H