1VR4

crystal structure of mcsg target apc22750 from bacillus cereus

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 140
  • Norm. En. per Res.: -3.3838
• 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	-92.9638	7.2911	-388.056	-473.7287	140	30	15	15820	5	31	37
A-C	0.0	0.0	-0.1795	-0.1795	7	0	0	40	0	0	7
A-D	0.0	0.0	-0.2682	-0.2682	8	0	0	45	0	0	7
A-E	-66.6955	-28.6545	-306.633	-401.983	133	24	14	12584	4	32	36
B-C	-31.6718	86.0551	-209.24	-154.8567	96	11	7	8752	2	22	28
B-D	0.0	0.0	-0.0951	-0.0951	6	0	0	19	0	0	7
B-E	0.0	0.0	-0.0809	-0.0809	6	0	0	9	0	0	7
C-D	-37.104	61.2392	-255.357	-231.2218	114	13	8	10469	2	28	36
C-E	0.0	0.0	-0.1568	-0.1568	7	0	0	25	0	0	7
D-E	-45.8624	76.2796	-239.768	-209.3508	103	10	8	9866	5	23	31

Interface residues

• A-B: ALA100B, ALA25B, ALA29A, ALA29B, ALA37A, ALA47A, ALA57B, ALA61B, ALA69B, ALA95B, ARG33A, ARG40A, ARG46A, ARG58A, ARG58B, ARG88B, ASN22B, ASN30A, ASP19B, ASP34A, ASP41A, ASP59A, ASP59B, ASP63B, ASP81A, ASP81B, ASP83A, ASP83B, ASP89A, ASP89B, GLN10A, GLN10B, GLN71B, GLU13B, GLU16B, GLU24B, GLU51A, GLU56B, GLU64B, GLU67B, GLU85A, GLU85B, GLY11A, GLY11B, GLY23B, GLY28A, GLY28B, GLY44A, GLY45A, GLY48A, GLY79A, GLY79B, GLY8A, GLY8B, GLY90A, GLY90B, GLY98A, GLY98B, ILE103A, ILE103B, ILE14B, ILE15B, ILE18B, ILE20B, ILE26B, ILE2A, ILE31A, ILE60B, ILE77A, ILE77B, ILE9A, ILE9B, LEU35A, LEU54A, LEU54B, LEU68B, LEU92A, LEU92B, LYS12A, LYS12B, LYS53A, LYS53B, LYS55A, LYS55B, LYS66A, LYS66B, LYS70B, LYS72B, MET1A, MET27A, MET27B, MET62A, MET62B, MET65A, MET65B, MET91A, MET91B, MET93A, MET93B, PHE36A, SER38A, SER49A, SER52A, SER52B, SER7A, SER7B, SER97A, SER97B, THR4A, THR4B, THR5A, THR5B, THR6A, THR6B, THR99B, TYR17B, TYR50A, TYR84A, TYR84B, VAL101B, VAL21B, VAL32A, VAL39A, VAL3A, VAL42A, VAL43A, VAL78A, VAL78B, VAL80A, VAL80B, VAL82A, VAL82B, VAL86A, VAL86B, VAL87A, VAL87B, VAL94A, VAL94B, VAL96A, VAL96B
• A-C: GLU85A, GLU85C, SER7A, SER7C, THR6A, TYR84A, VAL86A
• A-D: GLU85A, GLU85D, SER7A, SER7D, THR5D, THR6D, TYR84D, VAL86D
• A-E: ALA100A, ALA25A, ALA29A, ALA29E, ALA47E, ALA57A, ALA61A, ALA69A, ALA95A, ARG40E, ARG46E, ARG58A, ARG58E, ARG88A, ASN22A, ASN30A, ASP19A, ASP34A, ASP41E, ASP59A, ASP59E, ASP63A, ASP81A, ASP81E, ASP83A, ASP83E, ASP89A, ASP89E, GLN10A, GLN10E, GLN71A, GLU13A, GLU16A, GLU24A, GLU51E, GLU56A, GLU64A, GLU67A, GLU85A, GLU85E, GLY11A, GLY11E, GLY23A, GLY28A, GLY28E, GLY44E, GLY45E, GLY79A, GLY79E, GLY8A, GLY8E, GLY90A, GLY90E, GLY98A, GLY98E, ILE103A, ILE103E, ILE14A, ILE15A, ILE18A, ILE20A, ILE26A, ILE2E, ILE31A, ILE60A, ILE77A, ILE77E, ILE9A, ILE9E, LEU35A, LEU54A, LEU54E, LEU68A, LEU92A, LEU92E, LYS12A, LYS12E, LYS53A, LYS53E, LYS55A, LYS55E, LYS66A, LYS66E, LYS70A, LYS72A, MET1E, MET27A, MET27E, MET62A, MET62E, MET65A, MET65E, MET91A, MET91E, MET93A, MET93E, SER49A, SER52E, SER7A, SER7E, SER97A, SER97E, THR4A, THR4E, THR5A, THR5E, THR6A, THR6E, THR99A, TYR17A, TYR50E, TYR84A, TYR84E, VAL101A, VAL21A, VAL32A, VAL3E, VAL42E, VAL43E, VAL78A, VAL78E, VAL80A, VAL80E, VAL82A, VAL82E, VAL86A, VAL86E, VAL87A, VAL87E, VAL94A, VAL94E, VAL96A, VAL96E
• B-C: ALA100C, ALA25C, ALA61C, ALA95C, ARG58B, ARG88C, ASN22C, ASP19C, ASP59B, ASP81B, ASP81C, ASP83B, ASP83C, ASP89B, ASP89C, GLN10B, GLN10C, GLU13C, GLU16C, GLU24C, GLU51B, GLU64C, GLU85B, GLU85C, GLY11B, GLY11C, GLY23C, GLY79B, GLY79C, GLY8B, GLY8C, GLY90B, GLY90C, GLY98B, GLY98C, ILE103B, ILE103C, ILE14C, ILE15C, ILE18C, ILE20C, ILE26C, ILE2B, ILE60C, ILE77B, ILE77C, ILE9B, ILE9C, LEU54B, LEU68C, LEU92B, LYS12B, LYS12C, LYS55B, LYS66B, LYS72C, MET1B, MET62B, MET65B, MET91B, MET91C, MET93B, MET93C, SER52B, SER7B, SER7C, SER97B, SER97C, THR4B, THR4C, THR5B, THR5C, THR6B, THR6C, THR99C, TYR17C, TYR84B, TYR84C, VAL101C, VAL21C, VAL39C, VAL3B, VAL78B, VAL78C, VAL80B, VAL80C, VAL82B, VAL82C, VAL86B, VAL86C, VAL87B, VAL87C, VAL94B, VAL94C, VAL96B, VAL96C
• B-D: GLU85B, GLU85D, SER7B, SER7D, TYR84B, VAL86B
• B-E: GLU85B, GLU85E, SER7B, SER7E, TYR84E, VAL86E
• C-D: ALA100D, ALA25D, ALA29C, ALA61D, ALA95D, ARG102D, ARG33C, ARG40D, ARG58C, ARG88C, ARG88D, ASN22D, ASN30C, ASP19D, ASP34C, ASP41D, ASP59C, ASP81C, ASP81D, ASP83C, ASP83D, ASP89C, ASP89D, GLN10C, GLN10D, GLU13D, GLU16D, GLU24D, GLU51C, GLU64D, GLU85C, GLU85D, GLY11C, GLY11D, GLY23D, GLY28C, GLY79C, GLY79D, GLY8C, GLY8D, GLY90C, GLY90D, GLY98C, GLY98D, ILE103C, ILE103D, ILE14D, ILE15D, ILE18D, ILE20D, ILE26D, ILE2C, ILE31C, ILE60D, ILE77C, ILE77D, ILE9C, ILE9D, LEU35C, LEU54C, LEU68D, LEU92C, LYS12C, LYS12D, LYS53C, LYS55C, LYS66C, MET1C, MET27C, MET27D, MET62C, MET65C, MET65D, MET91C, MET91D, MET93C, MET93D, PHE36C, SER49C, SER52C, SER7C, SER7D, SER97C, SER97D, THR4C, THR4D, THR5C, THR5D, THR6C, THR6D, THR99D, TYR17D, TYR50C, TYR84C, TYR84D, VAL101D, VAL21D, VAL32C, VAL39D, VAL3C, VAL78C, VAL78D, VAL80C, VAL80D, VAL82C, VAL82D, VAL86C, VAL86D, VAL87C, VAL87D, VAL94C, VAL94D, VAL96C, VAL96D
• C-E: GLU85C, GLU85E, SER7C, SER7E, THR6C, TYR84C, VAL86C
• D-E: ALA100E, ALA25E, ALA61E, ALA95E, ARG33D, ARG58D, ARG88E, ASN22E, ASN30D, ASP19E, ASP34D, ASP59D, ASP81D, ASP81E, ASP83D, ASP83E, ASP89E, GLN10D, GLN10E, GLU13E, GLU16E, GLU24E, GLU51D, GLU64E, GLU85D, GLU85E, GLY11D, GLY11E, GLY23E, GLY79D, GLY79E, GLY8D, GLY8E, GLY90D, GLY90E, GLY98D, GLY98E, ILE103D, ILE103E, ILE14E, ILE15E, ILE18E, ILE20E, ILE26E, ILE2D, ILE31D, ILE60E, ILE77D, ILE77E, ILE9D, ILE9E, LEU35D, LEU54D, LEU68E, LEU92D, LYS12D, LYS12E, LYS55D, LYS66D, LYS72E, MET1D, MET27D, MET62D, MET65D, MET91D, MET91E, MET93D, MET93E, PHE36D, SER49D, SER52D, SER7D, SER7E, SER97D, SER97E, THR4D, THR4E, THR5D, THR5E, THR6D, THR6E, THR99E, TYR17E, TYR50D, TYR84D, TYR84E, VAL101E, VAL21E, VAL32D, VAL3D, VAL78D, VAL78E, VAL80D, VAL80E, VAL82D, VAL82E, VAL86D, VAL86E, VAL87E, VAL94D, VAL94E, VAL96D, VAL96E