3BN9

crystal structure of mt-sp1 in complex with fab inhibitor e2

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 100
  • Norm. En. per Res.: -3.5485
• Hub Node: B(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
B-C	0.0	0.0	-26.3618	-26.3618	25	0	0	1181	0	1	0
B-D	-49.8984	0.0	-304.947	-354.8454	100	26	2	11044	0	20	13
B-E	0.0	0.0	-1.2122	-1.2122	7	0	0	138	0	1	2
C-D	-36.6537	-8.0174	-432.363	-477.0341	173	21	13	16778	0	19	15
D-E	0.0	0.0	-2.1277	-2.1277	8	0	0	166	0	3	0
D-F	0.0	0.0	-63.3455	-63.3455	52	3	0	2374	0	7	10
A-E	0.0	0.0	-28.4514	-28.4514	26	0	0	1158	0	1	0
A-F	-61.8096	0.0	-283.167	-344.9766	102	22	2	10908	0	19	11
E-F	-21.6849	-15.4272	-394.72	-431.8321	179	22	15	17408	1	20	15

Interface residues

• B-C: ALA50C, ASN170B, ASN93C, ASP217B, GLN174B, GLN175B, GLN90C, GLU169B, GLY28C, GLY92C, HIS91C, ILE29C, ILE2C, LEU171B, LEU172B, LEU94C, LYS224B, PHE97B, PRO173B, SER30C, SER31C, THR98B, TRP215B, TYR32C, TYR96C
• B-D: ALA221B, ALA24D, ALA33D, ALA50D, ALA55B, ARG100D, ARG222B, ARG60B, ARG71D, ASN100D, ASN73D, ASN76D, ASN95B, ASP100B, ASP102B, ASP189B, ASP194B, ASP217B, ASP60B, ASP96B, CYS191B, CYS220B, CYS42B, CYS58B, GLN100D, GLN145B, GLN174B, GLN175B, GLN192B, GLN221B, GLY100D, GLY147B, GLY148B, GLY193B, GLY196B, GLY216B, GLY219B, GLY226B, GLY26D, GLY43B, GLY52D, GLY54D, GLY55D, GLY60B, HIS143B, HIS57B, ILE176B, ILE41B, ILE51D, ILE60B, LEU172B, LEU97D, LYS224B, MET180B, MET34D, PHE100D, PHE27D, PHE29D, PHE60B, PHE93B, PHE94B, PHE97B, PHE99B, PRO100D, PRO173B, PRO225B, PRO95D, SER100D, SER190B, SER195B, SER214B, SER25D, SER30D, SER31D, SER35D, SER52D, SER53D, SER56D, SER74D, THR177B, THR28D, THR57D, THR98B, THR98D, TRP215B, TRP47D, TRP64B, TYR146B, TYR228B, TYR32D, TYR58D, TYR59B, TYR60B, TYR99D, VAL100D, VAL138B, VAL16B, VAL17B, VAL213B, VAL227B
• B-E: ALA184E, ASP185E, GLU187E, LYS183E, LYS188E, PHE93B, PRO92B
• C-D: ALA125D, ALA130C, ALA168D, ALA34C, ALA40D, ALA43C, ALA50C, ALA50D, ALA51C, ALA60D, ALA93D, ARG142C, ARG38D, ARG94D, ASN100D, ASN102D, ASN137C, ASN138C, ASN93C, ASP100C, ASP101D, ASP122C, ASP144D, ASP167C, ASP170C, ASP1C, ASP61D, CYS134C, CYS140D, CYS88C, CYS92D, GLN100D, GLN105D, GLN124C, GLN160C, GLN166C, GLN171D, GLN37C, GLN38C, GLN39D, GLN55C, GLN6D, GLN89C, GLN90C, GLU123C, GLU161C, GLU165C, GLU46D, GLY101C, GLY104D, GLY106D, GLY128C, GLY139D, GLY162D, GLY174D, GLY41C, GLY42D, GLY44D, GLY92C, GLY99C, HIS164D, HIS91C, ILE117C, ILE48C, LEU124D, LEU125C, LEU135C, LEU136C, LEU138D, LEU141D, LEU170D, LEU175C, LEU175D, LEU178D, LEU33C, LEU45D, LEU46C, LEU47C, LEU54C, LEU94C, LEU97D, LYS103C, LYS126C, LYS143D, LYS207C, LYS209D, LYS39C, LYS42C, LYS43D, LYS45C, PHE100D, PHE116C, PHE118C, PHE122D, PHE139C, PHE166D, PHE98C, PRO100D, PRO119C, PRO120C, PRO123D, PRO126D, PRO167D, PRO185D, PRO40C, PRO44C, PRO95C, PRO95D, SER100D, SER114C, SER120D, SER121C, SER127C, SER131C, SER159C, SER162C, SER168C, SER172D, SER173D, SER174C, SER176C, SER177C, SER177D, SER179D, SER180D, SER30C, SER31C, SER35D, SER49D, SER53C, SER56C, SER62D, THR129C, THR164C, THR165D, THR172C, THR178C, THR180C, THR183D, THR57D, THR97C, THR98D, TRP103D, TRP35C, TRP36D, TRP47D, TYR173C, TYR176D, TYR32C, TYR36C, TYR49C, TYR58D, TYR59D, TYR86C, TYR87C, TYR91D, TYR96C, TYR96D, VAL100D, VAL121D, VAL132C, VAL133C, VAL163C, VAL163D, VAL169D, VAL181D, VAL182D, VAL184D, VAL211D, VAL37D, VAL48D, VAL85C, VAL89D
• D-E: ARG66D, ASN158E, GLN160E, GLY157E, GLY65D, LYS64D, SER156E, SER82D
• D-F: ALA114F, ALA84F, ARG19D, ARG66D, ARG66F, ARG83F, ASN204D, ASP72D, GLN171F, GLN81D, GLU85F, GLY16D, GLY174F, GLY65D, GLY8D, ILE69D, LEU170F, LEU175F, LEU18D, LEU80D, LYS13D, LYS13F, LYS201D, LYS206D, LYS43F, LYS64D, LYS75D, MET82D, PHE146F, PHE67D, PRO14F, PRO202D, SER112F, SER113F, SER115F, SER172F, SER173F, SER17D, SER203D, SER21D, SER62F, SER70D, SER7D, SER82D, THR116D, THR205D, THR68D, TYR176F, TYR59D, TYR79D, VAL12D, VAL63D
• A-E: ALA50E, ASN170A, ASN93E, ASP217A, GLN174A, GLN175A, GLN27E, GLN90E, GLU169A, GLY28E, GLY92E, HIS91E, ILE29E, ILE2E, LEU171A, LEU172A, LEU94E, LYS224A, PHE97A, PRO173A, SER30E, SER31E, THR98A, TRP215A, TYR32E, TYR96E
• A-F: ALA221A, ALA24F, ALA33F, ALA50F, ALA55A, ALA56A, ARG100F, ARG222A, ARG60A, ARG71F, ASN100F, ASN73F, ASN76F, ASN95A, ASP100A, ASP102A, ASP189A, ASP194A, ASP217A, ASP60A, ASP96A, CYS191A, CYS220A, CYS42A, CYS58A, GLN100F, GLN145A, GLN174A, GLN175A, GLN192A, GLN221A, GLN38A, GLY100F, GLY147A, GLY148A, GLY193A, GLY196A, GLY216A, GLY219A, GLY226A, GLY26F, GLY43A, GLY52F, GLY54F, GLY55F, GLY60A, HIS143A, HIS57A, ILE176A, ILE41A, ILE51F, ILE60A, LEU172A, LEU97F, LYS224A, MET180A, MET34F, PHE100F, PHE27F, PHE29F, PHE60A, PHE93A, PHE94A, PHE97A, PHE99A, PRO100F, PRO173A, PRO225A, PRO95F, SER100F, SER190A, SER195A, SER214A, SER25F, SER30F, SER31F, SER35F, SER52F, SER53F, SER56F, SER74F, THR177A, THR28F, THR57F, THR98A, THR98F, TRP215A, TRP47F, TRP64A, TYR146A, TYR228A, TYR32F, TYR58F, TYR59A, TYR60A, TYR99F, VAL100F, VAL138A, VAL16A, VAL17A, VAL213A, VAL227A
• E-F: ALA125F, ALA130E, ALA136F, ALA137F, ALA168F, ALA33F, ALA34E, ALA43E, ALA50E, ALA50F, ALA51E, ALA60F, ALA93F, ARG142E, ARG38F, ARG94F, ASN100F, ASN102F, ASN137E, ASN138E, ASN158E, ASN93E, ASP100E, ASP101F, ASP122E, ASP144F, ASP167E, ASP170E, ASP1E, ASP61F, CYS134E, CYS140F, CYS88E, CYS92F, GLN100F, GLN105F, GLN124E, GLN160E, GLN166E, GLN171F, GLN37E, GLN38E, GLN39F, GLN55E, GLN6F, GLN89E, GLN90E, GLU123E, GLU161E, GLU165E, GLU46F, GLY101E, GLY104F, GLY106F, GLY139F, GLY157E, GLY162F, GLY174F, GLY41E, GLY42F, GLY44F, GLY92E, GLY99E, HIS164F, HIS91E, ILE117E, ILE48E, LEU124F, LEU125E, LEU135E, LEU136E, LEU138F, LEU141F, LEU170F, LEU175E, LEU175F, LEU178F, LEU179E, LEU181E, LEU189F, LEU33E, LEU45F, LEU46E, LEU47E, LEU54E, LEU94E, LEU97F, LYS103E, LYS143F, LYS207E, LYS209F, LYS214F, LYS39E, LYS42E, LYS43F, LYS45E, PHE100F, PHE116E, PHE118E, PHE122F, PHE139E, PHE166F, PHE98E, PRO100F, PRO119E, PRO120E, PRO123F, PRO126F, PRO167F, PRO40E, PRO44E, PRO95E, PRO95F, SER100F, SER114E, SER120F, SER121E, SER127E, SER131E, SER159E, SER162E, SER168E, SER172F, SER173F, SER174E, SER176E, SER177E, SER177F, SER179F, SER180F, SER186F, SER35F, SER49F, SER53E, SER56E, SER62F, THR129E, THR135F, THR164E, THR165F, THR172E, THR178E, THR180E, THR183F, THR57F, THR97E, THR98F, TRP103F, TRP35E, TRP36F, TRP47F, TYR173E, TYR32E, TYR36E, TYR49E, TYR58F, TYR59F, TYR86E, TYR87E, TYR91F, TYR96E, TYR96F, TYR99F, VAL100F, VAL115E, VAL121F, VAL132E, VAL133E, VAL163E, VAL163F, VAL169F, VAL181F, VAL182F, VAL184F, VAL211F, VAL37F, VAL48F, VAL85E, VAL89F