3K7R

crystal structure of [tm][cuatx1]3

• Total interactions analyzed: 66
• Total true interactions: 32
• Strongest Interaction:
  • Chains: G-L
  • Int. Res.: 39
  • Norm. En. per Res.: -1.7969
• 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	-3.2593	0.0	-28.0033	-31.2626	31	2	0	1333	0	5	6
A-C	0.0	0.0	-23.4314	-23.4314	29	0	0	1257	0	5	5
A-D	-16.0286	31.9446	-51.5023	-35.5863	36	1	1	1997	0	10	8
A-E	0.0	0.0	-0.0023	-0.0023	3	0	0	3	0	0	0
A-F	0.0	0.0	-4.1192	-4.1192	20	0	0	416	0	4	2
B-C	0.0	0.0	-22.6161	-22.6161	29	2	0	1111	0	5	4
B-D	0.0	0.0	-0.0009	-0.0009	3	0	0	2	0	0	0
B-E	0.0	5.2927	-3.2019	2.0908	20	0	0	469	0	6	3
B-F	-17.9703	24.303	-58.4617	-52.129	38	5	1	2154	0	10	9
B-H	0.0	0.0	-7.9468	-7.9468	9	0	0	316	0	5	1
C-D	0.0	0.0	-4.1761	-4.1761	20	0	0	482	0	4	5
C-E	-11.1746	10.4048	-44.7323	-45.5021	34	2	1	1801	0	10	9
C-F	0.0	0.0	-0.005	-0.005	4	0	0	8	0	0	0
D-E	0.0	0.0	-19.1652	-19.1652	30	0	0	1063	0	4	4
D-F	0.0	-2.6832	-36.6327	-39.3159	34	0	0	1715	0	6	7
E-F	0.0	-3.393	-26.9581	-30.3511	32	2	0	1374	0	5	7
E-G	0.0	0.0	-0.2128	-0.2128	3	0	0	54	0	2	2
G-H	0.0	0.0	-16.1994	-16.1994	28	0	0	851	0	4	4
G-I	0.0	-2.216	-24.6292	-26.8452	31	2	0	1322	0	5	6
G-J	0.0	0.0	-0.0011	-0.0011	3	0	0	3	0	0	0
G-K	0.0	0.0	-1.2602	-1.2602	16	0	0	171	0	1	2
G-L	-10.9756	3.3361	-62.4402	-70.0798	39	2	1	2557	0	11	9
H-I	0.0	0.0	-21.6837	-21.6837	30	0	0	1111	0	4	4
H-J	0.0	0.0	-2.429	-2.429	15	0	0	268	0	2	3
H-K	-20.4818	15.5329	-59.8892	-64.8381	39	8	1	2415	1	10	9
H-L	0.0	0.0	-0.0035	-0.0035	4	0	0	6	0	0	0
I-J	-16.6034	33.3851	-57.3425	-40.5608	38	3	1	2180	0	10	9
I-K	0.0	0.0	-0.0008	-0.0008	3	0	0	2	0	0	0
I-L	0.0	0.0	-2.3581	-2.3581	17	0	0	295	0	4	2
J-K	0.0	0.0	-20.6528	-20.6528	26	0	0	1053	0	4	4
J-L	0.0	2.892	-38.9065	-36.0145	34	0	0	1796	0	7	10
K-L	0.0	0.0	-18.9113	-18.9113	29	1	0	946	0	5	4

Interface residues

• A-B: ALA21A, ARG68B, CYS15A, CYS15B, CYS18A, CYS18B, GLN43B, GLU41B, GLU66B, GLY17A, GLY17B, GLY20A, GLY64A, LEU40B, LYS24A, LYS59A, LYS61A, LYS62A, LYS65A, LYS65B, MET13A, MET13B, SER16A, SER16B, SER19A, THR14A, THR14B, THR63A, VAL12B, VAL22A, VAL25A
• A-C: ALA21C, ARG68A, CYS15A, CYS15C, CYS18A, CYS18C, GLN43A, GLU41A, GLU66A, GLY17A, GLY17C, GLY20C, GLY64C, LEU40A, LYS24C, LYS61C, LYS62C, LYS65A, LYS65C, MET13A, MET13C, SER16A, SER16C, SER19C, THR14A, THR14C, THR63C, VAL12A, VAL22C
• A-D: ASN23A, ASN23D, ASP37A, ASP37D, CYS15A, CYS15D, CYS18A, CYS18D, GLN43A, GLN43D, GLU41A, GLU41D, GLY17A, GLY17D, GLY20A, ILE36D, ILE38A, ILE38D, LEU40A, LEU40D, LEU44A, LEU44D, LYS35A, LYS35D, LYS42A, LYS42D, MET13A, MET13D, SER16A, SER16D, SER19A, SER19D, SER39A, SER39D, THR14A, THR14D
• A-E: CYS15A, CYS15E, SER16E
• A-F: ALA21F, ASN23A, ASN23F, CYS15A, CYS15F, CYS18A, CYS18F, GLU30A, GLU30F, GLY17A, GLY17F, GLY20A, GLY20F, LYS24A, LYS24F, SER16A, SER16F, SER19F, THR27A, THR27F
• B-C: ALA21B, ARG68C, CYS15B, CYS15C, CYS18B, CYS18C, GLN43C, GLU41C, GLU66C, GLY17B, GLY17C, GLY20B, GLY64B, LEU40C, LYS24B, LYS28B, LYS62B, LYS65B, LYS65C, MET13B, MET13C, SER16B, SER16C, SER19B, THR14B, THR14C, THR63B, VAL12C, VAL22B
• B-D: CYS15B, CYS15D, SER16B
• B-E: ASN23B, ASN23E, CYS15B, CYS15E, CYS18B, GLU30B, GLU30E, GLY17B, GLY17E, GLY20B, GLY20E, ILE38B, LYS24B, LYS24E, SER16B, SER16E, SER19B, SER19E, THR27B, THR27E
• B-F: ASN23B, ASN23F, ASP37B, ASP37F, CYS15B, CYS15F, CYS18B, CYS18F, GLN43B, GLN43F, GLU41B, GLU41F, GLY17B, GLY17F, GLY20B, GLY20F, ILE36B, ILE36F, ILE38B, ILE38F, LEU40B, LEU40F, LEU44B, LEU44F, LYS35B, LYS35F, LYS42B, LYS42F, MET13B, MET13F, SER16B, SER16F, SER19B, SER19F, SER39B, SER39F, THR14B, THR14F
• B-H: ALA2B, GLN72H, GLU3B, HIS6H, ILE4B, LEU73H, LYS5H, THR50B, TYR7H
• C-D: ASN23C, ASN23D, CYS15C, CYS15D, CYS18C, GLU30C, GLU30D, GLY17C, GLY17D, GLY20C, GLY20D, ILE38D, LYS24C, LYS24D, LYS28C, LYS28D, SER16C, SER16D, THR27C, THR27D
• C-E: ASN23C, ASN23E, ASP37C, ASP37E, CYS15C, CYS15E, CYS18C, CYS18E, GLN43C, GLU41C, GLU41E, GLY17C, GLY17E, GLY20C, GLY20E, ILE36C, ILE36E, ILE38C, ILE38E, LEU40C, LEU40E, LEU44C, LYS35C, LYS42C, LYS42E, MET13C, SER16C, SER16E, SER19C, SER19E, SER39C, SER39E, THR14C, THR14E
• C-F: CYS15C, CYS15F, SER16C, SER16F
• D-E: ALA21D, ARG68E, CYS15D, CYS15E, CYS18D, CYS18E, GLN43E, GLU41E, GLU66E, GLY17D, GLY17E, GLY20D, GLY64D, LEU40E, LYS24D, LYS42E, LYS61D, LYS62D, LYS65D, LYS65E, MET13D, MET13E, SER16D, SER16E, SER19D, THR14D, THR14E, THR63D, VAL12E, VAL22D
• D-F: ALA21F, ARG68D, CYS15D, CYS15F, CYS18D, CYS18F, GLN43D, GLU41D, GLU58F, GLU66D, GLY17D, GLY17F, GLY20F, GLY64F, LEU40D, LYS24F, LYS28F, LYS42D, LYS61F, LYS62F, LYS65D, LYS65F, MET13D, MET13F, SER16D, SER16F, SER19F, THR14D, THR14F, THR63F, VAL12D, VAL12F, VAL22F, VAL25F
• E-F: ALA21E, ARG68F, CYS15E, CYS15F, CYS18E, CYS18F, GLN43F, GLU41F, GLU66F, GLY17E, GLY17F, GLY20E, GLY64E, LEU40F, LYS24E, LYS28E, LYS42F, LYS61E, LYS62E, LYS65E, LYS65F, MET13E, MET13F, SER16E, SER16F, SER19E, THR14E, THR14F, THR63E, VAL12F, VAL22E, VAL25E
• E-G: ALA2E, GLU58G, LYS62G
• G-H: ALA21G, ARG68H, CYS15G, CYS15H, CYS18G, CYS18H, GLN43H, GLU41H, GLU66H, GLY17G, GLY17H, GLY20G, GLY64G, LEU40H, LYS24G, LYS42H, LYS62G, LYS65G, LYS65H, MET13H, SER16G, SER16H, SER19G, THR14G, THR14H, THR63G, VAL12H, VAL22G
• G-I: ALA21I, ARG68G, CYS15G, CYS15I, CYS18G, CYS18I, GLN43G, GLU41G, GLU66G, GLY17G, GLY17I, GLY20I, GLY64I, LEU40G, LYS24I, LYS28I, LYS42G, LYS62I, LYS65G, LYS65I, MET13G, MET13I, SER16G, SER16I, SER19I, THR14G, THR14I, THR63I, VAL12G, VAL22I, VAL25I
• G-J: CYS15G, CYS15J, SER16G
• G-K: ASN23G, ASN23K, CYS15G, CYS15K, CYS18G, CYS18K, GLY17G, GLY17K, GLY20G, GLY20K, LYS24G, LYS24K, SER16G, SER16K, THR27G, THR27K
• G-L: ASN23G, ASN23L, ASP37G, ASP37L, CYS15G, CYS15L, CYS18G, CYS18L, GLN43G, GLU41G, GLU41L, GLY17G, GLY17L, GLY20G, GLY20L, ILE36G, ILE36L, ILE38G, ILE38L, LEU40G, LEU40L, LEU44G, LEU44L, LYS35G, LYS35L, LYS42G, LYS42L, MET13G, MET13L, SER16G, SER16L, SER19G, SER19L, SER39G, SER39L, THR14G, THR14L, VAL22L, VAL45L
• H-I: ALA21H, ARG68I, CYS15H, CYS15I, CYS18H, CYS18I, GLN43I, GLU41I, GLU66I, GLY17H, GLY17I, GLY20H, GLY64H, LEU40I, LYS24H, LYS42I, LYS61H, LYS62H, LYS65H, LYS65I, MET13H, MET13I, SER16H, SER16I, SER19H, THR14H, THR14I, THR63H, VAL12I, VAL22H
• H-J: ASN23H, ASN23J, CYS15H, CYS15J, CYS18H, GLY17H, GLY17J, GLY20H, GLY20J, ILE36H, LYS24H, LYS24J, SER16H, SER16J, THR27H
• H-K: ASN23H, ASN23K, ASP37H, ASP37K, CYS15H, CYS15K, CYS18H, CYS18K, GLN43H, GLN43K, GLU41H, GLU41K, GLY17H, GLY17K, GLY20H, GLY20K, ILE36H, ILE36K, ILE38H, ILE38K, LEU40H, LEU40K, LEU44H, LEU44K, LYS35H, LYS35K, LYS42H, LYS42K, MET13H, MET13K, SER16H, SER16K, SER19H, SER19K, SER39H, SER39K, THR14H, THR14K, VAL45H
• H-L: CYS15H, CYS15L, SER16H, SER16L
• I-J: ASN23I, ASN23J, ASP37I, ASP37J, CYS15I, CYS15J, CYS18I, CYS18J, GLN43I, GLN43J, GLU41I, GLU41J, GLY17I, GLY17J, GLY20I, GLY20J, ILE36I, ILE36J, ILE38I, ILE38J, LEU40I, LEU40J, LEU44I, LEU44J, LYS35I, LYS35J, LYS42I, LYS42J, MET13I, MET13J, SER16I, SER16J, SER19I, SER19J, SER39I, SER39J, THR14I, THR14J
• I-K: CYS15I, CYS15K, SER16I
• I-L: ASN23I, ASN23L, CYS15I, CYS15L, CYS18I, CYS18L, GLU30I, GLY17I, GLY17L, GLY20I, GLY20L, LYS24I, LYS24L, SER16I, SER16L, THR27I, THR27L
• J-K: ALA21J, ARG68K, CYS15J, CYS15K, CYS18J, CYS18K, GLU66K, GLY17J, GLY17K, GLY20J, GLY64J, LEU40K, LYS28J, LYS62J, LYS65J, LYS65K, MET13J, MET13K, SER16J, SER16K, SER19J, THR14J, THR14K, THR63J, VAL12K, VAL22J
• J-L: ALA21L, ARG68J, CYS15J, CYS15L, CYS18J, CYS18L, GLN43J, GLU41J, GLU58L, GLU66J, GLY17J, GLY17L, GLY20L, GLY64L, LEU40J, LYS24L, LYS28L, LYS42J, LYS59L, LYS61L, LYS62L, LYS65J, LYS65L, MET13J, MET13L, SER16J, SER16L, SER19L, THR14J, THR14L, THR63L, VAL12J, VAL22L, VAL25L
• K-L: ALA21K, ARG68L, CYS15K, CYS15L, CYS18K, CYS18L, GLN43L, GLU41L, GLU66L, GLY17K, GLY17L, GLY20K, GLY64K, LEU40L, LYS24K, LYS42L, LYS62K, LYS65K, LYS65L, MET13K, MET13L, SER16K, SER16L, SER19K, THR14K, THR14L, THR63K, VAL12L, VAL22K