3MLC

crystal structure of fg41msad inactivated by 3-chloropropiolate

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 114
  • Norm. En. per Res.: -6.0205
• 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	-117.393	-118.6463	-450.298	-686.3373	114	15	15	16755	7	37	30
A-C	-129.0335	-79.2052	-442.487	-650.7256	111	22	15	16481	7	36	30
A-E	0.0	5.3192	-10.4894	-5.1702	23	0	0	803	0	4	5
B-C	-128.2809	-95.6013	-416.308	-640.1902	113	20	13	15937	3	36	29
B-D	-6.3291	16.0591	-27.2497	-17.5198	35	0	1	1188	0	9	9
B-E	0.0	30.0721	-32.7376	-2.6655	26	1	0	1411	0	2	3
C-D	0.0	0.0	-3.4505	-3.4505	20	0	0	461	0	2	3

Interface residues

• A-B: ALA105A, ALA110B, ALA121B, ALA129B, ALA20B, ALA35B, ALA44A, ALA44B, ALA52A, ALA55A, ALA74A, ALA86A, ALA87A, ALA98A, ARG13B, ARG16B, ARG17B, ARG36B, ARG38B, ARG4A, ARG4B, ARG61A, ARG76A, ARG83A, ASN109B, ASP101A, ASP113B, ASP21B, ASP37B, ASP46A, ASP49A, ASP54A, ASP6A, ASP6B, GLN122B, GLN40B, GLN60A, GLN82A, GLU108A, GLU108B, GLU127B, GLU53A, GLU79A, GLU90A, GLY117B, GLY119B, GLY126B, GLY56A, GLY58A, GLY75A, GLY99A, HIS112B, HIS24B, HIS45A, HIS45B, HIS69A, HIS69B, ILE104A, ILE106A, ILE33B, ILE3A, ILE3B, ILE41A, ILE41B, ILE50A, ILE51A, ILE5A, ILE5B, ILE67A, ILE68A, ILE78A, ILE88A, LEU128B, LEU2B, LEU42B, LEU57A, LEU7A, LEU7B, LYS81A, PHE103A, PHE116B, PHE118B, PHE39B, PHE59A, PHE71A, PHE71B, PHE85A, PRO111B, PRO1B, PRO34B, PRO47A, SER100A, SER115B, SER120B, SER48A, SER9A, THR107A, THR107B, THR125B, THR43A, THR43B, THR72A, THR72B, THR77A, THR89A, TRP114B, TYR123B, VAL102A, VAL124B, VAL65A, VAL66A, VAL70A, VAL70B, VAL84A
• A-C: ALA105C, ALA110A, ALA121A, ALA129A, ALA20A, ALA35A, ALA44A, ALA44C, ALA52C, ALA55C, ALA86C, ALA87C, ALA98C, ARG13A, ARG16A, ARG17A, ARG36A, ARG38A, ARG4A, ARG4C, ARG61C, ARG76C, ARG83C, ASN109A, ASP101C, ASP113A, ASP21A, ASP37A, ASP46C, ASP49C, ASP54C, ASP6A, ASP6C, GLN122A, GLN40A, GLN60C, GLN82C, GLU108A, GLU108C, GLU127A, GLU53C, GLU79C, GLU90C, GLY117A, GLY119A, GLY126A, GLY56C, GLY58C, GLY75C, GLY99C, HIS112A, HIS24A, HIS45A, HIS45C, HIS69A, HIS69C, ILE104C, ILE106C, ILE33A, ILE3A, ILE3C, ILE41A, ILE41C, ILE50C, ILE51C, ILE5A, ILE5C, ILE67C, ILE68C, ILE78C, ILE88C, LEU128A, LEU2A, LEU42A, LEU57C, LEU7A, LEU7C, LYS81C, PHE103C, PHE116A, PHE118A, PHE39A, PHE59C, PHE71A, PHE71C, PHE85C, PRO111A, PRO1A, PRO34A, SER100C, SER115A, SER120A, SER48C, THR107A, THR107C, THR125A, THR43A, THR43C, THR72A, THR72C, THR77C, THR89C, TRP114A, TYR123A, VAL102C, VAL124A, VAL65C, VAL66C, VAL70A, VAL70C, VAL84C
• A-E: ALA86A, ALA86E, ALA93E, ALA98E, ARG61E, ARG83A, ARG83E, ASP54E, GLN60E, GLN82A, GLU79A, GLU90A, GLY58E, GLY99E, ILE78A, LEU57A, LEU57E, PHE59E, PRO94E, SER100E, THR77A, THR80A, THR89E
• B-C: ALA105B, ALA110C, ALA121C, ALA129C, ALA18C, ALA20C, ALA35C, ALA44B, ALA44C, ALA52B, ALA55B, ALA86B, ALA87B, ALA98B, ARG13C, ARG16C, ARG17C, ARG36C, ARG38C, ARG4B, ARG4C, ARG61B, ARG76B, ARG83B, ASN109C, ASP101B, ASP113C, ASP21C, ASP37C, ASP46B, ASP49B, ASP54B, ASP6B, ASP6C, GLN122C, GLN40C, GLN60B, GLN82B, GLU108B, GLU108C, GLU127C, GLU53B, GLU79B, GLU90B, GLY117C, GLY119C, GLY126C, GLY56B, GLY58B, GLY99B, HIS112C, HIS24C, HIS45B, HIS45C, HIS69B, HIS69C, ILE104B, ILE106B, ILE33C, ILE3B, ILE3C, ILE41B, ILE41C, ILE50B, ILE51B, ILE5B, ILE5C, ILE67B, ILE68B, ILE78B, ILE88B, LEU128C, LEU2C, LEU42C, LEU57B, LEU7B, LEU7C, LYS81B, PHE103B, PHE116C, PHE118C, PHE39C, PHE59B, PHE71B, PHE71C, PHE85B, PRO111C, PRO1C, PRO34C, PRO47B, SER100B, SER115C, SER120C, SER48B, THR107B, THR107C, THR125C, THR43B, THR43C, THR72B, THR72C, THR77B, THR89B, THR8B, TRP114C, TYR123C, VAL102B, VAL124C, VAL65B, VAL66B, VAL70B, VAL70C, VAL84B
• B-D: ALA86B, ALA86D, ALA87B, ALA87D, ALA93B, ALA93D, ARG83B, ARG83D, GLN82B, GLN82D, GLU29B, GLU29D, GLU79B, GLU79D, GLU90B, GLU90D, GLY56B, GLY56D, GLY58B, GLY58D, ILE78B, ILE78D, LEU57B, LEU57D, PHE59B, PHE59D, PRO94B, PRO94D, SER91B, THR80B, THR80D, THR89B, THR89D, VAL30B, VAL30D
• B-E: ALA121B, ALA129B, ALA86E, ALA87E, ARG83E, GLN122B, GLN82E, GLU127B, GLU79E, GLU90E, GLY117B, GLY119B, GLY126B, ILE78E, LEU128B, LYS81E, PHE118B, PHE85E, SER120B, THR125B, THR80E, THR89E, TYR123B, VAL124B, VAL30E, VAL84E
• C-D: ALA121C, ALA86D, ALA93D, ALA98D, ASP101D, GLN82D, GLU127C, GLU90D, GLY119C, GLY126C, GLY58D, GLY99D, LEU57D, PHE118C, PHE59D, SER100D, SER120C, THR125C, THR89D, VAL124C