3MAY

crystal structure of a secreted mycobacterium tuberculosis heme- binding protein

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 118
  • Norm. En. per Res.: -3.6874
• 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	-59.2947	-67.302	-308.513	-435.1097	118	14	21	13887	5	10	9
A-C	0.0	0.0	-17.4985	-17.4985	24	1	0	822	0	0	0
A-D	0.0	0.0	-17.742	-17.742	21	1	2	1140	0	0	0
A-H	-3.6161	5.4165	-53.8148	-52.0144	35	2	0	2335	0	14	11
B-C	0.0	0.0	-83.0501	-83.0501	55	6	1	4162	0	0	0
B-D	0.0	0.0	-76.5977	-76.5977	52	4	8	3831	0	0	0
C-D	-50.5709	-71.2863	-374.068	-495.9251	152	38	35	19439	7	13	15
E-G	-3.3627	0.0	-101.835	-105.1977	53	7	1	4455	0	0	0
E-F	-58.0229	-50.5491	-301.667	-410.2389	118	26	21	13938	6	12	12
E-H	0.0	0.0	-81.4652	-81.4652	51	4	9	4130	0	0	0
G-F	0.0	0.0	-19.7861	-19.7861	24	2	0	888	0	0	0
G-H	-48.0339	-58.0058	-428.294	-534.3337	157	20	34	19823	7	14	19
F-H	0.0	0.0	-17.686	-17.686	22	2	2	1116	0	0	0

Interface residues

• A-B: ALA123A, ALA123B, ALA129B, ALA41A, ALA41B, ALA42A, ALA42B, ALA46A, ALA46B, ALA53A, ALA53B, ALA72A, ALA72B, ARG47A, ARG47B, ASN67A, ASN67B, ASP58A, ASP58B, ASP61A, ASP61B, CYS114A, CYS114B, CYS40A, CYS40B, GLN122A, GLN122B, GLN128B, GLN131B, GLN68A, GLN68B, GLN75A, GLN75B, GLN76A, GLN76B, GLN77A, GLN77B, GLU44A, GLU44B, GLY120A, GLY120B, GLY125A, GLY125B, GLY132B, GLY50A, GLY50B, GLY57A, GLY57B, GLY79A, HIS101A, HIS63A, HIS63B, ILE118A, ILE118B, ILE124A, ILE124B, LEU100B, LEU107A, LEU107B, LEU110A, LEU110B, LEU116A, LEU116B, LEU121A, LEU121B, LEU126B, LEU60A, LEU60B, LEU74A, LEU74B, LEU86A, LYS54A, LYS54B, MET127B, MET56A, MET56B, MET70A, MET70B, PHE90A, PRO117A, PRO117B, PRO64A, PRO64B, SER104B, SER115A, SER115B, SER119A, SER119B, SER43A, SER43B, SER51A, SER51B, SER55A, SER55B, SER62A, SER62B, THR48A, THR48B, THR66A, THR66B, THR71A, THR71B, TYR59A, TYR59B, VAL130B, VAL45A, VAL45B, VAL49A, VAL49B, VAL52A, VAL52B, VAL69A, VAL69B, VAL73A, VAL73B, VAL78A, VAL78B, VAL83A
• A-C: ALA84C, GLN128C, GLN75A, GLN75C, GLN76A, GLN76C, GLN77A, GLN77C, GLY79A, GLY79C, GLY81C, ILE118A, LEU116A, LEU121A, LEU121C, LEU74A, PRO117A, PRO80A, PRO80C, SER82C, VAL73A, VAL78A, VAL78C, VAL83C
• A-D: ALA123D, ALA129D, GLN122A, GLN122D, GLY120A, GLY120D, GLY125D, GLY79D, ILE118A, ILE124A, LEU116A, LEU121A, LEU126D, MET127D, PRO117A, PRO80D, SER115A, SER119D, VAL130D, VAL78D, VAL83D
• A-H: ALA102A, ALA92H, ALA97A, ALA97H, ASN93H, ASP58A, ASP99A, ASP99H, GLN105A, GLU65H, GLU91H, HIS101A, HIS63A, HIS63H, HIS89H, LEU100A, LEU103A, LYS54A, LYS87H, LYS95A, LYS95H, MET56A, PHE90H, PRO106A, PRO94A, PRO94H, SER104A, SER55A, SER62A, SER98A, SER98H, THR66H, TYR59A, VAL96A, VAL96H
• B-C: ALA123B, ALA123C, ALA129B, ALA129C, ALA84B, ALA84C, GLN122B, GLN122C, GLN128B, GLN128C, GLN131B, GLN75B, GLN76B, GLN76C, GLN77B, GLN77C, GLY120B, GLY120C, GLY125B, GLY125C, GLY79B, GLY79C, GLY81B, GLY81C, ILE118B, ILE118C, ILE124B, ILE124C, LEU107C, LEU116B, LEU116C, LEU121B, LEU121C, LEU126B, LEU126C, LEU86C, LYS87C, MET127B, PRO117B, PRO117C, PRO80B, PRO80C, SER111C, SER115C, SER119C, SER82B, SER82C, SER85C, THR108C, VAL130B, VAL73C, VAL78B, VAL78C, VAL83B, VAL83C
• B-D: ALA123B, ALA123D, ALA129B, ALA129D, ALA133D, ALA72B, ALA84B, GLN122B, GLN122D, GLN128B, GLN128D, GLN131B, GLN131D, GLN75B, GLN75D, GLN76B, GLN76D, GLN77B, GLN77D, GLY120B, GLY120D, GLY125B, GLY125D, GLY132D, GLY79B, GLY79D, GLY81B, ILE118D, ILE124B, ILE124D, LEU116D, LEU121B, LEU121D, LEU126B, LEU126D, LEU74B, LEU74D, LEU86B, LYS87B, MET127B, MET127D, PRO117D, PRO80B, PRO80D, SER119D, SER82B, THR71B, VAL130D, VAL73B, VAL78B, VAL78D, VAL83B
• C-D: ALA123C, ALA123D, ALA129C, ALA129D, ALA133C, ALA41C, ALA41D, ALA42C, ALA42D, ALA46C, ALA46D, ALA53C, ALA53D, ALA72C, ALA72D, ALA84C, ALA84D, ALA88D, ALA97C, ALA97D, ARG134C, ARG47C, ARG47D, ASN67C, ASN67D, ASP38C, ASP58C, ASP58D, ASP61C, ASP61D, CYS114C, CYS114D, CYS40C, CYS40D, GLN122C, GLN122D, GLN128C, GLN128D, GLN131C, GLN131D, GLN68C, GLN68D, GLN75C, GLN75D, GLN76C, GLN76D, GLN77C, GLN77D, GLU44C, GLU44D, GLU91C, GLU91D, GLY120C, GLY120D, GLY125C, GLY125D, GLY132C, GLY50C, GLY50D, GLY57C, GLY57D, GLY79C, GLY79D, HIS101C, HIS101D, HIS63C, HIS63D, HIS89D, ILE118C, ILE118D, ILE124C, ILE124D, LEU100C, LEU100D, LEU107C, LEU107D, LEU110C, LEU110D, LEU116C, LEU116D, LEU121C, LEU121D, LEU126C, LEU126D, LEU60C, LEU60D, LEU74C, LEU74D, LEU86C, LEU86D, LYS54C, LYS54D, LYS87C, LYS87D, MET127C, MET127D, MET56C, MET56D, MET70C, MET70D, PHE90C, PHE90D, PRO117C, PRO117D, PRO39C, PRO64C, PRO64D, PRO80C, SER104C, SER104D, SER111D, SER115C, SER115D, SER119C, SER119D, SER43C, SER43D, SER51C, SER51D, SER55C, SER55D, SER62C, SER62D, SER82C, SER82D, SER85D, THR108D, THR48C, THR48D, THR66C, THR66D, THR71C, THR71D, TYR59C, TYR59D, VAL130C, VAL130D, VAL45C, VAL45D, VAL49C, VAL49D, VAL52C, VAL52D, VAL69C, VAL69D, VAL73C, VAL73D, VAL78C, VAL78D, VAL83C, VAL83D, VAL96D
• E-G: ALA123E, ALA123G, ALA129E, ALA129G, ALA84E, ALA84G, GLN122E, GLN122G, GLN128E, GLN128G, GLN76E, GLN76G, GLN77E, GLN77G, GLY120E, GLY120G, GLY125E, GLY125G, GLY79E, GLY79G, GLY81E, GLY81G, ILE118E, ILE118G, ILE124E, ILE124G, LEU107G, LEU116E, LEU116G, LEU121E, LEU121G, LEU126E, LEU126G, LEU86G, LYS87G, MET127E, PRO117E, PRO117G, PRO80E, PRO80G, SER111G, SER119E, SER119G, SER82E, SER82G, SER85G, THR108G, VAL130E, VAL73G, VAL78E, VAL78G, VAL83E, VAL83G
• E-F: ALA123E, ALA123F, ALA129E, ALA41E, ALA41F, ALA42E, ALA42F, ALA46E, ALA46F, ALA53E, ALA53F, ALA72E, ALA72F, ARG47E, ARG47F, ASN67E, ASN67F, ASP38E, ASP58E, ASP58F, ASP61E, ASP61F, CYS114E, CYS114F, CYS40E, CYS40F, GLN122E, GLN122F, GLN128E, GLN131E, GLN68E, GLN68F, GLN75E, GLN75F, GLN76E, GLN76F, GLN77E, GLN77F, GLU44E, GLU44F, GLY120E, GLY120F, GLY125E, GLY125F, GLY50E, GLY50F, GLY57E, GLY57F, GLY79F, HIS63E, HIS63F, ILE118E, ILE118F, ILE124E, ILE124F, LEU100E, LEU107E, LEU107F, LEU110E, LEU110F, LEU116E, LEU116F, LEU121E, LEU121F, LEU126E, LEU60E, LEU60F, LEU74E, LEU74F, LEU86F, LYS54E, LYS54F, MET127E, MET56E, MET56F, MET70E, MET70F, PRO117E, PRO117F, PRO39E, PRO64E, PRO64F, SER104E, SER104F, SER115E, SER115F, SER119E, SER119F, SER43E, SER43F, SER51E, SER51F, SER55E, SER55F, SER62E, SER62F, THR48E, THR48F, THR66E, THR66F, THR71E, THR71F, TYR59E, TYR59F, VAL130E, VAL45E, VAL45F, VAL49E, VAL49F, VAL52E, VAL52F, VAL69E, VAL69F, VAL73E, VAL73F, VAL78E, VAL78F, VAL83F
• E-H: ALA123E, ALA123H, ALA129H, ALA133H, ALA72E, ALA84E, GLN122E, GLN122H, GLN128E, GLN128H, GLN131E, GLN131H, GLN75E, GLN75H, GLN76E, GLN76H, GLN77E, GLN77H, GLY120E, GLY120H, GLY125E, GLY125H, GLY132H, GLY79E, GLY79H, GLY81E, ILE118H, ILE124E, ILE124H, LEU116H, LEU121E, LEU126E, LEU126H, LEU74E, LEU74H, LEU86E, LYS87E, MET127E, MET127H, PRO117H, PRO80E, PRO80H, SER115H, SER119H, SER82E, THR71E, VAL130H, VAL73E, VAL78E, VAL78H, VAL83E
• G-F: ALA84G, GLN128G, GLN75G, GLN76F, GLN76G, GLN77F, GLN77G, GLY79F, GLY79G, GLY81G, ILE118F, LEU116F, LEU121F, LEU121G, LEU74F, PRO117F, PRO80F, PRO80G, SER82G, SER85G, VAL73F, VAL78F, VAL78G, VAL83G
• G-H: ALA123G, ALA123H, ALA129G, ALA129H, ALA133G, ALA41G, ALA41H, ALA42G, ALA42H, ALA46G, ALA46H, ALA53G, ALA53H, ALA72G, ALA72H, ALA84G, ALA84H, ALA88H, ALA97G, ALA97H, ARG134G, ARG135G, ARG47G, ARG47H, ASN67G, ASN67H, ASP38H, ASP58G, ASP58H, ASP61G, ASP61H, CYS114G, CYS114H, CYS40G, CYS40H, GLN122G, GLN122H, GLN128G, GLN128H, GLN131G, GLN131H, GLN68G, GLN68H, GLN75G, GLN75H, GLN76G, GLN76H, GLN77G, GLN77H, GLU44G, GLU44H, GLU91G, GLU91H, GLY120G, GLY120H, GLY125G, GLY125H, GLY132G, GLY132H, GLY50G, GLY50H, GLY57G, GLY57H, GLY79G, GLY79H, HIS101G, HIS101H, HIS63G, HIS63H, HIS89H, ILE118G, ILE118H, ILE124G, ILE124H, LEU100G, LEU100H, LEU103H, LEU107G, LEU107H, LEU110G, LEU110H, LEU116G, LEU116H, LEU121G, LEU121H, LEU126G, LEU126H, LEU60G, LEU60H, LEU74G, LEU74H, LEU86G, LEU86H, LYS54G, LYS54H, LYS87G, LYS87H, MET127G, MET127H, MET56G, MET56H, MET70G, MET70H, PHE90G, PHE90H, PRO117G, PRO117H, PRO39G, PRO39H, PRO64G, PRO64H, PRO80G, SER104G, SER104H, SER111G, SER115G, SER115H, SER119G, SER119H, SER43G, SER43H, SER51G, SER51H, SER55G, SER55H, SER62G, SER62H, SER82G, SER82H, SER85H, THR108G, THR108H, THR48G, THR48H, THR66G, THR66H, THR71G, THR71H, TYR59G, TYR59H, VAL130G, VAL130H, VAL45G, VAL45H, VAL49G, VAL49H, VAL52G, VAL52H, VAL69G, VAL69H, VAL73G, VAL73H, VAL78G, VAL78H, VAL83G, VAL83H, VAL96H
• F-H: ALA123H, ALA129H, GLN122F, GLN122H, GLY120F, GLY120H, GLY125H, GLY79H, ILE118F, ILE118H, ILE124F, LEU116F, LEU121F, LEU126H, MET127H, PRO117F, PRO80H, SER115F, SER119H, VAL130H, VAL78H, VAL83H