1NGK

crystallographic structure of mycobacterium tuberculosis hemoglobin o

• Total interactions analyzed: 66
• Total true interactions: 33
• Strongest Interaction:
  • Chains: D-L
  • Int. Res.: 64
  • Norm. En. per Res.: -2.9008
• 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-D	0.0	0.6349	-69.2532	-68.6183	48	1	0	3052	0	13	18
A-G	0.0	35.9407	-175.776	-139.8353	62	6	4	7056	2	24	26
A-H	-7.1054	-6.3739	-74.4622	-87.9414	47	2	0	3444	1	34	29
A-L	-2.3614	37.0225	-114.425	-79.7638	43	1	1	4329	0	1	12
B-E	0.0	11.8564	-53.3728	-41.5164	46	0	0	2527	0	14	13
B-H	-3.204	16.948	-157.099	-143.355	66	12	4	7525	1	25	30
B-I	-25.191	-12.5251	-68.1266	-105.8427	48	12	0	3326	5	30	27
B-J	-10.5218	34.3713	-99.6373	-75.7878	44	4	1	3961	0	1	12
C-F	0.0	12.2173	-75.9556	-63.7383	51	3	0	3264	0	13	18
C-G	-7.4135	-10.3761	-73.3731	-91.1628	44	5	0	3323	1	31	28
C-I	0.0	6.7894	-160.253	-153.4636	65	9	4	7209	1	24	27
C-K	-14.1036	44.3791	-124.847	-94.5715	45	5	1	4700	0	1	12
D-G	-20.9838	42.0472	-122.947	-101.8836	44	6	1	4506	0	1	12
D-K	-12.4835	-14.8795	-74.6313	-101.9943	44	6	0	3263	1	31	26
D-L	-11.9807	0.1258	-173.797	-185.652	64	7	4	7076	1	23	28
E-H	-3.8688	44.5474	-102.635	-61.9563	43	2	1	4104	0	1	13
E-J	0.0	26.9366	-149.95	-123.0134	67	16	4	6920	0	25	30
E-L	-7.0654	-14.915	-72.0202	-94.0006	46	2	0	3282	0	33	28
F-I	-5.4997	44.9805	-109.426	-69.9451	45	7	1	4285	0	1	12
F-J	-6.6397	-5.6317	-72.1366	-84.408	51	6	0	3384	1	36	31
F-K	-8.7323	19.3915	-161.456	-150.7968	63	5	4	7108	1	24	27
G-H	0.0	34.2823	-23.8175	10.4648	19	1	0	1072	1	14	22
G-I	-4.544	17.3909	-34.0245	-21.1776	21	2	0	1313	4	15	22
G-K	-6.9589	18.3702	-69.903	-58.4917	26	1	0	2146	0	8	21
G-L	0.0	0.0	-0.7657	-0.7657	4	0	0	72	0	0	1
H-I	-2.6922	16.3796	-22.699	-9.0116	18	1	0	865	3	13	22
H-J	0.0	0.0	-1.8495	-1.8495	4	0	0	99	0	0	1
H-L	-4.1595	25.8403	-61.342	-39.6612	25	0	0	2068	0	8	21
I-J	-8.2936	24.4856	-68.0663	-51.8743	26	1	0	2194	0	9	20
I-K	0.0	0.0	-2.2073	-2.2073	6	1	0	112	0	0	1
J-K	-7.787	20.2592	-27.0865	-14.6143	21	3	0	1090	2	15	22
J-L	-3.052	60.9603	-20.2777	37.6306	19	2	0	932	2	12	23
K-L	-4.8875	20.5806	-24.6543	-8.9613	19	0	0	1017	2	14	22

Interface residues

• A-D: ALA119A, ALA119D, ALA120A, ALA120D, ARG110A, ARG110D, ARG72D, ARG85A, ARG85D, ASN125A, ASN125D, ASP114A, ASP114D, ASP86A, ASP86D, GLU111A, GLU111D, GLU117A, GLU117D, HIS121A, HIS121D, ILE80D, ILE83D, LEU113A, LEU113D, LEU123A, LEU123D, LEU82A, LEU82D, LEU89A, LEU89D, MET118A, MET118D, PRO127A, PRO127D, SER122A, SER122D, SER126A, SER126D, SER81A, SER81D, TRP56D, TYR115A, TYR115D, TYR55A, TYR55D, VAL124A, VAL124D
• A-G: ALA119A, ALA120A, ALA87G, ARG33G, ARG34G, ARG60A, ARG66A, ARG70A, ARG72A, ARG74A, ARG79G, ARG85G, ARG90G, ASP114A, ASP29G, ASP86G, GLN54A, GLN65A, GLU111A, GLU30G, GLU53A, GLU64A, GLU84G, GLY57A, GLY58A, GLY67A, HIS121A, HIS121G, HIS68A, HIS75A, ILE80G, ILE83G, LEU116A, LEU123A, LEU32G, LEU52A, LEU71A, LEU82G, MET118A, MET50A, MET73A, PHE128G, PHE51A, PHE5A, PHE78G, PRO127G, PRO59A, PRO69A, SER122A, SER126G, SER4A, SER63A, SER81G, THR61A, TRP56A, TYR115A, TYR55A, TYR62A, VAL124A, VAL124G, VAL31G, VAL35G
• A-H: ALA12H, ALA42H, ALA44A, ALA76A, ARG47A, ARG47H, ARG49H, ARG60H, ARG66A, ARG66H, ARG70A, ARG72A, ARG74A, ASP16H, ASP7H, GLN65A, GLN65H, GLU46A, GLU46H, GLU53H, GLU64A, GLU64H, GLY10H, GLY11H, GLY43A, GLY43H, GLY58H, GLY67A, GLY67H, HIS68A, HIS75A, LYS13H, MET50A, MET50H, MET73A, PHE78A, PRO37A, PRO59H, PRO77A, SER63A, SER63H, THR14H, THR61A, THR61H, TYR62A, TYR62H, TYR6H
• A-L: ALA119L, ALA120L, ALA76A, ALA76L, ARG70L, ARG72A, ARG72L, ARG74A, ARG74L, ARG79A, ARG79L, ARG85L, ASN125A, ASN125L, HIS121A, HIS121L, HIS75A, HIS75L, ILE80A, ILE80L, LEU123A, LEU123L, LEU71L, LEU82A, LEU82L, MET118L, MET73A, MET73L, PHE128A, PHE128L, PHE78A, PHE78L, PRO127A, PRO127L, PRO77A, PRO77L, SER122A, SER122L, SER126A, SER126L, SER81A, VAL124A, VAL124L
• B-E: ALA119B, ALA119E, ALA120B, ALA120E, ARG110B, ARG110E, ARG72E, ARG85B, ARG85E, ASN125B, ASN125E, ASP114B, ASP114E, ASP86B, GLU111B, GLU111E, GLU117B, GLU117E, HIS121B, HIS121E, ILE80B, ILE80E, LEU113B, LEU113E, LEU123B, LEU123E, LEU82B, LEU82E, LEU89B, LEU89E, MET118B, MET118E, PRO127B, PRO127E, SER122B, SER122E, SER126B, SER126E, SER81B, SER81E, TYR115B, TYR115E, TYR55B, TYR55E, VAL124B, VAL124E
• B-H: ALA119B, ALA120B, ALA87H, ARG33H, ARG34H, ARG60B, ARG66B, ARG70B, ARG72B, ARG74B, ARG79H, ARG85H, ARG90H, ASP114B, ASP29H, ASP86H, CYS91H, GLN54B, GLN65B, GLU111B, GLU117H, GLU30H, GLU53B, GLU64B, GLU84H, GLY57B, GLY58B, GLY67B, HIS121B, HIS121H, HIS68B, HIS75B, ILE80H, ILE83H, LEU116B, LEU123B, LEU32H, LEU52B, LEU71B, LEU82H, LEU89H, LYS3B, MET118B, MET50B, MET73B, PHE128H, PHE51B, PHE5B, PHE78H, PRO127H, PRO59B, PRO69B, SER122B, SER126H, SER4B, SER63B, SER81H, TRP56B, TRP88H, TYR115B, TYR55B, TYR62B, VAL124B, VAL124H, VAL31H, VAL35H
• B-I: ALA12I, ALA42I, ALA44B, ALA76B, ARG47B, ARG47I, ARG49I, ARG60I, ARG66B, ARG66I, ARG70B, ARG72B, ARG74B, ASP16I, ASP40B, GLN65B, GLN65I, GLU46B, GLU46I, GLU53I, GLU64B, GLU64I, GLY10I, GLY11I, GLY43B, GLY43I, GLY58I, GLY67B, GLY67I, HIS68B, HIS75B, LYS13I, MET50B, MET50I, MET73B, PHE78B, PRO2I, PRO37B, PRO59I, PRO77B, SER63B, SER63I, THR14I, THR61B, THR61I, TYR62B, TYR62I, TYR6I
• B-J: ALA119J, ALA120J, ALA76B, ALA76J, ARG70J, ARG72B, ARG72J, ARG74B, ARG74J, ARG79B, ARG79J, ARG85J, ASN125B, ASN125J, HIS121B, HIS121J, HIS75B, HIS75J, ILE80B, ILE80J, LEU123B, LEU123J, LEU71J, LEU82B, LEU82J, MET118J, MET73B, MET73J, PHE128B, PHE128J, PHE78B, PHE78J, PRO127B, PRO127J, PRO77B, PRO77J, SER122B, SER122J, SER126B, SER126J, SER81B, SER81J, VAL124B, VAL124J
• C-F: ALA119C, ALA119F, ALA120C, ALA120F, ARG110C, ARG110F, ARG72C, ARG72F, ARG85C, ARG85F, ASN125C, ASN125F, ASP114C, ASP114F, ASP86C, ASP86F, GLU111C, GLU111F, GLU117C, GLU117F, HIS121C, HIS121F, ILE80C, ILE80F, LEU113C, LEU113F, LEU116C, LEU123C, LEU123F, LEU82C, LEU82F, LEU89C, LEU89F, MET118C, MET118F, PRO127C, PRO127F, SER122C, SER122F, SER126C, SER126F, SER81C, SER81F, TRP56C, TRP56F, TYR115C, TYR115F, TYR55C, TYR55F, VAL124C, VAL124F
• C-G: ALA12G, ALA42G, ALA44C, ALA76C, ARG47C, ARG47G, ARG49G, ARG60G, ARG66C, ARG66G, ARG70C, ARG72C, ARG74C, ASP16G, GLN65C, GLN65G, GLU46C, GLU46G, GLU53G, GLU64C, GLU64G, GLY10G, GLY11G, GLY43C, GLY58G, GLY67C, GLY67G, HIS68C, HIS75C, LYS13G, MET50C, MET50G, MET73C, PHE78C, PRO37C, PRO59G, PRO77C, SER63C, SER63G, THR14G, THR61C, THR61G, TYR62G, TYR6G
• C-I: ALA119C, ALA120C, ALA87I, ARG33I, ARG34I, ARG60C, ARG66C, ARG70C, ARG72C, ARG74C, ARG79I, ARG85I, ARG90I, ASN125I, ASP29I, ASP86I, CYS91I, GLN25I, GLN54C, GLN65C, GLU111C, GLU28I, GLU30I, GLU53C, GLU64C, GLU84I, GLY57C, GLY58C, GLY67C, HIS121C, HIS68C, HIS75C, ILE80I, ILE83I, LEU116C, LEU123C, LEU32I, LEU52C, LEU71C, LEU82I, MET118C, MET50C, MET73C, PHE128I, PHE51C, PHE5C, PHE78I, PRO127I, PRO59C, PRO69C, SER122C, SER126I, SER4C, SER63C, SER81I, THR61C, THR94I, TRP56C, TYR115C, TYR55C, TYR62C, VAL124C, VAL124I, VAL31I, VAL35I
• C-K: ALA119K, ALA120K, ALA76C, ALA76K, ARG70C, ARG70K, ARG72C, ARG72K, ARG74C, ARG74K, ARG79C, ARG79K, ARG85K, ASN125C, ASN125K, HIS121C, HIS121K, HIS75C, HIS75K, ILE80C, ILE80K, LEU123C, LEU123K, LEU71K, LEU82C, LEU82K, MET118K, MET73C, MET73K, PHE128C, PHE128K, PHE78C, PHE78K, PRO127C, PRO127K, PRO77C, PRO77K, SER122C, SER122K, SER126C, SER126K, SER81C, SER81K, VAL124C, VAL124K
• D-G: ALA119G, ALA120G, ALA76D, ALA76G, ARG70D, ARG70G, ARG72D, ARG72G, ARG74D, ARG74G, ARG79D, ARG79G, ARG85G, ASN125D, ASN125G, HIS121D, HIS121G, HIS75D, HIS75G, ILE80D, ILE80G, LEU123D, LEU123G, LEU71G, LEU82G, MET118G, MET73D, MET73G, PHE128D, PHE128G, PHE78D, PHE78G, PRO127D, PRO127G, PRO77D, PRO77G, SER122D, SER122G, SER126D, SER126G, SER81D, SER81G, VAL124D, VAL124G
• D-K: ALA12K, ALA44D, ALA76D, ARG47D, ARG47K, ARG49K, ARG60K, ARG66D, ARG66K, ARG70D, ARG72D, ARG74D, ASP16K, GLN65D, GLN65K, GLU46D, GLU46K, GLU53K, GLU64D, GLU64K, GLY11K, GLY43D, GLY58K, GLY67D, GLY67K, HIS68D, HIS75D, LEU71D, LYS13K, MET50D, MET50K, MET73D, PHE78D, PRO37D, PRO59K, PRO77D, SER63D, SER63K, THR14K, THR61D, THR61K, TYR62D, TYR62K, TYR6K
• D-L: ALA119D, ALA120D, ALA87L, ARG110L, ARG33L, ARG34L, ARG60D, ARG66D, ARG70D, ARG72D, ARG74D, ARG79L, ARG85L, ARG90L, ASP29L, ASP86L, GLN54D, GLN65D, GLU111D, GLU117L, GLU30L, GLU53D, GLU64D, GLU84L, GLY57D, GLY58D, GLY67D, HIS121D, HIS121L, HIS68D, HIS75D, ILE80L, ILE83L, LEU116D, LEU123D, LEU32L, LEU52D, LEU71D, LEU82L, LYS3D, MET118D, MET50D, MET73D, PHE128L, PHE51D, PHE5D, PHE78L, PRO127L, PRO59D, PRO69D, SER122D, SER126L, SER4D, SER63D, SER81L, THR61D, TRP56D, TYR115D, TYR55D, TYR62D, VAL124D, VAL124L, VAL31L, VAL35L
• E-H: ALA119H, ALA120H, ALA76E, ALA76H, ARG70E, ARG70H, ARG72E, ARG72H, ARG74E, ARG74H, ARG79E, ARG79H, ARG85H, ASN125E, ASN125H, HIS121E, HIS121H, HIS75E, HIS75H, ILE80E, ILE80H, LEU123E, LEU123H, LEU71H, LEU82H, MET118H, MET73E, MET73H, PHE128E, PHE128H, PHE78E, PHE78H, PRO127E, PRO127H, PRO77E, PRO77H, SER122E, SER122H, SER126E, SER126H, SER81H, VAL124E, VAL124H
• E-J: ALA119E, ALA120E, ALA87J, ARG33J, ARG34J, ARG60E, ARG66E, ARG70E, ARG72E, ARG79J, ARG85J, ARG90J, ASP114E, ASP29J, ASP86J, CYS91J, GLN25J, GLN54E, GLN65E, GLU111E, GLU117J, GLU28J, GLU30J, GLU53E, GLU64E, GLU84J, GLY57E, GLY58E, GLY67E, HIS121E, HIS121J, HIS68E, HIS75E, ILE80J, ILE83J, LEU116E, LEU123E, LEU32J, LEU52E, LEU71E, LEU82J, LYS3E, MET118E, MET50E, MET73E, PHE128J, PHE51E, PHE5E, PRO127J, PRO59E, PRO69E, SER122E, SER126J, SER4E, SER63E, SER81J, THR61E, THR94J, TRP56E, TYR115E, TYR55E, TYR62E, TYR6E, VAL124E, VAL124J, VAL31J, VAL35J
• E-L: ALA12L, ALA42L, ALA44E, ALA76E, ARG47E, ARG47L, ARG49L, ARG60L, ARG66E, ARG66L, ARG70E, ARG72E, ARG74E, ASP16L, ASP7L, GLN65E, GLN65L, GLU46E, GLU46L, GLU53L, GLU64E, GLU64L, GLY10L, GLY11L, GLY43E, GLY43L, GLY58L, GLY67E, HIS68E, HIS75E, LYS13L, MET50E, MET50L, MET73E, PHE78E, PRO37E, PRO59L, PRO77E, SER63E, SER63L, THR14L, THR61E, THR61L, TYR62E, TYR62L, TYR6L
• F-I: ALA119I, ALA120I, ALA76F, ALA76I, ARG70F, ARG70I, ARG72F, ARG72I, ARG74F, ARG74I, ARG79F, ARG79I, ARG85I, ASN125F, ASN125I, HIS121F, HIS121I, HIS75F, HIS75I, ILE80F, ILE80I, LEU123F, LEU123I, LEU71I, LEU82F, LEU82I, MET118I, MET73F, MET73I, PHE128F, PHE128I, PHE78F, PHE78I, PRO127F, PRO127I, PRO77F, PRO77I, SER122F, SER122I, SER126F, SER126I, SER81F, SER81I, VAL124F, VAL124I
• F-J: ALA12J, ALA42F, ALA42J, ALA44F, ALA76F, ARG47F, ARG47J, ARG49J, ARG60J, ARG66F, ARG66J, ARG70F, ARG72F, ARG74F, ASP16J, ASP39F, ASP40F, ASP7J, GLN65F, GLN65J, GLU38F, GLU46F, GLU46J, GLU53J, GLU64F, GLU64J, GLY10J, GLY11J, GLY43F, GLY58J, GLY67F, GLY67J, HIS68F, HIS75F, LYS13J, MET50F, MET50J, MET73F, PHE78F, PRO2J, PRO37F, PRO59J, PRO77F, SER63F, SER63J, THR14J, THR61F, THR61J, TYR62F, TYR62J, TYR6J
• F-K: ALA119F, ALA120F, ALA87K, ARG33K, ARG34K, ARG60F, ARG66F, ARG70F, ARG72F, ARG74F, ARG79K, ARG85K, ARG90K, ASN125K, ASP29K, ASP86K, GLN54F, GLN65F, GLU111F, GLU30K, GLU53F, GLU64F, GLU84K, GLY57F, GLY58F, GLY67F, HIS121F, HIS121K, HIS68F, HIS75F, ILE80K, ILE83K, LEU116F, LEU123F, LEU32K, LEU52F, LEU71F, LEU82K, MET118F, MET50F, MET73F, PHE128K, PHE51F, PHE5F, PHE78K, PRO127K, PRO59F, PRO69F, SER122F, SER126K, SER4F, SER63F, SER81K, THR61F, THR94K, TRP56F, TYR115F, TYR55F, TYR62F, VAL124F, VAL124K, VAL31K, VAL35K
• G-H: ALA42H, ALA44H, ARG33G, ARG34G, ARG47H, ARG49H, ASP16H, ASP39G, ASP39H, ASP40H, GLU30G, GLU38G, GLU38H, GLU45H, GLU46H, GLY43H, LEU41H, MET50H, SER20H
• G-I: ALA42G, ALA44G, ARG33I, ARG34I, ARG47G, ARG49G, ASP16G, ASP39G, ASP39I, ASP40G, GLU30I, GLU38G, GLU38I, GLU45G, GLU46G, GLY43G, LEU41G, PRO37G, SER20G, TYR23G, VAL19G
• G-K: ALA76G, ALA76K, ARG66G, ARG66K, ARG70G, ARG70K, ARG74G, ARG74K, GLN65G, GLN65K, GLU64G, GLU64K, GLY67G, GLY67K, HIS68G, HIS68K, MET73G, MET73K, PRO77G, PRO77K, SER63G, SER63K, THR61G, THR61K, TYR62G, TYR62K
• G-L: ARG79G, ARG79L, PHE128G, PHE128L
• H-I: ALA42I, ALA44I, ARG33H, ARG34H, ARG47I, ARG49I, ASP16I, ASP39H, ASP39I, ASP40I, GLU30H, GLU38H, GLU38I, GLU45I, GLU46I, GLY43I, LEU41I, SER20I
• H-J: ARG79H, ARG79J, PHE128H, PHE128J
• H-L: ALA76H, ALA76L, ARG66H, ARG66L, ARG70H, ARG70L, ARG74H, ARG74L, GLN65H, GLN65L, GLU64H, GLU64L, GLY67H, GLY67L, HIS68H, HIS68L, MET73H, MET73L, PRO77H, SER63H, SER63L, THR61H, THR61L, TYR62H, TYR62L
• I-J: ALA76I, ALA76J, ARG66I, ARG66J, ARG70I, ARG70J, ARG74I, ARG74J, GLN65I, GLN65J, GLU64I, GLU64J, GLY67I, GLY67J, HIS68I, HIS68J, MET73I, MET73J, PRO77I, PRO77J, SER63I, SER63J, THR61I, THR61J, TYR62I, TYR62J
• I-K: ARG79I, ARG79K, PHE128I, PHE128K, PRO127K, SER126K
• J-K: ALA42J, ALA44J, ARG33K, ARG34K, ARG47J, ARG49J, ASP16J, ASP39J, ASP39K, ASP40J, GLU28K, GLU30K, GLU38J, GLU38K, GLU45J, GLU46J, GLY43J, LEU41J, SER20J, TYR23J, VAL19J
• J-L: ALA42L, ALA44L, ARG33J, ARG34J, ARG49L, ASP16L, ASP39J, ASP39L, ASP40L, GLU28J, GLU30J, GLU38J, GLU38L, GLU45L, GLU46L, GLY43L, LEU41L, PRO37L, SER20L
• K-L: ALA42K, ALA44K, ARG33L, ARG34L, ARG47K, ARG49K, ASP16K, ASP39K, ASP39L, ASP40K, GLU30L, GLU38K, GLU38L, GLU45K, GLU46K, GLY43K, LEU41K, MET50K, SER20K