3NO1

crystal structure of mandelate racemase/muconate lactonizing enzyme from a marine actinobacterium in complex with magnesium

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 56
  • Norm. En. per Res.: -3.4041
• 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	-45.5979	-21.6887	-273.837	-341.1236	113	13	6	11504	2	33	30
A-D	-25.1244	-58.4399	-107.065	-190.6293	56	5	1	3784	8	24	25
A-E	-38.8448	17.1785	-240.05	-261.7162	126	14	0	9147	7	72	69
A-F	-14.539	-58.7832	-107.837	-181.1592	56	3	1	3928	7	24	26
B-C	-14.7545	-57.7414	-107.628	-180.124	57	3	1	3924	8	24	25
B-D	-30.0093	34.8964	-233.827	-228.9399	128	7	0	8698	5	72	65
B-E	-22.3105	-53.0652	-105.59	-180.9657	57	5	1	3846	7	24	25
C-D	-65.3604	-20.1629	-279.139	-364.6622	115	10	6	11510	2	32	30
C-E	-12.0056	-56.1464	-110.759	-178.911	54	1	1	3950	7	24	24
C-F	-27.9496	26.5853	-233.811	-235.1753	123	7	0	8689	4	74	69
D-F	-6.7357	-53.0477	-110.208	-169.9914	56	3	1	3959	7	24	25
E-F	-32.9877	-17.0282	-257.452	-307.4679	117	12	6	11456	1	32	30

Interface residues

• A-B: ALA136A, ALA136B, ALA273A, ALA273B, ALA300A, ALA300B, ALA305A, ALA305B, ALA306A, ALA306B, ALA308A, ALA308B, ALA329A, ALA329B, ALA94A, ALA94B, ALA96A, ALA96B, ARG149A, ARG149B, ARG277A, ARG277B, ARG303A, ARG303B, ARG99A, ARG99B, ASN150A, ASN150B, ASP102A, ASP102B, ASP278A, ASP278B, ASP312A, ASP312B, ASP93A, ASP93B, CYS276A, CYS276B, GLN331A, GLN331B, GLU151A, GLU151B, GLU281A, GLU281B, GLU98A, GLU98B, GLY134A, GLY134B, GLY146A, GLY146B, GLY147A, GLY147B, GLY275A, GLY275B, HIS333A, HIS333B, ILE307A, ILE307B, ILE97A, ILE97B, LEU100A, LEU100B, LEU137A, LEU137B, LEU144A, LEU144B, LEU20A, LEU20B, LEU302A, LEU302B, LYS138A, LYS138B, LYS143A, LYS143B, PRO140A, PRO140B, PRO332A, PRO332B, SER103A, SER103B, SER272A, SER272B, SER274A, SER274B, SER310A, SER310B, SER330A, SER330B, THR299A, THR299B, THR304A, THR304B, THR309A, THR309B, TRP101A, TRP101B, TRP130A, TRP130B, TRP142A, TRP142B, TRP145A, TRP145B, TRP301A, TRP301B, TYR105A, TYR105B, TYR148A, TYR148B, TYR311A, TYR311B, VAL133A, VAL133B, VAL313B
• A-D: ALA223D, ALA233A, ALA284A, ALA308A, ARG230A, ARG230D, ARG238A, ARG251D, ARG254A, ARG254D, ARG257A, ARG257D, ASN236A, ASN248D, ASP249D, ASP255A, ASP255D, ASP286A, ASP312A, GLN259A, GLN259D, GLN314A, GLU245D, GLU281A, GLY260A, GLY260D, GLY283A, HIS247D, HIS333A, ILE285A, LEU279A, LYS221D, PRO222D, PRO263A, PRO332A, SER229A, SER252D, SER261A, SER310A, THR282A, THR282D, THR309A, TRP246D, TYR148A, TYR220D, TYR258A, TYR258D, TYR311A, VAL224D, VAL226D, VAL244D, VAL256A, VAL256D, VAL262A, VAL264A, VAL313A
• A-E: ALA216E, ALA273A, ALA273E, ARG113A, ARG113E, ARG115A, ARG115E, ARG116A, ARG116E, ARG251A, ARG251E, ARG254A, ARG254E, ARG277A, ARG277E, ARG303A, ARG303E, ARG344A, ARG344E, ARG79E, ASN217A, ASN217E, ASN248A, ASN248E, ASP102A, ASP102E, ASP110A, ASP110E, ASP114A, ASP114E, ASP215E, ASP249A, ASP249E, ASP278A, ASP278E, ASP69A, ASP69E, ASP76A, ASP76E, GLN218A, GLN218E, GLN268A, GLN268E, GLU242A, GLU242E, GLU245A, GLU245E, GLU270A, GLU270E, GLU281A, GLU281E, GLU319A, GLU319E, GLU70A, GLU70E, GLU72A, GLU72E, GLY219A, GLY219E, GLY275A, GLY275E, GLY296A, GLY296E, HIS247A, HIS247E, HIS318A, HIS318E, HIS71A, HIS71E, ILE111A, ILE111E, LEU112A, LEU112E, LEU117A, LEU117E, LEU119A, LEU119E, LEU122A, LEU122E, LEU279A, LEU279E, LYS106A, LYS106E, LYS186A, LYS186E, LYS221A, LYS221E, LYS250A, LYS250E, PHE109A, PHE109E, PHE271A, PHE271E, PHE290A, PHE290E, SER252A, SER252E, SER272A, SER272E, SER274A, SER274E, SER295A, SER295E, THR108A, THR108E, THR269A, THR269E, THR282A, THR282E, THR73A, THR73E, TRP101A, TRP101E, TRP246A, TRP246E, TRP294A, TRP294E, TYR105A, TYR105E, TYR220A, TYR220E, TYR311A, TYR311E, VAL107A, VAL107E, VAL244A
• A-F: ALA223A, ALA233F, ALA284F, ALA308F, ARG230A, ARG230F, ARG238F, ARG251A, ARG254A, ARG254F, ARG257A, ARG257F, ARG277F, ASN248A, ASP249A, ASP255A, ASP255F, ASP286F, ASP312F, GLN259A, GLN259F, GLN314F, GLU245A, GLU281F, GLY260A, GLY260F, GLY283F, HIS247A, HIS333F, ILE237F, ILE285F, LEU279F, LYS221A, PRO222A, PRO263F, PRO332F, SER229F, SER252A, SER261F, SER310F, THR282A, THR282F, THR309F, TRP246A, TYR220A, TYR258A, TYR258F, TYR311F, VAL224A, VAL226A, VAL244A, VAL256A, VAL256F, VAL262F, VAL264F, VAL313F
• B-C: ALA223B, ALA233C, ALA284C, ALA308C, ARG230B, ARG230C, ARG238C, ARG251B, ARG254B, ARG254C, ARG257B, ARG257C, ARG277C, ASN248B, ASP249B, ASP255B, ASP255C, ASP286C, ASP312C, GLN259B, GLN259C, GLN314C, GLU245B, GLU281C, GLY260B, GLY260C, GLY283C, HIS247B, HIS333C, ILE237C, ILE285C, LEU279C, LYS221B, PRO222B, PRO263C, PRO332C, SER229C, SER252B, SER261C, SER310C, THR282B, THR282C, THR309C, TRP246B, TYR148C, TYR220B, TYR258B, TYR258C, TYR311C, VAL224B, VAL226B, VAL244B, VAL256B, VAL256C, VAL262C, VAL264C, VAL313C
• B-D: ALA216B, ALA216D, ALA273B, ALA273D, ARG113B, ARG113D, ARG115B, ARG115D, ARG116B, ARG116D, ARG251B, ARG251D, ARG254B, ARG254D, ARG277B, ARG277D, ARG303B, ARG303D, ARG344B, ARG344D, ARG79B, ASN217B, ASN217D, ASN248B, ASN248D, ASP102B, ASP102D, ASP110B, ASP110D, ASP114B, ASP114D, ASP215B, ASP215D, ASP249B, ASP249D, ASP278B, ASP278D, ASP69B, ASP69D, ASP76B, ASP76D, GLN218B, GLN218D, GLN268B, GLN268D, GLU242B, GLU242D, GLU245B, GLU245D, GLU270B, GLU270D, GLU281B, GLU281D, GLU70B, GLU70D, GLU72B, GLU72D, GLY219B, GLY219D, GLY275B, GLY275D, GLY296B, GLY296D, HIS247B, HIS247D, HIS318B, HIS318D, HIS71B, HIS71D, ILE111B, ILE111D, LEU112B, LEU112D, LEU117B, LEU117D, LEU119B, LEU119D, LEU122B, LEU122D, LEU279B, LEU279D, LYS106B, LYS106D, LYS186B, LYS186D, LYS221B, LYS221D, LYS250B, LYS250D, PHE109B, PHE109D, PHE271B, PHE271D, PHE290B, PHE290D, SER252B, SER252D, SER272B, SER272D, SER274B, SER274D, SER295B, SER295D, THR108B, THR108D, THR269B, THR269D, THR282B, THR282D, THR73B, THR73D, TRP101B, TRP101D, TRP246B, TRP246D, TRP294B, TRP294D, TYR105B, TYR105D, TYR160B, TYR220B, TYR220D, TYR311B, TYR311D, VAL107B, VAL107D, VAL244B, VAL244D
• B-E: ALA223E, ALA233B, ALA284B, ALA308B, ARG230E, ARG238B, ARG251E, ARG254B, ARG254E, ARG257B, ARG257E, ASN236B, ASN248E, ASP249E, ASP255B, ASP255E, ASP286B, ASP312B, GLN259B, GLN259E, GLN314B, GLU245E, GLU281B, GLY260B, GLY260E, GLY283B, HIS247E, HIS333B, ILE285B, ILE307B, LEU279B, LYS221E, PRO222E, PRO263B, PRO332B, SER229B, SER252E, SER261B, SER310B, THR282B, THR282E, THR309B, TRP246E, TYR148B, TYR220E, TYR258B, TYR258E, TYR311B, VAL224E, VAL226E, VAL244E, VAL256B, VAL256E, VAL262B, VAL264B, VAL287B, VAL313B
• C-D: ALA136C, ALA136D, ALA273C, ALA273D, ALA300C, ALA300D, ALA305C, ALA305D, ALA306C, ALA306D, ALA308C, ALA308D, ALA329C, ALA329D, ALA94C, ALA94D, ALA96C, ALA96D, ARG149C, ARG149D, ARG277C, ARG277D, ARG303C, ARG303D, ARG99C, ARG99D, ASN150C, ASN150D, ASP102C, ASP102D, ASP278C, ASP278D, ASP312C, ASP312D, ASP367D, ASP93C, ASP93D, CYS276C, CYS276D, GLN331C, GLN331D, GLU151C, GLU151D, GLU281C, GLU281D, GLU98C, GLU98D, GLY134C, GLY134D, GLY146C, GLY146D, GLY147C, GLY147D, GLY19C, GLY275C, GLY275D, HIS333C, HIS333D, ILE307C, ILE307D, ILE97C, ILE97D, LEU100C, LEU100D, LEU137C, LEU137D, LEU144C, LEU144D, LEU20C, LEU20D, LEU302C, LEU302D, LYS138C, LYS138D, LYS143C, LYS143D, PRO140C, PRO140D, PRO332C, PRO332D, SER103C, SER103D, SER272C, SER272D, SER274C, SER274D, SER310C, SER310D, SER330C, SER330D, THR299C, THR299D, THR304C, THR304D, THR309C, THR309D, TRP101C, TRP101D, TRP130C, TRP130D, TRP142C, TRP142D, TRP145C, TRP145D, TRP301D, TYR105C, TYR105D, TYR148C, TYR148D, TYR311C, TYR311D, VAL133C, VAL133D, VAL313C, VAL313D
• C-E: ALA223C, ALA233E, ALA284E, ALA308E, ARG230C, ARG230E, ARG238E, ARG251C, ARG254C, ARG254E, ARG257C, ARG257E, ASN248C, ASP249C, ASP255C, ASP255E, ASP286E, ASP312E, GLN259C, GLN259E, GLN314E, GLU245C, GLU281E, GLY260C, GLY260E, GLY283E, HIS247C, HIS333E, ILE285E, LYS221C, PRO222C, PRO263E, PRO332E, SER229E, SER252C, SER261E, SER310E, THR282C, THR282E, THR309E, TRP246C, TYR148E, TYR220C, TYR258C, TYR258E, TYR311E, VAL224C, VAL226C, VAL244C, VAL256C, VAL256E, VAL262E, VAL264E, VAL313E
• C-F: ALA216C, ALA216F, ALA273C, ALA273F, ARG113C, ARG113F, ARG115C, ARG115F, ARG116C, ARG116F, ARG251C, ARG251F, ARG254C, ARG277C, ARG277F, ARG303C, ARG303F, ARG344C, ARG344F, ARG79C, ASN217C, ASN217F, ASN248C, ASN248F, ASP102C, ASP102F, ASP110C, ASP110F, ASP114C, ASP114F, ASP215F, ASP249C, ASP249F, ASP278C, ASP278F, ASP69C, ASP69F, ASP76C, ASP76F, GLN218C, GLN218F, GLN268C, GLN268F, GLU242C, GLU242F, GLU245C, GLU245F, GLU270C, GLU270F, GLU281C, GLU281F, GLU70C, GLU70F, GLU72C, GLU72F, GLY219C, GLY219F, GLY275C, GLY275F, GLY296C, GLY296F, HIS247C, HIS247F, HIS318C, HIS318F, HIS71C, HIS71F, ILE111C, ILE111F, LEU112C, LEU112F, LEU117C, LEU117F, LEU119C, LEU119F, LEU122C, LEU122F, LEU279C, LEU279F, LYS106C, LYS106F, LYS186C, LYS186F, LYS221C, LYS221F, LYS250C, LYS250F, PHE109C, PHE109F, PHE271C, PHE271F, PHE290C, PHE290F, SER252C, SER252F, SER272C, SER272F, SER274C, SER274F, SER295C, SER295F, THR108C, THR108F, THR269C, THR269F, THR282C, THR282F, THR73C, THR73F, TRP101C, TRP101F, TRP246C, TRP246F, TRP294C, TRP294F, TYR105C, TYR105F, TYR220F, TYR311C, TYR311F, VAL107C, VAL107F, VAL244F
• D-F: ALA223F, ALA233D, ALA284D, ALA308D, ARG230D, ARG230F, ARG238D, ARG251F, ARG254D, ARG254F, ARG257D, ARG257F, ASN248F, ASP249F, ASP255D, ASP255F, ASP286D, ASP312D, GLN259D, GLN259F, GLN314D, GLU245F, GLU281D, GLY260D, GLY260F, GLY283D, HIS247F, HIS333D, ILE285D, ILE307D, LEU279D, LYS221F, PRO222F, PRO263D, PRO332D, SER229D, SER252F, SER261D, SER310D, THR282D, THR282F, THR309D, TRP246F, TYR148D, TYR220F, TYR258D, TYR258F, TYR311D, VAL224F, VAL226F, VAL244F, VAL256D, VAL256F, VAL262D, VAL264D, VAL313D
• E-F: ALA136E, ALA136F, ALA273E, ALA273F, ALA300E, ALA300F, ALA305E, ALA305F, ALA306E, ALA306F, ALA308E, ALA308F, ALA329E, ALA329F, ALA94E, ALA94F, ALA96E, ALA96F, ARG149E, ARG149F, ARG277E, ARG277F, ARG303E, ARG303F, ARG99E, ARG99F, ASN150E, ASN150F, ASP102E, ASP102F, ASP278E, ASP278F, ASP312E, ASP312F, ASP367E, ASP367F, ASP93E, ASP93F, CYS276E, CYS276F, GLN331E, GLN331F, GLU151E, GLU151F, GLU281E, GLU281F, GLU98E, GLU98F, GLY134E, GLY134F, GLY146E, GLY146F, GLY147E, GLY147F, GLY19E, GLY19F, GLY275E, GLY275F, HIS333E, HIS333F, ILE307E, ILE307F, ILE97E, ILE97F, LEU100E, LEU100F, LEU137E, LEU137F, LEU144E, LEU144F, LEU20E, LEU20F, LEU302E, LEU302F, LYS138E, LYS138F, LYS143E, LYS143F, PRO140E, PRO140F, PRO332E, PRO332F, SER103E, SER103F, SER272E, SER272F, SER274E, SER274F, SER310E, SER310F, SER330E, SER330F, THR299E, THR299F, THR304E, THR304F, THR309E, THR309F, TRP101E, TRP101F, TRP130E, TRP130F, TRP142E, TRP142F, TRP145E, TRP145F, TRP301E, TRP301F, TYR105E, TYR105F, TYR148E, TYR148F, TYR311E, TYR311F, VAL133E, VAL133F, VAL313E