3KIF

the crystal structures of two fragments truncated from 5-bladed - propeller lectin, tachylectin-2 (lib1-b7-18 and lib2-d2-15)

• Total interactions analyzed: 45
• Total true interactions: 23
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 65
  • Norm. En. per Res.: -6.3862
• 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	-47.289	-46.9504	-334.523	-428.7623	80	15	7	12007	2	14	8
A-C	-99.2545	14.6683	-351.848	-436.4342	78	17	7	11995	0	9	11
A-E	0.0	0.0	-0.3422	-0.3422	8	0	0	82	0	0	0
A-G	0.0	9.8788	-43.7573	-33.8785	34	6	0	2239	0	5	8
B-C	-59.3415	-37.8032	-317.958	-415.1028	65	12	6	10877	2	13	8
B-E	-19.7099	0.0	-43.0411	-62.751	24	8	0	1666	0	0	0
C-D	-62.8911	-33.4607	-339.495	-435.8468	72	14	8	11401	2	12	8
C-E	-98.0389	-14.9805	-415.931	-528.9504	93	17	9	14389	0	7	10
D-E	-61.7841	-36.2242	-360.926	-458.9343	79	7	8	12297	2	12	7
D-F	0.0	-2.5202	-8.2128	-10.733	16	0	0	315	0	3	0
D-G	0.0	0.0	-0.0333	-0.0333	3	0	0	19	0	0	0
D-H	0.0	0.0	-20.5401	-20.5401	14	3	0	887	0	3	0
E-F	-18.2154	-1.2252	-68.2554	-87.696	39	2	0	2852	0	10	6
E-G	0.0	0.0	-1.575	-1.575	12	0	0	136	0	3	2
E-H	0.0	-12.6624	-4.2713	-16.9336	11	0	0	312	0	2	3
F-G	-44.9282	-16.4547	-340.222	-401.6049	78	10	7	11896	0	13	7
F-H	-62.8448	14.2007	-342.086	-390.7301	74	16	8	11716	0	9	9
F-J	0.0	0.0	-0.3066	-0.3066	9	0	0	78	0	0	0
G-H	-46.0609	-42.6955	-308.981	-397.7374	67	6	6	10626	2	13	8
G-J	-12.9215	0.0	-51.3953	-64.3168	24	5	0	1961	0	0	0
H-I	-71.8488	-23.722	-380.48	-476.0508	80	12	7	12741	0	15	9
H-J	-85.6697	-28.6904	-415.366	-529.7261	93	14	9	14467	2	7	10
I-J	-56.8803	-38.3444	-375.955	-471.1797	84	8	8	12679	2	15	7

Interface residues

• A-B: ALA18B, ALA42B, ALA89A, ALA98A, ARG17B, ARG64B, ARG91A, ARG94A, ARG94B, ASN23B, ASN37B, ASN84A, ASP10A, ASP27B, ASP35B, ASP57B, GLN28B, GLN30B, GLN55B, GLN93A, GLN93B, GLU20B, GLY16B, GLY22B, GLY24B, GLY25B, GLY38B, GLY69A, GLY71A, GLY72A, GLY75A, GLY92A, HIS82A, ILE21B, ILE68A, LEU32B, LEU40B, LEU48A, LEU79A, LEU87A, LEU99A, LYS19B, LYS77A, LYS97A, MET15B, PHE29B, PHE31B, PHE33B, PHE34B, PHE76A, PHE78A, PHE80A, PHE81A, PHE95A, PHE95B, PRO100A, PRO101A, PRO36A, PRO36B, PRO53B, PRO54B, PRO83A, PRO83B, SER11A, SER52B, SER56B, SER70A, TRP14A, TRP14B, TRP26B, TRP61B, TRP73A, TYR39B, TYR41B, TYR86A, TYR88A, TYR96A, VAL102A, VAL43B, VAL90A
• A-C: ALA18A, ALA42A, ALA42C, ALA51C, ARG17A, ASN13A, ASN23A, ASN23C, ASN37A, ASN37C, ASN45C, ASP10A, ASP12A, ASP27A, ASP27C, ASP35A, ASP35C, ASP46C, ASP57A, GLN28A, GLN28C, GLN30A, GLN30C, GLN55A, GLN55C, GLU20A, GLU20C, GLY16A, GLY22A, GLY22C, GLY24A, GLY24C, GLY25A, GLY25C, GLY38A, ILE21A, ILE21C, LEU32A, LEU32C, LEU40A, LEU40C, LEU48C, LYS19A, LYS47C, LYS50C, MET15A, PHE29A, PHE29C, PHE31A, PHE31C, PHE33A, PHE33C, PHE34A, PHE34C, PRO36A, PRO36C, PRO53A, PRO53C, PRO54A, PRO54C, PRO83A, SER11A, SER44C, SER52A, SER52C, SER56A, SER56C, TRP14A, TRP26A, TRP26C, TRP61A, TYR39A, TYR39C, TYR41A, TYR41C, TYR49C, VAL43A, VAL43C
• A-E: ASN37A, ASN37E, HIS82A, LEU99E, PRO36A, PRO83A, TYR39E, TYR86E
• A-G: ALA51A, ALA63A, ARG64A, ARG91G, ARG94G, ASN45G, ASN60A, ASP46G, ASP57A, ASP59A, GLN55A, GLU67G, GLY69G, GLY71G, GLY72G, GLY75G, GLY92G, ILE68A, LYS19A, LYS47G, LYS50A, PRO53A, PRO54A, SER52A, SER56A, SER70G, SER74G, THR58A, THR66A, TRP61A, TRP73G, TYR39A, TYR49G, VAL102A
• B-C: ALA42C, ALA63C, ALA65C, ALA89B, ALA98B, ARG64C, ARG91B, ARG94B, ASN23C, ASN37B, ASN37C, ASN60C, ASN84B, ASP27C, ASP35C, ASP57C, ASP59C, GLN28C, GLN30C, GLN55C, GLN93B, GLU20C, GLY22C, GLY24C, GLY25C, GLY38C, GLY85B, GLY92B, HIS82B, ILE21C, LEU32C, LEU40C, LEU79B, LEU87B, LEU99B, LYS19C, LYS77B, LYS97B, PHE29C, PHE31C, PHE33C, PHE34C, PHE78B, PHE80B, PHE81B, PHE95B, PRO100B, PRO36B, PRO36C, PRO53C, PRO54C, PRO83B, SER52C, SER56C, THR58C, THR66C, TRP26C, TRP61C, TYR39C, TYR41C, TYR86B, TYR88B, TYR96B, VAL43C, VAL90B
• B-E: ALA98E, ASN104E, ASN37B, ASN84B, ASP35B, GLN105E, GLY38B, GLY69E, GLY85B, HIS82B, ILE68E, LEU99E, LYS97B, LYS97E, PRO100E, PRO101E, PRO36B, PRO83B, SER103E, TYR39B, TYR86B, TYR86E, TYR88B, VAL102E
• C-D: ALA18D, ALA42D, ALA89C, ALA98C, ARG17D, ARG64D, ARG91C, ARG94C, ASN13D, ASN23D, ASN37D, ASN84C, ASP27D, ASP35D, ASP57D, GLN28D, GLN30D, GLN55D, GLN93C, GLU20D, GLY16D, GLY22D, GLY24D, GLY25D, GLY38D, GLY69C, GLY71C, GLY92C, HIS82C, ILE21D, ILE68C, LEU32D, LEU40D, LEU79C, LEU87C, LEU99C, LYS19D, LYS77C, LYS97C, MET15D, PHE29D, PHE31D, PHE33D, PHE34D, PHE76C, PHE78C, PHE80C, PHE81C, PHE81D, PHE95C, PRO100C, PRO101C, PRO36D, PRO53D, PRO54D, PRO83C, PRO83D, SER52D, SER56D, SER70C, TRP14D, TRP26D, TRP61D, TRP73C, TYR39D, TYR41D, TYR86C, TYR88C, TYR96C, VAL102C, VAL43D, VAL90C
• C-E: ALA63C, ALA65C, ALA89C, ALA89E, ALA98E, ARG64C, ARG91C, ARG91E, ARG94E, ASN104E, ASN37C, ASN60C, ASN84C, ASN84E, ASP35C, ASP57C, ASP59C, GLN105E, GLN55C, GLN93E, GLU67C, GLU67E, GLY38C, GLY69C, GLY69E, GLY71C, GLY71E, GLY72C, GLY72E, GLY75C, GLY75E, GLY85C, GLY92E, HIS82C, HIS82E, ILE62C, ILE68C, ILE68E, LEU48E, LEU79C, LEU79E, LEU87C, LEU87E, LEU99C, LEU99E, LYS47E, LYS50E, LYS77C, LYS77E, LYS97E, PHE34C, PHE76C, PHE76E, PHE78C, PHE78E, PHE80C, PHE80E, PHE81C, PHE81E, PHE95E, PRO100C, PRO100E, PRO101C, PRO101E, PRO36C, PRO36E, PRO53C, PRO83C, PRO83E, SER103C, SER103E, SER52C, SER56C, SER70C, SER70E, SER74C, THR58C, THR66C, THR66E, TRP61C, TRP73C, TRP73E, TYR39C, TYR39E, TYR86C, TYR86E, TYR88C, TYR88E, TYR96E, VAL102C, VAL102E, VAL90C, VAL90E
• D-E: ALA18E, ALA42E, ALA89D, ALA98D, ARG17E, ARG64E, ARG91D, ARG94D, ASN13E, ASN23E, ASN37E, ASN84D, ASP27E, ASP35E, ASP57E, ASP59E, GLN28E, GLN30E, GLN55E, GLN93D, GLU20E, GLY16E, GLY22E, GLY24E, GLY25E, GLY38E, GLY69D, GLY71D, GLY72D, GLY75D, GLY92D, HIS82D, ILE21E, ILE68D, LEU32E, LEU40E, LEU48D, LEU79D, LEU87D, LEU99D, LYS19E, LYS77D, LYS97D, MET15E, PHE29E, PHE31E, PHE33E, PHE34E, PHE76D, PHE78D, PHE80D, PHE81D, PHE95D, PHE95E, PRO100D, PRO101D, PRO36D, PRO36E, PRO53E, PRO54E, PRO83D, PRO83E, SER103D, SER52E, SER56E, SER70D, TRP14D, TRP14E, TRP26E, TRP61E, TRP73D, TYR39E, TYR41E, TYR86D, TYR88D, TYR96D, VAL102D, VAL43E, VAL90D
• D-F: ALA98D, ARG94D, ASN23F, ASN45F, ASP27F, ASP46F, GLN28F, GLN30F, GLY24F, GLY25F, LEU99D, LYS97D, PHE95D, SER74F, TYR86D, TYR96D
• D-G: ASN84D, LYS77G, LYS97D
• D-H: ALA98D, ASN45H, ASN84D, ASP27H, ASP46H, GLN28H, GLN30H, LEU99D, LYS47H, LYS97D, PHE29H, SER44H, TYR86D, VAL43H
• E-F: ALA18E, ARG17E, ARG64E, ARG91F, ASN23E, ASN45F, ASN60E, ASP27F, ASP46F, ASP57E, ASP59E, GLN28F, GLN30F, GLN55E, GLU20E, GLY16E, GLY22E, GLY24F, GLY25F, GLY75F, GLY92F, ILE21E, LEU32F, LYS19E, LYS77F, MET15E, PHE29F, PHE31F, PHE76F, PHE78F, SER44F, SER56E, SER74F, THR58E, TRP14E, TRP26F, TRP73F, VAL43F, VAL90F
• E-G: ASN60E, ASP27G, GLN30G, GLN55E, LYS19E, LYS77G, PHE31G, PHE76G, PHE78G, PRO53E, SER52E, THR58E
• E-H: ALA18E, ARG17E, ASN45H, ASP46H, GLN30H, GLN55E, ILE21E, LYS19E, PHE31H, SER56E, VAL43H
• F-G: ALA18G, ALA42G, ALA89F, ALA98F, ARG17G, ARG91F, ARG94F, ARG94G, ASN23G, ASN37G, ASN84F, ASP27G, ASP35G, ASP57G, GLN28G, GLN30G, GLN55G, GLN93F, GLN93G, GLU20G, GLY16G, GLY22G, GLY24G, GLY25G, GLY38G, GLY69F, GLY71F, GLY72F, GLY75F, GLY92F, HIS82F, ILE21G, ILE68F, LEU32G, LEU40G, LEU48F, LEU79F, LEU87F, LEU99F, LYS19G, LYS77F, LYS97F, MET15G, PHE29G, PHE31G, PHE33G, PHE34G, PHE76F, PHE78F, PHE80F, PHE81F, PHE95F, PHE95G, PRO100F, PRO101F, PRO36F, PRO36G, PRO53G, PRO54G, PRO83F, PRO83G, SER11F, SER52G, SER56G, SER70F, TRP14F, TRP14G, TRP26G, TRP61G, TRP73F, TYR39G, TYR41G, TYR86F, TYR88F, TYR96F, VAL102F, VAL43G, VAL90F
• F-H: ALA18F, ALA42F, ALA42H, ALA51H, ARG17F, ASN13F, ASN23F, ASN23H, ASN37F, ASN37H, ASN45H, ASP12F, ASP27F, ASP27H, ASP35F, ASP35H, ASP46H, ASP57F, GLN28F, GLN28H, GLN30F, GLN30H, GLN55F, GLN55H, GLU20F, GLY16F, GLY22F, GLY22H, GLY24F, GLY24H, GLY25F, GLY25H, GLY38F, ILE21F, ILE21H, LEU32F, LEU32H, LEU40F, LEU40H, LEU48H, LYS19F, LYS47H, LYS50H, MET15F, PHE29F, PHE29H, PHE31F, PHE31H, PHE33F, PHE33H, PHE34F, PHE34H, PRO36F, PRO36H, PRO53F, PRO53H, PRO54F, PRO54H, PRO83F, SER11F, SER44H, SER52H, SER56F, TRP14F, TRP26F, TRP26H, TRP61F, TYR39F, TYR39H, TYR41F, TYR41H, TYR49H, VAL43F, VAL43H
• F-J: ASN37F, ASN37J, HIS82F, LEU99J, PRO36F, PRO83F, TYR39J, TYR86J, VAL102J
• G-H: ALA42H, ALA63H, ALA65H, ALA89G, ALA98G, ARG64H, ARG91G, ARG94G, ASN23H, ASN37G, ASN37H, ASN60H, ASN84G, ASP27H, ASP35H, ASP57H, ASP59H, GLN28H, GLN30H, GLN55H, GLN93G, GLU20H, GLY22H, GLY24H, GLY25H, GLY38H, GLY85G, GLY92G, HIS82G, ILE21H, LEU32H, LEU40H, LEU79G, LEU87G, LEU99G, LYS19H, LYS77G, LYS97G, PHE29H, PHE31H, PHE33H, PHE34H, PHE76G, PHE78G, PHE80G, PHE81G, PHE95G, PRO100G, PRO36G, PRO36H, PRO53H, PRO54H, PRO83G, SER52H, SER56H, THR58H, THR66H, TRP26H, TRP61H, TYR39G, TYR39H, TYR41H, TYR86G, TYR88G, TYR96G, VAL43H, VAL90G
• G-J: ALA98J, ASN104J, ASN37G, ASN84G, ASP35G, GLN105J, GLY38G, GLY69J, GLY85G, HIS82G, ILE68J, LEU99J, LYS97G, LYS97J, PRO100J, PRO101J, PRO36G, PRO83G, SER103J, TYR39G, TYR86G, TYR86J, TYR88G, VAL102J
• H-I: ALA18I, ALA42I, ALA89H, ALA98H, ARG17I, ARG64I, ARG91H, ARG94H, ASN13I, ASN23I, ASN37I, ASN84H, ASP10I, ASP12I, ASP27I, ASP35I, ASP57I, GLN28I, GLN30I, GLN55I, GLN93H, GLU20I, GLU67H, GLY16I, GLY22I, GLY24I, GLY25I, GLY38I, GLY69H, GLY71H, GLY72H, GLY75H, GLY92H, HIS82H, ILE21I, ILE68H, LEU32I, LEU40I, LEU79H, LEU87H, LEU99H, LYS19I, LYS77H, LYS97H, MET15I, PHE29I, PHE31I, PHE33I, PHE34I, PHE76H, PHE78H, PHE80H, PHE81H, PHE95H, PRO100H, PRO101H, PRO36I, PRO53I, PRO54I, PRO83H, PRO83I, SER103H, SER11I, SER44I, SER52I, SER56I, SER70H, SER74H, TRP14I, TRP26I, TRP61I, TRP73H, TYR39I, TYR41I, TYR86H, TYR88H, TYR96H, VAL102H, VAL43I, VAL90H
• H-J: ALA63H, ALA65H, ALA89H, ALA89J, ALA98J, ARG64H, ARG91H, ARG91J, ARG94J, ASN104J, ASN37H, ASN60H, ASN84H, ASN84J, ASP35H, ASP57H, ASP59H, GLN105J, GLN55H, GLN93J, GLU67H, GLU67J, GLY38H, GLY69H, GLY69J, GLY71H, GLY71J, GLY72H, GLY72J, GLY75H, GLY75J, GLY85H, GLY92J, HIS82H, HIS82J, ILE21H, ILE62H, ILE68H, ILE68J, LEU48J, LEU79H, LEU79J, LEU87H, LEU87J, LEU99H, LEU99J, LYS50J, LYS77H, LYS77J, LYS97J, PHE34H, PHE76H, PHE76J, PHE78H, PHE78J, PHE80H, PHE80J, PHE81H, PHE81J, PHE95J, PRO100H, PRO100J, PRO101H, PRO101J, PRO36H, PRO36J, PRO53H, PRO54H, PRO83H, PRO83J, SER103H, SER103J, SER52H, SER56H, SER70H, SER70J, SER74H, THR58H, THR66H, THR66J, TRP61H, TRP73H, TRP73J, TYR39H, TYR86H, TYR86J, TYR88H, TYR88J, TYR96J, VAL102H, VAL102J, VAL90H, VAL90J
• I-J: ALA18J, ALA42J, ALA89I, ALA98I, ARG17J, ARG91I, ARG94I, ARG94J, ASN13J, ASN23J, ASN37J, ASN84I, ASP10I, ASP27J, ASP35J, ASP57J, ASP59J, GLN28J, GLN30J, GLN55J, GLN93I, GLN93J, GLU20J, GLY16J, GLY22J, GLY24J, GLY25J, GLY38J, GLY69I, GLY71I, GLY72I, GLY75I, GLY92I, HIS82I, ILE21J, ILE68I, LEU32J, LEU40J, LEU48I, LEU79I, LEU87I, LEU99I, LYS19J, LYS77I, LYS97I, MET15J, PHE29J, PHE31J, PHE33J, PHE34J, PHE76I, PHE78I, PHE80I, PHE81I, PHE81J, PHE95I, PHE95J, PRO100I, PRO101I, PRO36I, PRO36J, PRO53J, PRO54J, PRO83I, PRO83J, SER103I, SER11I, SER52J, SER56J, SER70I, TRP14I, TRP14J, TRP26J, TRP61J, TRP73I, TYR39J, TYR41J, TYR86I, TYR88I, TYR96I, VAL102I, VAL43J, VAL90I, VAL90J