3HDS

crystal structure of 4-methylmuconolactone methylisomerase in complex with mes

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 157
  • Norm. En. per Res.: -5.2068
• 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	0.0	0.0	-0.5637	-0.5637	5	0	0	107	0	3	1
A-C	0.0	0.0	-0.3501	-0.3501	10	0	0	113	0	1	1
A-D	-193.6883	1.5439	-567.339	-759.4834	154	31	36	24526	8	56	44
A-E	0.0	0.0	-23.3265	-23.3265	16	0	2	811	0	0	0
B-C	-183.0891	-40.5791	-593.798	-817.4662	157	33	37	25498	12	57	45
B-D	-18.2227	2.9192	-41.9154	-57.2189	28	1	0	1464	1	14	11
B-F	0.0	0.0	-15.9462	-15.9462	16	5	2	784	0	0	0
C-D	0.0	0.0	-8.7038	-8.7038	14	0	0	436	0	3	3
C-F	-26.6518	0.0	-121.216	-147.8678	33	6	3	3504	0	0	0
D-E	-29.0947	0.0	-126.796	-155.8907	34	5	3	3541	0	0	0

Interface residues

• A-B: ASP57A, GLY59A, LEU56A, LYS92B, VAL58A
• A-C: ASP57A, HIS52C, LEU56A, PRO54A, PRO54C, THR49C, THR51C, TYR55A, TYR55C, VAL53C
• A-D: ALA45A, ALA45D, ALA63A, ALA63D, ARG0A, ARG20A, ARG20D, ARG3A, ARG3D, ARG42A, ARG42D, ARG60A, ARG60D, ARG84A, ARG84D, ASN47A, ASN47D, ASP50A, ASP50D, ASP57A, ASP57D, ASP62A, ASP62D, CYS23A, CYS23D, CYS67D, GLN28A, GLN28D, GLN97A, GLN97D, GLU-2A, GLU-5A, GLU104A, GLU104D, GLU105A, GLU105D, GLU22A, GLU22D, GLU40A, GLU40D, GLU66A, GLU66D, GLU89A, GLU89D, GLY-1A, GLY46A, GLY46D, GLY59A, GLY59D, GLY65A, GLY65D, GLY91A, GLY91D, GLY96A, GLY96D, HIS26A, HIS26D, HIS37D, HIS52A, HIS52D, HIS90A, ILE2A, ILE2D, ILE4A, ILE4D, ILE61A, ILE61D, ILE64A, ILE64D, ILE95A, ILE95D, LEU106A, LEU106D, LEU43A, LEU43D, LEU56A, LEU56D, LEU5A, LEU5D, LEU7A, LEU7D, LEU8A, LEU8D, LEU98A, LEU98D, LYS-4A, LYS21A, LYS21D, LYS38A, LYS38D, LYS85A, LYS85D, LYS92A, LYS92D, LYS99A, LYS99D, MET1A, MET79A, MET79D, PHE101A, PHE101D, PHE19A, PHE19D, PHE27A, PHE27D, PHE88A, PHE88D, PHE94A, PHE94D, PRO100A, PRO100D, PRO11A, PRO11D, PRO48A, PRO48D, PRO54A, PRO54D, SER30A, THR103A, THR103D, THR49A, THR49D, THR51A, THR51D, TRP68A, TRP68D, TYR39A, TYR39D, TYR55A, TYR55D, TYR6A, TYR6D, TYR75A, TYR75D, TYR93A, TYR93D, VAL102A, VAL102D, VAL107A, VAL107D, VAL24A, VAL24D, VAL25A, VAL25D, VAL41A, VAL41D, VAL44A, VAL44D, VAL53A, VAL53D, VAL58A, VAL58D, VAL9A, VAL9D
• A-E: ALA2E, ALA6E, ARG0A, ARG3A, GLU-2A, GLU-5A, GLU104A, GLU105A, GLY-1A, LEU106A, LYS-4A, PRO-8A, SER3E, SER5E, TRP4E, VAL107A
• B-C: ALA45B, ALA45C, ALA63B, ALA63C, ALA86C, ARG0B, ARG20B, ARG20C, ARG3B, ARG3C, ARG42B, ARG42C, ARG60B, ARG60C, ARG84B, ARG84C, ASN47B, ASN47C, ASP50B, ASP50C, ASP57B, ASP57C, ASP62B, ASP62C, CYS23B, CYS23C, CYS67C, GLN28B, GLN28C, GLN97B, GLN97C, GLU-2B, GLU-5B, GLU104B, GLU104C, GLU105B, GLU105C, GLU22B, GLU22C, GLU40B, GLU40C, GLU66B, GLU66C, GLU89B, GLU89C, GLY-1B, GLY46B, GLY46C, GLY59B, GLY59C, GLY65B, GLY65C, GLY91B, GLY91C, GLY96B, GLY96C, HIS26B, HIS26C, HIS37C, HIS52B, HIS52C, HIS90B, HIS90C, ILE2C, ILE4B, ILE4C, ILE61B, ILE61C, ILE64B, ILE64C, ILE95B, ILE95C, LEU106B, LEU106C, LEU43B, LEU43C, LEU56B, LEU56C, LEU5B, LEU5C, LEU7B, LEU7C, LEU8B, LEU8C, LEU98B, LEU98C, LYS-4B, LYS21B, LYS21C, LYS38B, LYS38C, LYS85B, LYS85C, LYS92B, LYS92C, LYS99B, LYS99C, MET1B, MET1C, MET79B, MET79C, PHE101B, PHE101C, PHE19B, PHE19C, PHE27B, PHE27C, PHE88B, PHE88C, PHE94B, PHE94C, PRO100B, PRO100C, PRO11B, PRO11C, PRO48B, PRO48C, PRO54B, PRO54C, SER30B, THR103B, THR103C, THR49B, THR49C, THR51B, THR51C, TRP68B, TRP68C, TRP87C, TYR39B, TYR39C, TYR55B, TYR55C, TYR6B, TYR6C, TYR75B, TYR75C, TYR93B, TYR93C, VAL102B, VAL102C, VAL107B, VAL107C, VAL24B, VAL24C, VAL25B, VAL25C, VAL41B, VAL41C, VAL44B, VAL44C, VAL53B, VAL53C, VAL58B, VAL58C, VAL9B, VAL9C
• B-D: ARG60B, ARG60D, ASP57D, GLN18D, GLN97B, GLN97D, GLU12B, GLU12D, GLU17D, GLU89B, GLY59D, GLY96B, HIS16D, ILE95B, LEU98B, LYS10B, LYS10D, LYS92B, MET14B, MET14D, PRO11B, PRO11D, SER13B, SER13D, SER15D, TYR93B, VAL58D, VAL9B
• B-F: ALA2F, ALA6F, ARG0B, ARG3B, GLN-7B, GLU-5B, GLU104B, GLU105B, GLY-1B, LEU106B, LYS-4B, SER3F, SER5F, THR103B, TRP4F, VAL107B
• C-D: ARG60D, GLN97D, GLU12D, GLY96D, HIS52C, LEU56C, LYS10D, PRO11D, PRO54C, SER13D, THR51C, TYR55C, VAL53C, VAL9D
• C-F: ALA2F, ALA31C, ALA6F, ALA70C, ARG42C, CYS23C, GLN28C, GLU40C, GLU66C, GLY32C, GLY35C, GLY65C, HIS26C, HIS37C, ILE64C, LEU36C, LEU43C, LYS38C, MET1C, MET29C, MET33C, PHE27C, PRO34C, SER30C, SER3F, SER5F, TRP4F, TRP68C, TRP87C, TYR39C, TYR78C, VAL24C, VAL41C
• D-E: ALA2E, ALA31D, ALA6E, ALA70D, ARG42D, CYS23D, CYS67D, GLN28D, GLU40D, GLU66D, GLY32D, GLY35D, GLY65D, HIS26D, HIS37D, ILE64D, LEU36D, LEU43D, LYS38D, MET1D, MET29D, MET33D, PHE27D, PRO34D, SER30D, SER3E, SER5E, TRP4E, TRP68D, TRP87D, TYR39D, TYR78D, VAL24D, VAL41D