3DKU

crystal structure of nudix hydrolase orf153, ymfb, from escherichia coli k-1

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 121
  • Norm. En. per Res.: -4.7831
• 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	-99.4197	-20.6807	-458.649	-578.7495	121	19	7	18220	1	33	17
A-C	-29.5377	-38.676	-119.658	-187.8716	57	11	0	4161	3	18	17
A-D	0.0	0.0	-1.9845	-1.9845	13	0	0	237	0	3	4
A-F	-6.691	-41.143	-13.8449	-61.679	31	1	0	677	5	10	7
B-D	0.0	-9.0872	-65.498	-74.5852	35	0	0	2777	0	9	7
C-F	0.0	-2.4624	-0.0807	-2.5431	4	0	0	32	0	1	2
D-E	0.0	0.0	-7.9225	-7.9225	15	0	0	382	0	7	3
D-F	-86.3525	-15.6801	-449.832	-551.8646	124	17	8	17973	0	32	16
D-G	0.0	12.4926	-6.896	5.5966	23	0	0	475	0	2	6
E-F	-23.1988	13.1268	-66.4949	-76.5669	32	4	1	2372	0	12	16
E-G	-17.5746	-72.465	-114.247	-204.2866	57	18	0	4201	3	20	15
E-H	-16.991	13.4235	-89.4905	-93.058	50	3	0	3352	0	9	19
F-G	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	0
G-H	0.0	0.0	-0.8828	-0.8828	13	0	0	109	0	4	6

Interface residues

• A-B: ALA124A, ALA124B, ALA40A, ALA40B, ALA47A, ALA47B, ALA73A, ALA73B, ARG128A, ARG128B, ARG135A, ARG135B, ARG50A, ARG50B, ARG67A, ARG67B, ARG81A, ARG81B, ASN145A, ASN145B, ASP143A, ASP143B, ASP41A, ASP41B, CYS129B, GLN134A, GLN134B, GLN70A, GLN70B, GLU125A, GLU125B, GLU139A, GLU139B, GLU39A, GLU39B, GLU42A, GLU42B, GLU46A, GLU46B, GLY142A, GLY142B, HIS37A, HIS37B, HIS5A, HIS5B, HIS69A, HIS69B, ILE141A, ILE141B, ILE66A, ILE66B, ILE72A, ILE72B, LEU122A, LEU122B, LEU138A, LEU138B, LEU38A, LEU38B, LEU44A, LEU44B, LEU80A, LEU80B, LEU83A, LEU83B, LYS3A, LYS3B, LYS76A, LYS76B, MET140A, MET140B, MET1A, MET1B, MET68A, MET68B, PHE144A, PHE144B, PHE148A, PHE2A, PHE2B, PHE65A, PHE65B, PHE79A, PHE79B, PHE82A, PHE82B, PHE84A, PHE84B, PRO121A, PRO121B, PRO137A, PRO137B, PRO147A, PRO147B, PRO4A, PRO4B, PRO78A, PRO78B, SER120A, SER120B, SER126B, THR43A, THR43B, THR77A, THR77B, THR7A, THR7B, TRP146A, TRP146B, TRP71A, TRP71B, TYR136A, TYR136B, VAL123A, VAL123B, VAL45A, VAL45B, VAL6A, VAL6B, VAL8A, VAL8B
• A-C: ALA29A, ALA29C, ARG105A, ARG105C, ASP102A, ASP102C, CYS103A, CYS103C, CYS104A, CYS104C, CYS92A, CYS92C, GLN90A, GLN90C, GLN95A, GLN95C, GLU111A, GLU111C, GLU15A, GLU15C, GLU22A, GLU22C, GLU23A, GLU23C, GLY57A, GLY57C, HIS97A, HIS97C, ILE101A, ILE101C, ILE58A, ILE58C, ILE91A, ILE91C, LEU19A, LYS17A, LYS17C, PRO93A, PRO93C, PRO96A, PRO96C, SER99A, SER99C, THR24A, THR24C, THR56A, THR56C, THR94A, THR94C, TRP106A, TRP106C, TRP31A, TRP31C, VAL107A, VAL107C, VAL20A, VAL20C
• A-D: ARG128D, ARG135A, ARG67D, GLN131D, GLN134A, GLN134D, GLU125D, GLY133A, HIS64A, LEU113D, PRO137A, SER132D, TYR136A
• A-F: ALA109A, ALA60F, ARG135A, ASN145F, ASP143F, GLN131A, GLN134A, GLN61F, GLN63A, GLN63F, GLN90A, GLU110A, GLU139F, GLU15A, GLU87A, GLU87F, GLU89A, GLU89F, GLY133A, GLY16A, HIS13A, HIS64A, HIS64F, LEU113A, LEU138F, PHE144F, PRO137F, SER132A, THR149F, TRP146F, TYR136A
• B-D: ALA109D, ALA115D, ALA124D, ALA85B, ARG128D, ARG135B, CYS129B, GLN114D, GLN131B, GLN131D, GLN134B, GLN63B, GLU110D, GLU111D, GLU87B, GLU89B, GLY133B, GLY16D, HIS13B, HIS64B, ILE112D, ILE127D, ILE66B, LEU113D, MET140B, PHE18B, PHE18D, PHE65B, PRO137B, SER108D, SER116D, SER132B, SER132D, TYR130B, TYR136B
• C-F: GLN90F, GLU89F, HIS97C, TRP53C
• D-E: ALA60E, ASP75D, GLN61E, GLN95E, GLY151E, GLY57E, HIS5D, HIS97E, ILE58E, ILE72D, LYS76D, PRO74D, SER59E, THR77D, TRP53E
• D-F: ALA124D, ALA124F, ALA40D, ALA40F, ALA47D, ALA47F, ALA73D, ALA73F, ARG128D, ARG128F, ARG135D, ARG135F, ARG50D, ARG50F, ARG67D, ARG67F, ARG81D, ARG81F, ASN145D, ASN145F, ASP143D, ASP143F, ASP41D, ASP41F, GLN134D, GLN134F, GLN70D, GLN70F, GLU125D, GLU125F, GLU139D, GLU139F, GLU39D, GLU39F, GLU42D, GLU42F, GLU46D, GLU46F, GLY142D, GLY142F, GLY36D, GLY36F, HIS37D, HIS37F, HIS5D, HIS5F, HIS69D, HIS69F, ILE141D, ILE141F, ILE66D, ILE66F, ILE72D, ILE72F, LEU122D, LEU122F, LEU138D, LEU138F, LEU38D, LEU38F, LEU44D, LEU44F, LEU80D, LEU80F, LEU83D, LEU83F, LYS3D, LYS3F, LYS76D, LYS76F, MET140D, MET140F, MET1D, MET1F, MET68D, MET68F, PHE144D, PHE144F, PHE148D, PHE148F, PHE2D, PHE2F, PHE65D, PHE65F, PHE79D, PHE79F, PHE82D, PHE82F, PHE84D, PHE84F, PRO121D, PRO121F, PRO137D, PRO137F, PRO147D, PRO147F, PRO4D, PRO4F, PRO74D, PRO78D, PRO78F, SER120D, SER120F, SER126D, SER126F, THR43D, THR43F, THR77D, THR77F, THR7D, THR7F, TRP146D, TRP146F, TRP71D, TRP71F, TYR136D, TYR136F, VAL123D, VAL123F, VAL45D, VAL45F, VAL6D, VAL6F, VAL8F
• D-G: ALA29D, ALA60G, ASN26D, ASP100D, ASP75D, CYS92G, GLN61G, GLN90G, GLU22D, GLU89G, GLY27D, GLY57G, ILE25D, ILE58G, ILE91G, LEU88G, LYS28D, PRO93G, SER59G, SER99D, THR24D, TRP53G, VAL152G
• E-F: ALA40F, ALA47F, ALA48F, ALA49F, ARG50F, ASN145E, ASP41E, ASP41F, ASP98F, GLN61E, GLU39F, GLU42F, GLU46E, GLU46F, GLU51F, GLU54F, GLY151E, HIS97F, LEU38F, LYS150E, PHE148E, PHE148F, PRO147E, PRO147F, THR149E, THR149F, THR43F, TRP146E, TRP146F, TRP53F, VAL152E, VAL45F
• E-G: ALA29E, ALA29G, ARG105E, ARG105G, ASP100G, ASP102E, ASP102G, ASP98E, CYS103E, CYS103G, CYS104E, CYS104G, CYS92E, CYS92G, GLN90E, GLN90G, GLN95E, GLN95G, GLU111E, GLU111G, GLU15E, GLU15G, GLU22E, GLU22G, GLU23E, GLU23G, GLY57E, GLY57G, HIS97E, HIS97G, ILE101E, ILE101G, ILE58E, ILE58G, ILE91E, ILE91G, LYS17E, LYS17G, PRO93E, PRO93G, PRO96E, PRO96G, SER99E, SER99G, THR24E, THR24G, THR56E, THR56G, THR94E, THR94G, TRP106E, TRP106G, TRP31E, TRP31G, VAL107E, VAL107G, VAL20E
• E-H: ALA109E, ALA14E, ALA49H, ALA60H, ARG128E, ARG135E, ARG50H, CYS92H, GLN131E, GLN134E, GLN61H, GLN63E, GLN63H, GLN90E, GLN90H, GLN95H, GLU110E, GLU15E, GLU42H, GLU46H, GLU51H, GLU54H, GLU87E, GLU89E, GLU89H, GLY133E, GLY16E, GLY57H, HIS13E, HIS64E, HIS97H, ILE127E, ILE58H, ILE86E, ILE91E, ILE91H, LEU113E, LEU52H, LEU88E, LEU88H, LYS17E, PHE18E, PRO62H, PRO93H, SER108E, SER132E, SER59H, THR94H, TRP53H, TYR130E
• F-G: GLN90G, MET1F
• G-H: ALA40G, ARG50G, ASN145H, ASP41G, GLU39G, GLU42G, GLU46H, GLU54G, HIS97G, PHE144H, PRO147H, TRP146H, TRP53G