3ONR

crystal structure of the calcium chelating immunodominant antigen, calcium dodecin (rv0379),from mycobacterium tuberculosis with a novel calcium-binding site

• Total interactions analyzed: 66
• Total true interactions: 33
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 53
  • Norm. En. per Res.: -4.7205
• Hub Node: A(5)

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	-60.2249	1.0195	-163.38	-222.5853	53	12	7	6482	0	13	15
A-C	-55.9338	2.5358	-184.424	-237.822	53	10	7	6636	0	11	15
A-G	-62.7844	-5.2646	-149.356	-217.405	65	11	8	6762	5	20	19
A-H	0.0	0.0	-3.0408	-3.0408	4	0	0	179	0	2	2
A-L	-46.826	0.0848	-160.567	-207.3082	64	6	11	7032	2	20	19
B-C	-74.0327	1.7998	-177.953	-250.1859	53	12	6	6635	0	12	15
B-D	-47.039	2.7901	-124.771	-169.0199	52	5	7	5091	6	19	19
B-F	0.0	0.0	-0.0078	-0.0078	2	0	0	1	0	2	4
B-K	-52.4821	-0.7715	-120.676	-173.9296	59	9	10	5556	5	20	20
B-L	0.0	0.0	-0.9044	-0.9044	4	0	0	113	0	2	2
C-D	0.0	0.0	-2.1167	-2.1167	4	0	0	164	0	2	2
C-F	-63.2827	4.3915	-160.054	-218.9452	66	9	11	6850	6	19	18
C-G	0.0	0.0	-0.0083	-0.0083	2	0	0	1	0	0	4
C-H	-73.9807	-3.5558	-153.024	-230.5605	61	9	10	6922	6	19	18
D-E	-53.1149	7.7844	-168.958	-214.2885	54	10	7	6309	0	12	14
D-F	-56.6195	1.6745	-174.361	-229.306	54	11	7	6552	0	12	15
D-K	-45.0611	-2.2724	-106.894	-154.2275	52	5	7	4827	5	18	19
E-F	-58.6669	2.2666	-170.382	-226.7823	55	12	6	6315	0	12	15
E-I	-50.0738	6.9589	-181.081	-224.1959	69	9	12	7520	5	18	18
E-J	-46.8481	0.222	-124.516	-171.142	58	5	10	5694	2	20	19
E-K	0.0	0.0	-0.49	-0.49	4	0	0	87	0	2	2
F-H	-52.3665	1.3535	-135.038	-186.051	62	19	8	6538	5	18	19
F-I	0.0	0.0	-4.3265	-4.3265	4	0	0	177	0	2	2
G-H	-66.1764	3.6889	-172.77	-235.2574	54	12	7	6436	0	12	14
G-I	-58.0511	0.1984	-176.496	-234.3487	53	12	5	6654	0	13	15
G-J	0.0	0.0	-3.5383	-3.5383	4	1	0	187	0	2	2
G-L	-59.0489	9.368	-165.526	-215.2069	65	5	10	6875	6	19	18
H-I	-59.9135	5.8755	-172.83	-226.868	53	9	6	6416	0	12	14
I-J	-54.9697	-5.1161	-119.416	-179.5017	56	5	7	5160	6	20	19
I-L	0.0	0.0	-0.0109	-0.0109	2	0	0	1	0	2	4
J-K	-61.0666	8.0226	-160.618	-213.662	54	14	6	6013	0	11	14
J-L	-60.356	6.7411	-167.635	-221.2499	56	7	6	6149	0	13	15
K-L	-62.5811	1.6763	-178.491	-239.3958	57	11	7	6530	0	12	15

Interface residues

• A-B: ALA20A, ALA20B, ALA21B, ALA22B, ALA24B, ALA28B, ALA38B, ALA46A, ALA50A, ARG29B, ARG36B, ARG39B, ARG56A, ASP33B, ASP34B, ASP44A, ASP48A, GLN19A, GLN19B, GLN26B, GLN43A, GLN43B, GLU18A, GLU18B, GLU23B, GLU42A, GLU42B, GLU60B, GLY51A, ILE35B, ILE41B, ILE53A, ILE57A, ILE57B, LEU59B, LYS52A, MET45A, PRO14A, SER13A, SER16A, SER16B, SER49A, THR15A, THR54A, TRP17A, TRP17B, TYR55A, VAL25B, VAL37B, VAL40A, VAL40B, VAL47A, VAL61B
• A-C: ALA20A, ALA20C, ALA21A, ALA22A, ALA24A, ALA28A, ALA38A, ALA46C, ALA50C, ARG29A, ARG36A, ARG39A, ARG56C, ASP33A, ASP34A, ASP44C, ASP48C, GLN19A, GLN19C, GLN26A, GLN43A, GLN43C, GLU18A, GLU18C, GLU23A, GLU42A, GLU42C, GLU60A, GLY51C, ILE35A, ILE41A, ILE53C, ILE57A, ILE57C, LEU59A, LYS52C, MET45C, PRO14C, SER13C, SER16A, SER16C, SER49C, THR15C, THR54C, TRP17A, TRP17C, TYR55C, VAL25A, VAL37A, VAL40A, VAL40C, VAL47C, VAL61A
• A-G: ALA20G, ALA21G, ALA22G, ALA24G, ALA28G, ARG27G, ARG29G, ARG36A, ARG39A, ARG56G, ARG66A, ARG66G, ASP30G, ASP33G, ASP44G, ASP8A, ASP8G, GLN19G, GLN26G, GLN69A, GLN69G, GLU23G, GLU42G, GLU60A, GLU60G, GLY11G, ILE10G, ILE35G, ILE41A, ILE41G, ILE57G, ILE7A, ILE7G, ILE9G, LEU59G, LEU71A, LEU71G, LYS58G, LYS5A, LYS5G, LYS64A, MET65A, PHE63A, PHE63G, PRO14G, PRO67A, PRO70A, PRO70G, SER13G, SER2A, SER31G, SER62A, SER68A, THR12G, THR54G, TYR4A, VAL1A, VAL25G, VAL32G, VAL37A, VAL3A, VAL61A, VAL61G, VAL6A, VAL6G
• A-H: ARG39A, ARG39H, VAL37A, VAL37H
• A-L: ALA20A, ALA21A, ALA22A, ALA24A, ALA28A, ARG27A, ARG29A, ARG36L, ARG39L, ARG56A, ARG66L, ASP30A, ASP33A, ASP34A, ASP8A, ASP8L, GLN19A, GLN26A, GLN69A, GLN69L, GLU23A, GLU42A, GLU60A, GLU60L, GLY11A, ILE10A, ILE35A, ILE41A, ILE41L, ILE57A, ILE7A, ILE7L, ILE9A, LEU59A, LEU71L, LYS58A, LYS5A, LYS5L, LYS64L, MET65L, PHE63A, PHE63L, PRO14A, PRO67L, PRO70A, PRO70L, SER13A, SER2L, SER31A, SER62A, SER62L, SER68L, THR12A, THR54A, TYR4L, VAL1L, VAL25A, VAL32A, VAL37L, VAL3L, VAL61A, VAL61L, VAL6A, VAL6L
• B-C: ALA20B, ALA20C, ALA21C, ALA22C, ALA24C, ALA28C, ALA38C, ALA46B, ALA50B, ARG29C, ARG36C, ARG39C, ARG56B, ASP33C, ASP34C, ASP44B, ASP48B, GLN19B, GLN19C, GLN26C, GLN43B, GLN43C, GLU18B, GLU18C, GLU23C, GLU42B, GLU42C, GLU60C, GLY51B, ILE35C, ILE41C, ILE53B, ILE57B, ILE57C, LEU59C, LYS52B, MET45B, PRO14B, SER13B, SER16B, SER16C, SER49B, THR15B, THR54B, TRP17B, TRP17C, TYR55B, VAL25C, VAL37C, VAL40B, VAL40C, VAL47B, VAL61C
• B-D: ALA20B, ALA21B, ALA22B, ALA24B, ALA28B, ARG27B, ARG36D, ARG39D, ARG56B, ARG66D, ASP44B, ASP8B, ASP8D, GLN26B, GLU23B, GLU42B, GLU60B, GLU60D, GLY11B, ILE10B, ILE41B, ILE41D, ILE57B, ILE7B, ILE7D, ILE9B, LEU59B, LEU71B, LYS58B, LYS5B, LYS5D, LYS64D, MET65D, PHE63B, PHE63D, PRO14B, PRO67D, SER13B, SER2D, SER31B, SER62D, SER68D, THR12B, THR54B, TYR4D, VAL25B, VAL37D, VAL3D, VAL61B, VAL61D, VAL6B, VAL6D
• B-F: GLU42B, GLU42F
• B-K: ALA20K, ALA21K, ALA22K, ALA24K, ALA28K, ALA46K, ARG27K, ARG29K, ARG36B, ARG39B, ARG56K, ASP30K, ASP44K, ASP8B, ASP8K, GLN19K, GLN26K, GLN69B, GLU23K, GLU42K, GLU60B, GLU60K, GLY11K, ILE10K, ILE35K, ILE41B, ILE41K, ILE57K, ILE7B, ILE7K, ILE9K, LEU59K, LEU71B, LYS58K, LYS5B, LYS5K, LYS64B, MET65B, PHE63B, PHE63K, PRO14K, PRO67B, PRO67K, PRO70B, SER13K, SER2B, SER31K, SER62B, THR12K, THR54K, TYR4B, VAL25K, VAL32K, VAL37B, VAL3B, VAL61B, VAL61K, VAL6B, VAL6K
• B-L: ARG39B, ARG39L, VAL37B, VAL37L
• C-D: ARG39C, ARG39D, VAL37C, VAL37D
• C-F: ALA20F, ALA21F, ALA22F, ALA24F, ALA28F, ARG27F, ARG29F, ARG36C, ARG39C, ARG56F, ARG66C, ARG66F, ASP30F, ASP33F, ASP44F, ASP8C, ASP8F, GLN19F, GLN26F, GLN69C, GLN69F, GLU23F, GLU42F, GLU60C, GLU60F, GLY11F, ILE10F, ILE35F, ILE41C, ILE41F, ILE57F, ILE7C, ILE7F, ILE9F, LEU59F, LEU71C, LEU71F, LYS58F, LYS5C, LYS5F, LYS64C, MET65C, PHE63C, PHE63F, PRO14F, PRO67C, PRO67F, PRO70C, PRO70F, SER13F, SER2C, SER31F, SER62C, SER68C, SER68F, THR12F, THR54F, TYR4C, VAL25F, VAL32F, VAL37C, VAL3C, VAL61C, VAL61F, VAL6C, VAL6F
• C-G: GLU42C, GLU42G
• C-H: ALA20C, ALA21C, ALA22C, ALA24C, ALA28C, ARG27C, ARG29C, ARG36H, ARG39H, ARG56C, ARG66H, ASP30C, ASP44C, ASP8C, ASP8H, GLN26C, GLN69C, GLN69H, GLU23C, GLU42C, GLU60C, GLU60H, GLY11C, ILE10C, ILE35C, ILE41C, ILE41H, ILE57C, ILE7C, ILE7H, ILE9C, LEU59C, LEU71C, LEU71H, LYS58C, LYS5C, LYS5H, LYS64H, MET65H, PHE63C, PHE63H, PRO67H, PRO70C, PRO70H, SER13C, SER2H, SER31C, SER62H, SER68H, THR12C, THR54C, TYR4H, VAL1H, VAL25C, VAL32C, VAL37H, VAL3H, VAL61C, VAL61H, VAL6C, VAL6H
• D-E: ALA20D, ALA20E, ALA21E, ALA22E, ALA24E, ALA28E, ALA38E, ALA46D, ALA50D, ARG29E, ARG36E, ARG39E, ARG56D, ASP33E, ASP34E, ASP44D, ASP48D, GLN19D, GLN19E, GLN26E, GLN43D, GLN43E, GLU18D, GLU18E, GLU23E, GLU42D, GLU42E, GLU60E, GLY51D, ILE35E, ILE41E, ILE53D, ILE57D, ILE57E, LEU59E, LYS52D, MET45D, PRO14D, SER13D, SER16D, SER16E, SER49D, THR15D, THR54D, TRP17D, TRP17E, TYR55D, TYR55E, VAL25E, VAL37E, VAL40D, VAL40E, VAL47D, VAL61E
• D-F: ALA20D, ALA20F, ALA21D, ALA22D, ALA24D, ALA28D, ALA38D, ALA46F, ALA50F, ARG27D, ARG29D, ARG36D, ARG39D, ARG56F, ASP33D, ASP34D, ASP44F, ASP48F, GLN19D, GLN19F, GLN26D, GLN43D, GLN43F, GLU18D, GLU18F, GLU23D, GLU42D, GLU42F, GLU60D, GLY51F, ILE35D, ILE41D, ILE53F, ILE57D, ILE57F, LEU59D, LYS52F, MET45F, PRO14F, SER13F, SER16D, SER16F, SER49F, THR15F, THR54F, TRP17D, TRP17F, TYR55F, VAL25D, VAL37D, VAL40D, VAL40F, VAL47F, VAL61D
• D-K: ALA20D, ALA21D, ALA22D, ALA24D, ALA28D, ARG27D, ARG36K, ARG39K, ARG56D, ARG66K, ASP30D, ASP44D, ASP8D, ASP8K, GLN26D, GLU23D, GLU42D, GLU60D, GLU60K, GLY11D, ILE10D, ILE41D, ILE41K, ILE57D, ILE7D, ILE7K, ILE9D, LEU59D, LYS58D, LYS5D, LYS5K, LYS64K, MET65K, PHE63D, PHE63K, PRO14D, PRO67K, SER13D, SER2K, SER31D, SER62K, SER68K, THR12D, THR54D, TYR4K, VAL25D, VAL37K, VAL3K, VAL61D, VAL61K, VAL6D, VAL6K
• E-F: ALA20E, ALA20F, ALA21F, ALA22F, ALA24F, ALA28F, ALA38F, ALA46E, ALA50E, ARG29F, ARG36F, ARG39F, ARG56E, ASP33F, ASP34F, ASP44E, ASP48E, GLN19E, GLN19F, GLN26F, GLN43E, GLN43F, GLU18E, GLU18F, GLU23F, GLU42E, GLU42F, GLU60F, GLY51E, ILE35F, ILE41F, ILE53E, ILE57E, ILE57F, ILE9F, LEU59F, LYS52E, LYS58E, MET45E, PRO14E, SER13E, SER16E, SER16F, SER49E, THR15E, THR54E, TRP17E, TRP17F, TYR55E, VAL25F, VAL37F, VAL40E, VAL40F, VAL47E, VAL61F
• E-I: ALA20E, ALA21E, ALA22E, ALA24E, ALA28E, ARG27E, ARG29E, ARG39I, ARG56E, ARG66E, ARG66I, ASP30E, ASP33E, ASP44E, ASP8E, ASP8I, GLN19E, GLN26E, GLN69E, GLN69I, GLU23E, GLU42E, GLU60E, GLU60I, GLY11E, ILE10E, ILE35E, ILE41E, ILE41I, ILE57E, ILE7E, ILE7I, ILE9E, LEU59E, LEU71E, LEU71I, LYS58E, LYS5E, LYS5I, LYS64I, MET65I, PHE63E, PHE63I, PRO14E, PRO67E, PRO67I, PRO70E, PRO70I, SER13E, SER2I, SER31E, SER62E, SER62I, SER68E, SER68I, THR12E, THR15E, THR54E, TYR4I, TYR55E, VAL1I, VAL25E, VAL32E, VAL37I, VAL3I, VAL61E, VAL61I, VAL6E, VAL6I
• E-J: ALA20J, ALA21J, ALA22J, ALA24J, ALA28J, ARG27J, ARG29J, ARG36E, ARG39E, ARG56J, ASP30J, ASP33J, ASP8E, ASP8J, GLN19J, GLN26J, GLN69E, GLN69J, GLU23J, GLU42J, GLU60E, GLU60J, GLY11J, ILE10J, ILE35J, ILE41E, ILE41J, ILE57J, ILE7E, ILE7J, ILE9J, LEU59J, LEU71E, LYS58J, LYS5E, LYS5J, LYS64E, MET65E, PHE63E, PHE63J, PRO14J, PRO67E, PRO70E, SER13J, SER2E, SER31J, SER62E, THR12J, THR54J, TYR4E, VAL25J, VAL32J, VAL37E, VAL3E, VAL61E, VAL61J, VAL6E, VAL6J
• E-K: ARG39E, ARG39K, VAL37E, VAL37K
• F-H: ALA20H, ALA21H, ALA22H, ALA24H, ALA28H, ARG27H, ARG29H, ARG39F, ARG56H, ARG66F, ASP30H, ASP44H, ASP8F, ASP8H, GLN19H, GLN26H, GLN69H, GLU23H, GLU42H, GLU60F, GLU60H, GLY11H, ILE10H, ILE35H, ILE41F, ILE41H, ILE57H, ILE7F, ILE7H, ILE9H, LEU59H, LEU71F, LEU71H, LYS58H, LYS5F, LYS5H, LYS64F, MET65F, MET65H, PHE63F, PHE63H, PRO14H, PRO67F, PRO70F, PRO70H, SER13H, SER2F, SER31H, SER62F, SER62H, THR12H, THR54H, TYR4F, VAL1F, VAL25H, VAL32H, VAL37F, VAL3F, VAL61F, VAL61H, VAL6F, VAL6H
• F-I: ARG39F, ARG39I, VAL37F, VAL37I
• G-H: ALA20G, ALA20H, ALA21H, ALA22H, ALA24H, ALA28H, ALA38H, ALA46G, ALA50G, ARG29H, ARG36H, ARG39H, ARG56G, ASP33H, ASP34H, ASP44G, ASP48G, GLN19G, GLN19H, GLN26H, GLN43G, GLN43H, GLU18G, GLU18H, GLU23H, GLU42G, GLU42H, GLU60H, GLY51G, ILE35H, ILE41H, ILE53G, ILE57G, ILE57H, LEU59H, LYS52G, MET45G, PRO14G, SER13G, SER16G, SER16H, SER49G, THR15G, THR54G, TRP17G, TRP17H, TYR55G, TYR55H, VAL25H, VAL37H, VAL40G, VAL40H, VAL47G, VAL61H
• G-I: ALA20G, ALA20I, ALA21G, ALA22G, ALA24G, ALA38G, ALA46I, ALA50I, ARG29G, ARG36G, ARG39G, ARG56I, ASP33G, ASP34G, ASP44I, ASP48I, GLN19G, GLN19I, GLN26G, GLN43G, GLN43I, GLU18G, GLU18I, GLU23G, GLU42G, GLU42I, GLU60G, GLY51I, ILE35G, ILE41G, ILE53I, ILE57G, ILE57I, ILE9G, LEU59G, LYS52I, MET45I, PRO14I, SER13I, SER16G, SER16I, SER49I, THR15I, THR54I, TRP17G, TRP17I, TYR55I, VAL25G, VAL37G, VAL40G, VAL40I, VAL47I, VAL61G
• G-J: ARG39G, ARG39J, VAL37G, VAL37J
• G-L: ALA20L, ALA21L, ALA22L, ALA24L, ALA28L, ARG27L, ARG29L, ARG36G, ARG39G, ARG56L, ARG66G, ARG66L, ASP30L, ASP44L, ASP8G, ASP8L, GLN19L, GLN26L, GLN69G, GLN69L, GLU23L, GLU42L, GLU60G, GLU60L, GLY11L, ILE10L, ILE35L, ILE41G, ILE41L, ILE57L, ILE7G, ILE7L, ILE9L, LEU59L, LEU71G, LEU71L, LYS58L, LYS5G, LYS5L, LYS64G, MET65G, PHE63G, PHE63L, PRO14L, PRO67G, PRO70G, PRO70L, SER13L, SER2G, SER31L, SER62G, SER62L, SER68G, THR12L, THR54L, TYR4G, VAL1G, VAL25L, VAL32L, VAL37G, VAL3G, VAL61G, VAL61L, VAL6G, VAL6L
• H-I: ALA20H, ALA20I, ALA21I, ALA22I, ALA24I, ALA28I, ALA38I, ALA46H, ALA50H, ARG29I, ARG36I, ARG39I, ARG56H, ASP33I, ASP34I, ASP44H, ASP48H, GLN19H, GLN19I, GLN26I, GLN43H, GLN43I, GLU18H, GLU18I, GLU23I, GLU42H, GLU42I, GLU60I, GLY51H, ILE35I, ILE41I, ILE53H, ILE57H, ILE57I, LEU59I, LYS52H, MET45H, PRO14H, SER13H, SER16H, SER16I, SER49H, THR15H, THR54H, TRP17H, TRP17I, TYR55H, VAL25I, VAL37I, VAL40H, VAL40I, VAL47H, VAL61I
• I-J: ALA20I, ALA21I, ALA22I, ALA24I, ALA28I, ARG27I, ARG36J, ARG39J, ARG56I, ARG66J, ASP30I, ASP44I, ASP8I, ASP8J, GLN26I, GLN69I, GLN69J, GLU23I, GLU42I, GLU60I, GLU60J, GLY11I, ILE10I, ILE41I, ILE41J, ILE57I, ILE7I, ILE7J, ILE9I, LEU59I, LEU71I, LYS58I, LYS5I, LYS5J, LYS64J, MET65J, PHE63I, PHE63J, PRO14I, PRO67J, PRO70I, SER13I, SER2J, SER31I, SER62J, SER68J, THR12I, THR54I, TYR4J, VAL25I, VAL32I, VAL37J, VAL3J, VAL61J, VAL6I, VAL6J
• I-L: GLU42I, GLU42L
• J-K: ALA20J, ALA20K, ALA21K, ALA22K, ALA24K, ALA28K, ALA38K, ALA46J, ALA50J, ARG29K, ARG36K, ARG39K, ARG56J, ASP33K, ASP34K, ASP44J, ASP48J, GLN19J, GLN19K, GLN26K, GLN43J, GLN43K, GLU18J, GLU18K, GLU23K, GLU42J, GLU42K, GLU60K, GLY51J, ILE35K, ILE41K, ILE53J, ILE57J, ILE57K, ILE9K, LEU59K, LYS52J, MET45J, PRO14J, SER13J, SER16J, SER16K, SER49J, THR15J, THR54J, TRP17J, TRP17K, TYR55J, VAL25K, VAL37K, VAL40J, VAL40K, VAL47J, VAL61K
• J-L: ALA20J, ALA20L, ALA21J, ALA22J, ALA24J, ALA28J, ALA38J, ALA46L, ALA50L, ARG27J, ARG29J, ARG36J, ARG39J, ARG56L, ASP33J, ASP34J, ASP44L, ASP48L, GLN19J, GLN19L, GLN26J, GLN43J, GLN43L, GLU18J, GLU18L, GLU23J, GLU42J, GLU42L, GLU60J, GLY51L, ILE35J, ILE41J, ILE41L, ILE53L, ILE57J, ILE57L, LEU59J, LYS52L, LYS58L, MET45L, PRO14L, SER13L, SER16J, SER16L, SER49L, THR15L, THR54L, TRP17J, TRP17L, TYR55L, VAL25J, VAL37J, VAL40J, VAL40L, VAL47L, VAL61J
• K-L: ALA20K, ALA20L, ALA21L, ALA22L, ALA24L, ALA28L, ALA38L, ALA46K, ALA50K, ARG29L, ARG36L, ARG39L, ARG56K, ASP33L, ASP34L, ASP44K, ASP48K, GLN19K, GLN19L, GLN26L, GLN43K, GLN43L, GLU18K, GLU18L, GLU23L, GLU42K, GLU42L, GLU60L, GLY51K, ILE35L, ILE41K, ILE41L, ILE53K, ILE57K, ILE57L, ILE9L, LEU59L, LYS52K, LYS58K, LYS58L, MET45K, PRO14K, SER13K, SER16K, SER16L, SER49K, THR15K, THR54K, TRP17K, TRP17L, TYR55K, VAL25L, VAL37L, VAL40K, VAL40L, VAL47K, VAL61L