3BB9

crystal structure of a putative ketosteroid isomerase (sfri_1973) from shewanella frigidimarina ncimb 400 at 1.80 a resolution

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 62
  • Norm. En. per Res.: -3.9434
• 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	-44.1716	2.7837	-217.164	-258.5519	90	19	5	8574	8	18	25
A-C	-55.3804	-71.508	-117.602	-244.4904	62	13	7	5549	8	32	28
A-E	-9.7524	-10.2626	-78.007	-98.022	42	1	1	3261	0	16	8
A-F	0.0	0.0	-3.6113	-3.6113	16	0	0	368	0	2	2
B-C	0.0	0.0	-0.0014	-0.0014	4	0	0	4	0	1	1
B-E	0.0	7.7672	-18.945	-11.1777	15	4	0	877	0	3	3
C-D	-32.932	2.3073	-218.887	-249.5117	88	13	5	8616	6	18	25
C-E	-3.6473	2.3764	-37.2592	-38.5301	24	1	0	1454	0	6	5
E-F	-47.2139	-38.8855	-223.547	-309.6464	87	14	5	8662	8	17	24

Interface residues

• A-B: ALA104A, ALA104B, ALA23A, ALA23B, ARG68A, ARG68B, ASN57A, ASP102A, ASP102B, GLN59A, GLN59B, GLN96A, GLN96B, GLU127A, GLU127B, GLU62A, GLU62B, GLU67A, GLU67B, GLU94A, GLU94B, GLY101A, GLY101B, GLY63A, GLY63B, GLY64A, GLY64B, HIS143A, HIS143B, HIS145A, HIS145B, HIS95A, HIS95B, ILE103A, ILE103B, ILE105A, ILE105B, ILE109A, ILE109B, ILE132A, ILE132B, ILE25A, ILE25B, ILE60A, ILE60B, ILE99A, ILE99B, LEU129A, LEU129B, LEU131A, LEU131B, LYS133A, LYS133B, LYS65A, LYS65B, LYS93A, LYS93B, SER106A, SER106B, SER108A, SER108B, SER110A, SER110B, SER123A, SER123B, SER147A, SER147B, THR100A, THR100B, THR107A, THR107B, THR125A, THR125B, THR128A, THR128B, THR142A, THR142B, THR98A, THR98B, TRP139B, TRP146A, TRP146B, TYR61A, TYR61B, VAL130A, VAL130B, VAL144A, VAL144B, VAL66A, VAL66B
• A-C: ALA112A, ALA74A, ALA74C, ALA80A, ALA80C, ALA83A, ALA83C, ASN46C, ASN75A, ASN75C, ASP122A, ASP81A, ASP81C, GLU115A, GLU115C, GLU47A, GLU47C, GLU62A, GLU62C, GLY114A, GLY118C, GLY45C, GLY63A, GLY63C, GLY64A, GLY87C, HIS76A, HIS76C, HIS77A, HIS77C, ILE121A, ILE121C, ILE60A, LEU42A, LEU42C, LEU79A, LEU79C, LEU85A, LEU85C, LEU88A, LEU88C, LYS117A, LYS117C, LYS119C, LYS65A, LYS86A, LYS86C, SER120A, SER123A, SER123C, SER147A, SER147C, THR125A, THR125C, TRP146A, TRP146C, TYR116A, TYR116C, TYR73A, TYR73C, TYR84A, TYR84C
• A-E: ALA135E, ALA55A, ALA55E, ALA56A, ALA56E, ALA74A, ARG138E, ARG51A, ARG68A, ARG68E, ASN57A, ASN57E, ASN75A, ASP102E, ASP136E, GLN134E, GLN59A, GLN59E, GLU67A, GLU72A, GLY137E, HIS143A, HIS76A, HIS77A, ILE103E, ILE132E, ILE60A, LEU70A, LEU70E, LYS133E, LYS140E, SER69A, SER69E, THR142A, THR142E, THR71A, TYR61A, TYR73A, VAL130E, VAL58A, VAL58E, VAL66A
• A-F: ALA55A, ALA56A, ARG51A, ASN57A, ASN75A, GLN52A, GLN96F, GLY101F, ILE97F, ILE99F, LEU70A, LYS140A, SER29F, THR100F, THR71A, THR98F
• B-C: GLU115C, GLY118C, SER123B, SER147B
• B-E: ALA135E, ALA23B, ARG138E, ASP136E, GLN134E, GLN96B, GLU94B, GLY137E, HIS95B, ILE25B, LYS133E, LYS93B, PHE24B, THR107B, THR98B
• C-D: ALA104C, ALA104D, ALA23C, ARG68C, ARG68D, ASN57C, ASP102C, ASP102D, GLN59C, GLN59D, GLN96C, GLN96D, GLU127C, GLU127D, GLU62C, GLU62D, GLU67C, GLU67D, GLU94C, GLU94D, GLY101C, GLY101D, GLY63C, GLY63D, GLY64C, GLY64D, HIS143C, HIS143D, HIS145C, HIS145D, HIS95C, HIS95D, ILE103C, ILE103D, ILE105C, ILE105D, ILE109C, ILE109D, ILE132C, ILE132D, ILE25C, ILE60C, ILE60D, ILE97D, ILE99C, ILE99D, LEU129C, LEU129D, LEU131C, LEU131D, LYS133D, LYS65C, LYS65D, LYS93C, LYS93D, SER106C, SER106D, SER108C, SER108D, SER110C, SER110D, SER123C, SER123D, SER147C, SER147D, THR100C, THR100D, THR107C, THR107D, THR125C, THR125D, THR128C, THR128D, THR142C, THR142D, THR98C, THR98D, TRP139D, TRP146C, TRP146D, TYR61C, TYR61D, VAL130C, VAL130D, VAL144C, VAL144D, VAL66C, VAL66D
• C-E: ALA40C, ALA41C, ALA48C, ALA56E, ALA74E, ARG51C, ARG68E, ASN46C, ASN75E, GLN37C, GLN43C, GLU47C, GLU67E, GLU72E, GLY45C, HIS76E, HIS77E, ILE49C, LEU70E, SER69E, THR71E, TYR73E, VAL50C, VAL66E
• E-F: ALA104E, ALA104F, ALA23E, ARG68E, ARG68F, ASN57F, ASP102E, ASP102F, GLN59E, GLN59F, GLN96E, GLN96F, GLU127E, GLU127F, GLU62E, GLU62F, GLU67E, GLU67F, GLU94E, GLU94F, GLY101E, GLY101F, GLY63E, GLY63F, GLY64E, GLY64F, HIS143E, HIS143F, HIS145E, HIS145F, HIS95E, HIS95F, ILE103E, ILE103F, ILE105E, ILE105F, ILE109E, ILE109F, ILE132E, ILE132F, ILE60E, ILE60F, ILE99E, ILE99F, LEU129E, LEU129F, LEU131E, LEU131F, LYS133E, LYS133F, LYS65E, LYS65F, LYS93E, LYS93F, SER106E, SER106F, SER108E, SER108F, SER110E, SER110F, SER123E, SER123F, SER147E, SER147F, THR100E, THR100F, THR107E, THR107F, THR125E, THR125F, THR128E, THR128F, THR142E, THR142F, THR98E, THR98F, TRP139F, TRP146E, TRP146F, TYR61E, TYR61F, VAL130E, VAL130F, VAL144E, VAL144F, VAL66E, VAL66F