3CAY

crystal structure of lipopeptide detergent (lpd-12)

• Total interactions analyzed: 66
• Total true interactions: 17
• Strongest Interaction:
  • Chains: C-J
  • Int. Res.: 20
  • Norm. En. per Res.: -5.4841
• Hub Node: D(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	0.0	40.1704	-115.22	-75.0496	46	0	16	4285	0	18	19
A-C	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
A-H	0.0	0.7781	-10.7208	-9.9427	18	0	2	489	0	8	5
B-C	0.0	0.0	-4.0111	-4.0111	9	1	0	130	0	0	2
C-D	0.0	44.5468	-116.072	-71.5252	46	0	17	4331	0	18	21
C-I	0.0	21.8466	-33.9488	-12.1022	24	0	1	1483	0	12	9
C-J	-79.5546	11.7782	-41.9056	-109.682	20	13	0	1304	16	18	20
D-E	0.0	0.0	-24.9648	-24.9648	24	2	3	990	0	5	8
D-F	0.0	0.0	-0.0048	-0.0048	2	0	0	4	0	0	0
D-I	-80.5807	8.5823	-39.3715	-111.3699	22	11	0	1348	16	18	21
D-J	0.0	21.8107	-34.8947	-13.084	23	0	1	1507	0	12	9
E-F	0.0	38.3328	-112.485	-74.1522	46	0	16	4256	0	18	22
F-G	0.0	0.0	-0.4081	-0.4081	4	0	0	50	0	0	0
G-H	0.0	42.0704	-114.917	-72.8466	46	0	16	4286	0	18	19
I-J	0.0	39.8616	-115.892	-76.0304	46	0	16	4332	0	18	20
J-K	0.0	0.0	-0.0123	-0.0123	2	0	0	6	0	0	0
K-L	0.0	40.0619	-112.633	-72.5711	46	0	16	4288	0	18	22

Interface residues

• A-B: ALA10A, ALA10B, ALA13A, ALA13B, ALA14A, ALA14B, ALA16A, ALA16B, ALA17A, ALA17B, ALA1A, ALA1B, ALA20A, ALA20B, ALA21A, ALA21B, ALA23A, ALA23B, ALA25A, ALA25B, ALA3A, ALA3B, ALA5A, ALA5B, ALA6A, ALA6B, ALA9A, ALA9B, GLU15A, GLU15B, GLU18A, GLU18B, GLU4A, GLU4B, GLU7A, GLU7B, LYS11A, LYS11B, LYS19A, LYS19B, LYS22A, LYS22B, LYS8A, LYS8B, TYR12A, TYR12B
• A-C: ALA3A, ALA5C
• A-H: ALA1A, ALA1H, ALA3A, ALA3H, ALA5A, ALA5H, ALA6A, ALA6H, ALA9A, ALA9H, GLU4A, GLU4H, LYS19A, LYS19H, LYS8A, LYS8H, TYR12A, TYR12H
• B-C: ALA13B, ALA13C, ALA16B, ALA16C, ALA20C, ALA5B, ALA9B, TYR12B, TYR12C
• C-D: ALA10C, ALA10D, ALA13C, ALA13D, ALA14C, ALA14D, ALA16C, ALA16D, ALA17C, ALA17D, ALA1C, ALA1D, ALA20C, ALA20D, ALA21C, ALA21D, ALA23C, ALA23D, ALA25C, ALA25D, ALA3C, ALA3D, ALA5C, ALA5D, ALA6C, ALA6D, ALA9C, ALA9D, GLU15C, GLU15D, GLU18C, GLU18D, GLU4C, GLU4D, GLU7C, GLU7D, LYS11C, LYS11D, LYS19C, LYS19D, LYS22C, LYS22D, LYS8C, LYS8D, TYR12C, TYR12D
• C-I: ALA14C, ALA14I, ALA17C, ALA17I, ALA20C, ALA20I, ALA21C, ALA21I, ALA23C, ALA23I, ALA25C, ALA25I, GLU15C, GLU15I, GLU18C, GLU18I, GLU7C, GLU7I, LYS11C, LYS11I, LYS19C, LYS19I, LYS22C, LYS22I
• C-J: ALA14C, ALA14J, ALA3C, ALA3J, GLU15C, GLU15J, GLU18C, GLU18J, GLU4C, GLU4J, GLU7C, GLU7J, LYS11C, LYS11J, LYS19C, LYS19J, LYS22C, LYS22J, LYS8C, LYS8J
• D-E: ALA10E, ALA13D, ALA13E, ALA16D, ALA16E, ALA1D, ALA1E, ALA3E, ALA5D, ALA5E, ALA6D, ALA6E, ALA9D, ALA9E, GLU15D, GLU4D, GLU4E, GLU7D, GLU7E, LYS19D, LYS8D, LYS8E, TYR12D, TYR12E
• D-F: ALA17F, TYR12D
• D-I: ALA14D, ALA14I, ALA3D, ALA3I, ALA5D, ALA5I, GLU15D, GLU15I, GLU18D, GLU18I, GLU4D, GLU4I, GLU7D, GLU7I, LYS11D, LYS11I, LYS19D, LYS19I, LYS22D, LYS22I, LYS8D, LYS8I
• D-J: ALA14D, ALA14J, ALA17D, ALA17J, ALA20D, ALA20J, ALA21D, ALA21J, ALA23D, ALA23J, ALA25D, ALA25J, GLU15J, GLU18D, GLU18J, GLU7D, GLU7J, LYS11D, LYS11J, LYS19D, LYS19J, LYS22D, LYS22J
• E-F: ALA10E, ALA10F, ALA13E, ALA13F, ALA14E, ALA14F, ALA16E, ALA16F, ALA17E, ALA17F, ALA1E, ALA1F, ALA20E, ALA20F, ALA21E, ALA21F, ALA23E, ALA23F, ALA25E, ALA25F, ALA3E, ALA3F, ALA5E, ALA5F, ALA6E, ALA6F, ALA9E, ALA9F, GLU15E, GLU15F, GLU18E, GLU18F, GLU4E, GLU4F, GLU7E, GLU7F, LYS11E, LYS11F, LYS19E, LYS19F, LYS22E, LYS22F, LYS8E, LYS8F, TYR12E, TYR12F
• F-G: ALA13G, ALA9G, TYR12F, TYR12G
• G-H: ALA10G, ALA10H, ALA13G, ALA13H, ALA14G, ALA14H, ALA16G, ALA16H, ALA17G, ALA17H, ALA1G, ALA1H, ALA20G, ALA20H, ALA21G, ALA21H, ALA23G, ALA23H, ALA25G, ALA25H, ALA3G, ALA3H, ALA5G, ALA5H, ALA6G, ALA6H, ALA9G, ALA9H, GLU15G, GLU15H, GLU18G, GLU18H, GLU4G, GLU4H, GLU7G, GLU7H, LYS11G, LYS11H, LYS19G, LYS19H, LYS22G, LYS22H, LYS8G, LYS8H, TYR12G, TYR12H
• I-J: ALA10I, ALA10J, ALA13I, ALA13J, ALA14I, ALA14J, ALA16I, ALA16J, ALA17I, ALA17J, ALA1I, ALA1J, ALA20I, ALA20J, ALA21I, ALA21J, ALA23I, ALA23J, ALA25I, ALA25J, ALA3I, ALA3J, ALA5I, ALA5J, ALA6I, ALA6J, ALA9I, ALA9J, GLU15I, GLU15J, GLU18I, GLU18J, GLU4I, GLU4J, GLU7I, GLU7J, LYS11I, LYS11J, LYS19I, LYS19J, LYS22I, LYS22J, LYS8I, LYS8J, TYR12I, TYR12J
• J-K: TYR12J, TYR12K
• K-L: ALA10K, ALA10L, ALA13K, ALA13L, ALA14K, ALA14L, ALA16K, ALA16L, ALA17K, ALA17L, ALA1K, ALA1L, ALA20K, ALA20L, ALA21K, ALA21L, ALA23K, ALA23L, ALA25K, ALA25L, ALA3K, ALA3L, ALA5K, ALA5L, ALA6K, ALA6L, ALA9K, ALA9L, GLU15K, GLU15L, GLU18K, GLU18L, GLU4K, GLU4L, GLU7K, GLU7L, LYS11K, LYS11L, LYS19K, LYS19L, LYS22K, LYS22L, LYS8K, LYS8L, TYR12K, TYR12L