3GEK

crystal structure of putative thioesterase yhda from lactococcus lactis. northeast structural genomics consortium target kr113

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 112
  • Norm. En. per Res.: -3.9442
• Hub Node: A(3)

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	-10.336	0.0	-12.8063	-23.1423	37	1	0	1066	0	0	6
A-C	-29.3969	-0.1616	-108.702	-138.2605	64	7	6	5287	1	10	13
A-D	-92.2314	-35.3138	-260.814	-388.3592	109	21	8	10615	4	8	7
B-C	-96.857	-35.7459	-309.144	-441.7469	112	20	10	11519	4	8	6
B-D	-32.8897	-8.6918	-114.095	-155.6765	61	6	6	5475	2	10	12
C-D	0.0	7.5384	-27.9865	-20.4481	36	3	0	1641	0	0	5

Interface residues

• A-B: ALA129A, ALA129B, ALA81A, ALA81B, ARG105A, ARG105B, ASN106A, ASN106B, ASN128A, ASN128B, ASN80A, ASN80B, ASN82A, ASN82B, GLN77A, GLN77B, ILE79A, ILE79B, LEU130A, LEU130B, LYS101A, LYS101B, LYS104B, PHE75A, PHE75B, PRO132A, PRO132B, SER78A, SER78B, THR125A, THR125B, VAL108A, VAL108B, VAL127A, VAL127B, VAL131A, VAL131B
• A-C: ALA81A, ALA81C, ARG105C, ASN102A, ASN102C, ASN106A, ASN106C, ASN80A, ASN80C, ASN82A, ASN82C, ASN85A, ASN85C, GLN123A, GLN123C, GLN77A, GLU110A, GLU110C, GLY103A, GLY103C, HIS107A, HIS107C, HIS83A, HIS83C, ILE111A, ILE111C, ILE121A, ILE121C, ILE124A, ILE124C, ILE79A, ILE79C, LEU100A, LEU100C, LEU120A, LEU120C, LEU84A, LEU84C, LEU98A, LEU98C, LEU99A, LEU99C, LYS101A, LYS101C, LYS112A, LYS112C, PRO86A, PRO86C, SER122A, SER122C, SER25A, SER78A, SER78C, THR119C, THR125A, THR125C, TRP109A, TRP109C, VAL108A, VAL108C, VAL126A, VAL126C, VAL127A, VAL127C
• A-D: ALA129A, ALA129D, ALA41A, ALA41D, ALA51A, ALA51D, ALA54A, ALA54D, ALA56A, ALA56D, ALA74A, ALA74D, ALA81A, ALA81D, ASN128A, ASN128D, ASN2A, ASN2D, ASN48A, ASN48D, ASN65A, ASN65D, ASN80A, ASN80D, ASN82A, ASN82D, ASN85A, ASN85D, ASP38A, ASP38D, ASP5A, ASP5D, CYS89D, GLN123A, GLN123D, GLN42A, GLN42D, GLN44A, GLN44D, GLN6A, GLN6D, GLN77A, GLN77D, GLU57A, GLU57D, GLY45A, GLY49A, GLY49D, GLY50A, GLY50D, GLY61D, GLY76A, GLY76D, HIS40A, HIS40D, HIS83A, HIS83D, ILE121A, ILE121D, ILE124A, ILE124D, ILE4A, ILE4D, ILE58A, ILE58D, ILE79A, ILE79D, LEU47A, LEU47D, LEU53A, LEU53D, LEU55A, LEU55D, LEU7A, LEU7D, LEU84A, LEU84D, LYS87A, LYS87D, LYS88A, PHE39A, PHE39D, PHE46A, PHE46D, PHE73A, PHE73D, PHE75A, PHE75D, PRO43A, PRO43D, PRO86A, PRO86D, SER122A, SER122D, SER37A, SER37D, SER52A, SER52D, SER78A, SER78D, THR125A, THR125D, TYR72D, VAL126A, VAL126D, VAL127A, VAL127D, VAL131A, VAL131D
• B-C: ALA129B, ALA129C, ALA41B, ALA41C, ALA51B, ALA51C, ALA54B, ALA54C, ALA56B, ALA56C, ALA74B, ALA74C, ALA81B, ALA81C, ASN128B, ASN128C, ASN2B, ASN2C, ASN48B, ASN48C, ASN65B, ASN65C, ASN80B, ASN80C, ASN82B, ASN82C, ASN85C, ASP38B, ASP38C, ASP5B, ASP5C, CYS89C, GLN123B, GLN123C, GLN133B, GLN133C, GLN42B, GLN42C, GLN44B, GLN44C, GLN6B, GLN6C, GLN77B, GLN77C, GLU57B, GLU57C, GLY45B, GLY49B, GLY49C, GLY50B, GLY50C, GLY61B, GLY61C, GLY70B, GLY76B, GLY76C, HIS40B, HIS40C, HIS83B, HIS83C, ILE121C, ILE124B, ILE124C, ILE4B, ILE4C, ILE58B, ILE58C, ILE79B, ILE79C, ILE9B, ILE9C, LEU47B, LEU47C, LEU53B, LEU53C, LEU55B, LEU55C, LEU7B, LEU7C, LEU84B, LEU84C, LYS87C, PHE39B, PHE39C, PHE46B, PHE46C, PHE73B, PHE73C, PHE75B, PHE75C, PRO43B, PRO43C, PRO86B, PRO86C, SER122B, SER122C, SER37B, SER37C, SER52B, SER52C, SER78B, SER78C, THR125B, THR125C, TYR72B, TYR72C, VAL126B, VAL126C, VAL127B, VAL127C, VAL131B, VAL131C
• B-D: ALA81B, ALA81D, ASN102B, ASN102D, ASN106B, ASN106D, ASN80B, ASN80D, ASN82B, ASN82D, ASN85B, ASN85D, GLN123B, GLN123D, GLN77B, GLN77D, GLU110B, GLU110D, GLY103B, GLY103D, HIS107B, HIS107D, HIS83B, HIS83D, ILE111B, ILE111D, ILE121B, ILE124B, ILE124D, ILE79B, ILE79D, LEU100B, LEU100D, LEU120B, LEU120D, LEU84B, LEU84D, LEU98B, LEU98D, LEU99B, LEU99D, LYS101B, LYS101D, LYS112B, LYS112D, PRO86B, PRO86D, SER122B, SER122D, SER78B, SER78D, THR125B, THR125D, TRP109B, TRP109D, VAL108B, VAL108D, VAL126B, VAL126D, VAL127B, VAL127D
• C-D: ALA129C, ALA129D, ALA81C, ALA81D, ARG105C, ARG105D, ASN106C, ASN106D, ASN128C, ASN128D, ASN80C, ASN80D, ASN82C, ASN82D, GLN77C, GLN77D, HIS107C, HIS107D, ILE79C, ILE79D, LEU130C, LEU130D, LYS101C, LYS101D, LYS104C, PHE75C, PRO132C, SER78C, SER78D, THR125D, VAL108C, VAL108D, VAL127C, VAL127D, VAL131C, VAL131D