2YJ0

x-ray structure of chemically engineered mycobacterium tuberculosis dodecin

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 56
  • Norm. En. per Res.: -3.9401
• Hub Node: B(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	-55.7305	-15.2408	-153.188	-224.1593	58	8	8	6181	2	12	8
A-C	0.0	0.0	-0.0168	-0.0168	2	0	0	2	0	2	2
A-D	-46.9762	-18.6871	-154.404	-220.0673	56	5	6	6136	2	11	8
B-C	-44.2111	-14.6777	-142.6	-201.4888	56	9	4	5431	1	13	15
B-D	-51.0792	-14.3334	-155.231	-220.6436	56	6	9	6171	2	12	8
B-E	-49.8888	-17.6925	-138.652	-206.2333	55	12	4	5323	2	13	15
B-F	0.0	0.0	-0.0104	-0.0104	2	0	0	1	0	2	2
C-E	-43.6138	-17.131	-134.561	-195.3058	56	11	4	5466	2	12	15
D-E	0.0	0.0	-0.8	-0.8	4	4	0	189	0	0	4
D-F	-43.0734	-16.8682	-140.367	-200.3086	57	7	4	5463	2	13	15
E-F	-48.7155	-18.3657	-151.938	-219.0192	58	6	6	6141	2	11	8

Interface residues

• A-B: ALA20A, ALA20B, ALA21A, ALA21B, ALA27A, ALA29A, ALA30A, ALA35A, ALA52B, ALA54B, ARG28A, ARG34A, ARG45B, ASP16B, ASP19A, ASP19B, ASP37A, ASP50B, GLN23A, GLN31A, GLN42A, GLN42B, GLN57B, GLU40A, GLY17B, GLY24A, GLY46B, GLY51B, GLY63A, HIS47B, HIS55B, ILE10A, ILE22A, ILE44A, ILE44B, LEU26A, LEU36A, LEU48B, LYS61A, MET33A, MET60A, PHE39A, PHE56B, PHE64A, PRO15B, SER14B, SER43A, SER43B, TRP38A, VAL18A, VAL18B, VAL41A, VAL41B, VAL49B, VAL53B, VAL58A, VAL58B, VAL62A
• A-C: GLU40A, GLU40C
• A-D: ALA20A, ALA20D, ALA21A, ALA27D, ALA29D, ALA30D, ALA35D, ALA52A, ALA54A, ARG34D, ARG45A, ASP16A, ASP19A, ASP19D, ASP37D, ASP50A, GLN23D, GLN31D, GLN42A, GLN42D, GLN57A, GLU40D, GLY17A, GLY24D, GLY46A, GLY51A, GLY63D, HIS47A, HIS55A, ILE10D, ILE22D, ILE44A, ILE44D, LEU26D, LEU36D, LEU48A, LYS61D, MET33D, MET60D, PHE39D, PHE56A, PHE64D, PRO15A, SER14A, SER43A, SER43D, TRP38D, VAL18A, VAL18D, VAL41A, VAL41D, VAL49A, VAL53A, VAL58A, VAL58D, VAL62D
• B-C: ALA20B, ALA21B, ALA27B, ALA29B, ALA54B, ARG28B, ARG45B, ARG65C, ARG6B, ARG6C, ASN2C, ASP16B, ASP68C, CYS59B, GLN31B, GLN42B, GLN42C, GLN57B, GLU40C, GLU67C, GLU9B, GLU9C, GLY12B, GLY17B, GLY24B, GLY25B, GLY63C, HIS3C, HIS55B, ILE10B, ILE8B, ILE8C, LEU26B, LEU66C, LYS61B, LYS61C, MET33B, MET60B, PHE56B, PHE64B, PHE64C, PRO15B, SER14B, SER1C, SER43B, THR13B, THR32B, THR4C, TRP38C, TYR5C, VAL11B, VAL58B, VAL62B, VAL62C, VAL7B, VAL7C
• B-D: ALA20B, ALA20D, ALA21B, ALA21D, ALA27B, ALA29B, ALA30B, ALA35B, ALA52D, ALA54D, ARG34B, ARG45D, ASP16D, ASP19B, ASP19D, ASP37B, ASP50D, GLN23B, GLN31B, GLN42B, GLN42D, GLN57D, GLU40B, GLY17D, GLY24B, GLY46D, GLY51D, GLY63B, HIS47D, HIS55D, ILE10B, ILE22B, ILE44B, ILE44D, LEU26B, LEU36B, LEU48D, LYS61B, MET33B, MET60B, PHE39B, PHE56D, PHE64B, PRO15D, SER43B, SER43D, TRP38B, VAL18B, VAL18D, VAL41B, VAL41D, VAL49D, VAL53D, VAL58B, VAL58D, VAL62B
• B-E: ALA20E, ALA21E, ALA27E, ALA29E, ALA30E, ALA54E, ARG28E, ARG45E, ARG65B, ARG6B, ARG6E, ASN2B, ASP16E, ASP68B, CYS59E, GLN31E, GLN42B, GLN42E, GLN57E, GLU40B, GLU67B, GLU9B, GLU9E, GLY12E, GLY17E, GLY24E, GLY25E, GLY63B, HIS3B, HIS55E, ILE10E, ILE8B, ILE8E, LEU26E, LEU66B, LYS61B, LYS61E, MET33E, MET60E, PHE56E, PHE64B, PHE64E, PRO15E, SER14E, THR13E, THR32E, THR4B, TRP38B, TYR5B, VAL11E, VAL58E, VAL62B, VAL62E, VAL7B, VAL7E
• B-F: GLU40B, GLU40F
• C-E: ALA20C, ALA21C, ALA27C, ALA29C, ALA54C, ARG28C, ARG45C, ARG65E, ARG6C, ARG6E, ASN2E, ASP16C, ASP68E, CYS59C, GLN31C, GLN42C, GLN42E, GLN57C, GLU40E, GLU67E, GLU9C, GLU9E, GLY12C, GLY24C, GLY25C, GLY63E, HIS3E, HIS47C, HIS55C, ILE10C, ILE8C, ILE8E, LEU26C, LEU66E, LYS61C, LYS61E, MET33C, MET60C, PHE56C, PHE64C, PHE64E, PRO15C, SER14C, SER1E, SER43C, THR13C, THR32C, THR4E, TRP38E, TYR5E, VAL11C, VAL58C, VAL62C, VAL62E, VAL7C, VAL7E
• D-E: ARG45D, ARG45E, SER43D, SER43E
• D-F: ALA20D, ALA21D, ALA27D, ALA29D, ALA54D, ARG28D, ARG45D, ARG65F, ARG6D, ARG6F, ASN2F, ASP16D, ASP68F, CYS59D, GLN23D, GLN31D, GLN42D, GLN42F, GLN57D, GLU40F, GLU67F, GLU9D, GLU9F, GLY12D, GLY24D, GLY25D, GLY63F, HIS3F, HIS55D, ILE10D, ILE22D, ILE8D, ILE8F, LEU26D, LEU66F, LYS61D, LYS61F, MET33D, MET60D, PHE56D, PHE64D, PHE64F, PRO15D, SER14D, SER1F, SER43D, THR13D, THR32D, THR4F, TRP38F, TYR5F, VAL11D, VAL58D, VAL62D, VAL62F, VAL7D, VAL7F
• E-F: ALA20E, ALA20F, ALA21E, ALA21F, ALA27F, ALA29F, ALA30F, ALA35F, ALA52E, ALA54E, ARG34F, ARG45E, ARG65F, ASP16E, ASP19E, ASP19F, ASP37F, ASP50E, GLN23F, GLN31F, GLN42E, GLN42F, GLN57E, GLU40F, GLY17E, GLY24F, GLY46E, GLY51E, GLY63F, HIS47E, HIS55E, ILE10F, ILE22F, ILE44E, ILE44F, LEU26F, LEU36F, LEU48E, LYS61F, MET33F, MET60F, PHE39F, PHE56E, PHE64F, PRO15E, SER14E, SER43E, SER43F, TRP38F, VAL18E, VAL18F, VAL41E, VAL41F, VAL49E, VAL53E, VAL58E, VAL58F, VAL62F