1LOC

interaction of a legume lectin with two components of the bacterial cell wall

• Total interactions analyzed: 66
• Total true interactions: 20
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 201
  • Norm. En. per Res.: -9.7012
• Hub Node: C(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	-566.0248	-15.0253	-1333.14	-1914.1901	204	74	53	47159	0	26	34
A-C	-82.0903	-4.5063	-186.387	-272.9836	66	15	0	7364	2	14	16
A-D	0.0	8.5099	-41.7871	-33.2771	37	2	0	1132	0	3	1
A-G	0.0	0.0	-0.0504	-0.0504	7	0	0	19	0	0	0
B-C	0.0	8.3271	-39.3748	-31.0477	35	2	0	1027	0	2	1
B-D	0.0	0.0	-0.0007	-0.0007	4	0	0	2	0	2	1
B-G	0.0	0.0	-0.0041	-0.0041	3	0	0	4	0	0	0
C-D	-567.6643	-29.0573	-1353.21	-1949.9315	201	66	53	47067	2	25	33
C-E	0.0	0.0	-0.0458	-0.0458	6	0	0	18	0	0	0
C-F	0.0	0.0	-0.0043	-0.0043	3	0	0	4	0	0	0
C-G	0.0	0.0	-5.7241	-5.7241	23	0	0	487	0	0	0
C-H	-7.5086	0.0	-11.3363	-18.8449	14	0	0	505	0	0	0
D-G	-6.3167	0.0	-13.5308	-19.8475	16	0	0	571	0	0	0
D-H	0.0	0.0	-2.8598	-2.8598	8	0	1	127	0	0	1
E-F	-540.3138	-18.6937	-1352.92	-1911.9275	202	82	53	47662	1	26	33
E-G	-93.1324	-17.7352	-191.657	-302.5245	66	17	0	7695	1	15	18
E-H	0.0	9.0838	-42.8089	-33.7251	36	2	0	1171	0	2	1
F-G	0.0	6.3062	-40.179	-33.8728	36	3	0	1125	0	2	1
F-H	0.0	0.0	-0.0012	-0.0012	4	0	0	3	0	2	1
G-H	-524.3479	-29.098	-1331.93	-1885.3759	204	61	52	47233	2	25	32

Interface residues

• A-B: ALA117A, ALA153A, ALA160A, ALA165A, ALA168A, ALA26B, ALA30B, ALA33B, ALA34B, ALA36A, ALA44A, ALA47B, ALA61A, ALA73A, ALA80A, ALA88A, ARG135A, ARG21B, ARG30A, ARG38A, ARG43A, ASN125A, ASN142A, ASN148A, ASN156A, ASN161A, ASN167A, ASN171A, ASN17A, ASN39A, ASN59A, ASN62A, ASN75A, ASN78A, ASN7B, ASP110A, ASP121A, ASP140A, ASP23A, ASP54A, ASP72A, ASP81A, ASP91A, GLN114A, GLN155A, GLN15A, GLN21A, GLN95A, GLU119A, GLU14B, GLU159A, GLU18B, GLU1B, GLU29A, GLU2A, GLU31B, GLU36B, GLU45B, GLU8B, GLY102A, GLY138A, GLY157A, GLY22A, GLY23B, GLY24A, GLY29B, GLY42A, GLY58A, GLY82A, GLY97A, GLY98A, GLY99A, HIS136A, HIS35B, HIS43B, HIS51A, ILE137A, ILE139A, ILE144A, ILE147A, ILE164A, ILE19A, ILE22B, ILE50A, ILE52A, ILE71A, ILE87A, ILE8A, LEU101A, LEU12B, LEU154A, LEU173A, LEU177A, LEU18A, LEU31A, LEU33A, LEU38B, LEU45A, LEU46B, LEU6B, LYS10A, LYS111A, LYS13B, LYS150A, LYS158A, LYS28A, LYS35A, LYS56A, PHE104A, PHE11A, PHE120A, PHE123A, PHE15B, PHE166A, PHE24B, PHE32B, PHE42B, PHE63A, PHE67A, PHE69A, PHE6A, PHE83A, PHE85A, PHE86A, PRO11B, PRO17B, PRO180A, PRO49A, PRO74A, PRO89A, PRO94A, SER113A, SER146A, SER151A, SER176A, SER25B, SER39B, SER3B, SER44B, SER47A, SER48A, SER55A, SER5A, SER66A, SER7A, THR112A, THR115A, THR122A, THR149A, THR170A, THR174A, THR178A, THR1A, THR26A, THR27A, THR27B, THR28B, THR2B, THR32A, THR34A, THR3A, THR40A, THR4A, THR57A, THR5B, THR65A, THR68A, THR84A, THR92A, THR96A, THR9A, TRP152A, TRP19B, TRP40B, TRP53A, TYR100A, TYR109A, TYR124A, TYR179A, TYR25A, TYR41B, TYR46A, TYR4B, TYR77A, VAL103A, VAL10B, VAL116A, VAL118A, VAL141A, VAL162A, VAL163A, VAL16B, VAL172A, VAL175A, VAL20B, VAL37A, VAL37B, VAL41A, VAL60A, VAL64A, VAL70A, VAL79A, VAL90A, VAL9B
• A-C: ASN17A, ASN17C, ASN59A, ASP14A, ASP14C, ASP54A, ASP54C, ASP91C, GLN15A, GLN15C, GLN16A, GLN16C, GLU29A, GLU29C, GLU2A, GLU2C, GLY12A, GLY12C, HIS51A, HIS51C, ILE19A, ILE19C, ILE50A, ILE50C, ILE8A, ILE8C, LEU18A, LEU18C, LYS10A, LYS10C, LYS28A, LYS56A, LYS56C, PHE11A, PHE11C, PHE6A, PHE6C, PRO13A, PRO13C, PRO49A, PRO49C, PRO89C, SER47A, SER47C, SER48A, SER48C, SER55A, SER55C, SER5A, SER5C, SER7A, SER7C, THR1A, THR1C, THR3A, THR3C, THR4A, THR4C, THR57A, THR57C, THR9A, THR9C, TYR46A, TYR46C, VAL90A, VAL90C
• A-D: ALA47D, ARG21D, ASN17A, ASP14A, GLN15A, GLN16A, GLU18D, GLU29A, GLU2A, GLU45D, GLY12A, GLY48D, HIS43D, ILE8A, LEU18A, LEU46D, LYS10A, PHE11A, PHE42D, PHE6A, PRO13A, PRO17D, PRO49A, SER39D, SER44D, SER47A, SER48A, SER5A, SER7A, THR1A, THR3A, THR9A, TRP19D, TRP40D, TYR41D, TYR46A, VAL20D
• A-G: ALA169G, ASN59G, SER5A, SER7A, THR170G, THR57G, THR9A
• B-C: ALA47B, ARG21B, ASN17C, ASP14C, GLN15C, GLN16C, GLU18B, GLU2C, GLU45B, GLY12C, HIS43B, ILE8C, LEU18C, LEU46B, LYS10C, PHE11C, PHE42B, PHE6C, PRO13C, PRO17B, PRO49C, SER39B, SER44B, SER47C, SER48C, SER5C, SER7C, THR1C, THR3C, THR9C, TRP19B, TRP40B, TYR41B, TYR46C, VAL20B
• B-D: ARG21B, ARG21D, HIS43B, TYR41D
• B-G: ALA169G, THR170G, TYR41B
• C-D: ALA117C, ALA153C, ALA160C, ALA165C, ALA168C, ALA26D, ALA30D, ALA33D, ALA34D, ALA36C, ALA44C, ALA47D, ALA61C, ALA73C, ALA80C, ALA88C, ARG135C, ARG21D, ARG30C, ARG38C, ARG43C, ASN125C, ASN142C, ASN148C, ASN156C, ASN161C, ASN167C, ASN171C, ASN17C, ASN39C, ASN59C, ASN62C, ASN75C, ASN78C, ASN7D, ASP121C, ASP140C, ASP23C, ASP54C, ASP72C, ASP81C, ASP91C, GLN114C, GLN155C, GLN15C, GLN21C, GLN95C, GLU119C, GLU14D, GLU159C, GLU18D, GLU29C, GLU2C, GLU31D, GLU36D, GLU45D, GLU8D, GLY102C, GLY138C, GLY157C, GLY22C, GLY23D, GLY24C, GLY29D, GLY42C, GLY48D, GLY58C, GLY82C, GLY97C, GLY98C, GLY99C, HIS136C, HIS35D, HIS43D, HIS51C, ILE137C, ILE139C, ILE147C, ILE164C, ILE19C, ILE22D, ILE50C, ILE52C, ILE71C, ILE87C, ILE8C, LEU101C, LEU12D, LEU154C, LEU173C, LEU177C, LEU18C, LEU31C, LEU33C, LEU38D, LEU45C, LEU46D, LEU6D, LYS10C, LYS111C, LYS13D, LYS150C, LYS158C, LYS28C, LYS35C, LYS56C, PHE104C, PHE11C, PHE120C, PHE123C, PHE15D, PHE166C, PHE24D, PHE32D, PHE42D, PHE63C, PHE67C, PHE69C, PHE6C, PHE83C, PHE85C, PHE86C, PRO11D, PRO17D, PRO180C, PRO49C, PRO74C, PRO89C, PRO94C, SER113C, SER146C, SER151C, SER176C, SER25D, SER39D, SER3D, SER44D, SER47C, SER48C, SER55C, SER5C, SER66C, SER7C, THR112C, THR115C, THR122C, THR149C, THR170C, THR174C, THR178C, THR1C, THR26C, THR27C, THR27D, THR28D, THR2D, THR32C, THR34C, THR3C, THR40C, THR4C, THR57C, THR5D, THR65C, THR68C, THR84C, THR92C, THR96C, THR9C, TRP152C, TRP19D, TRP40D, TRP53C, TYR100C, TYR109C, TYR179C, TYR25C, TYR41D, TYR46C, TYR4D, TYR77C, VAL103C, VAL10D, VAL116C, VAL118C, VAL141C, VAL162C, VAL163C, VAL16D, VAL172C, VAL175C, VAL20D, VAL37C, VAL37D, VAL41C, VAL60C, VAL64C, VAL70C, VAL79C, VAL90C, VAL9D
• C-E: ALA169C, ASN59C, SER5E, SER7E, THR170C, THR9E
• C-F: ALA169C, THR170C, TYR41F
• C-G: ALA168C, ALA168G, ALA169C, ALA169G, ASN167C, ASN167G, ASN59C, ASN59G, ASN62C, ASN62G, GLU2C, GLU2G, SER5C, SER5G, THR170C, THR170G, THR1C, THR1G, THR3C, THR3G, VAL60G, VAL64C, VAL64G
• C-H: ALA168C, ALA169C, ALA47H, ASN167C, ASN59C, ASN62C, GLU45H, GLY48H, HIS43H, LEU46H, SER44H, THR170C, THR1C, TYR41H
• D-G: ALA168G, ALA169G, ALA47D, ASN167G, ASN59G, ASN62G, GLU45D, GLY48D, HIS43D, LEU46D, SER44D, THR170G, THR1G, THR57G, TYR41D, VAL172G
• D-H: ALA47D, ALA47H, GLU45D, GLU45H, GLY48D, GLY48H, LEU46D, LEU46H
• E-F: ALA117E, ALA153E, ALA160E, ALA165E, ALA168E, ALA26F, ALA30F, ALA33F, ALA34F, ALA36E, ALA44E, ALA47F, ALA61E, ALA73E, ALA80E, ALA88E, ARG135E, ARG21F, ARG30E, ARG38E, ARG43E, ASN125E, ASN142E, ASN148E, ASN156E, ASN161E, ASN167E, ASN171E, ASN17E, ASN39E, ASN59E, ASN62E, ASN75E, ASN78E, ASN7F, ASP110E, ASP121E, ASP140E, ASP23E, ASP54E, ASP72E, ASP81E, ASP91E, GLN114E, GLN155E, GLN15E, GLN21E, GLN95E, GLU119E, GLU14F, GLU159E, GLU18F, GLU1F, GLU29E, GLU2E, GLU31F, GLU36F, GLU45F, GLU8F, GLY102E, GLY138E, GLY157E, GLY22E, GLY23F, GLY24E, GLY29F, GLY42E, GLY58E, GLY82E, GLY97E, GLY98E, GLY99E, HIS136E, HIS35F, HIS43F, HIS51E, ILE137E, ILE139E, ILE147E, ILE164E, ILE19E, ILE22F, ILE50E, ILE52E, ILE71E, ILE87E, ILE8E, LEU101E, LEU12F, LEU154E, LEU173E, LEU177E, LEU18E, LEU31E, LEU33E, LEU38F, LEU45E, LEU46F, LEU6F, LYS10E, LYS111E, LYS13F, LYS150E, LYS158E, LYS35E, LYS56E, PHE104E, PHE11E, PHE120E, PHE123E, PHE15F, PHE166E, PHE24F, PHE32F, PHE42F, PHE63E, PHE67E, PHE69E, PHE6E, PHE83E, PHE85E, PHE86E, PRO11F, PRO17F, PRO180E, PRO49E, PRO74E, PRO89E, PRO94E, SER113E, SER146E, SER151E, SER176E, SER25F, SER39F, SER3F, SER44F, SER47E, SER48E, SER55E, SER5E, SER66E, SER7E, THR112E, THR115E, THR122E, THR149E, THR170E, THR174E, THR178E, THR1E, THR26E, THR27E, THR27F, THR28F, THR2F, THR32E, THR34E, THR3E, THR40E, THR4E, THR57E, THR5F, THR65E, THR68E, THR84E, THR92E, THR96E, THR9E, TRP152E, TRP19F, TRP40F, TRP53E, TYR100E, TYR109E, TYR124E, TYR179E, TYR25E, TYR41F, TYR46E, TYR4F, TYR77E, VAL103E, VAL10F, VAL116E, VAL118E, VAL141E, VAL162E, VAL163E, VAL16F, VAL172E, VAL175E, VAL20F, VAL37E, VAL37F, VAL41E, VAL60E, VAL64E, VAL70E, VAL79E, VAL90E, VAL9F
• E-G: ASN17E, ASN17G, ASN59E, ASP14E, ASP14G, ASP54E, ASP54G, ASP91E, ASP91G, GLN15E, GLN15G, GLN16E, GLN16G, GLU29E, GLU29G, GLU2E, GLU2G, GLY12E, GLY12G, HIS51E, HIS51G, ILE19E, ILE19G, ILE50E, ILE50G, ILE8E, ILE8G, LEU18E, LEU18G, LYS10E, LYS10G, LYS28E, LYS56E, LYS56G, PHE11E, PHE11G, PHE6E, PHE6G, PRO13E, PRO13G, PRO49E, PRO49G, PRO89G, SER47E, SER47G, SER48E, SER48G, SER55E, SER5E, SER5G, SER7E, SER7G, THR1E, THR1G, THR26E, THR3E, THR3G, THR4E, THR4G, THR57E, THR9E, THR9G, TYR46E, TYR46G, VAL90E, VAL90G
• E-H: ALA47H, ARG21H, ASN17E, ASP14E, GLN15E, GLN16E, GLU18H, GLU2E, GLU45H, GLY12E, GLY48H, HIS43H, ILE19E, ILE8E, LEU18E, LEU46H, LYS10E, PHE11E, PHE42H, PHE6E, PRO13E, PRO17H, PRO49E, SER44H, SER47E, SER48E, SER5E, SER7E, THR1E, THR3E, THR9E, TRP19H, TRP40H, TYR41H, TYR46E, VAL20H
• F-G: ALA47F, ARG21F, ASN17G, ASP14G, GLN15G, GLN16G, GLU18F, GLU2G, GLU45F, GLY12G, HIS43F, ILE19G, ILE8G, LEU18G, LEU46F, LYS10G, PHE11G, PHE42F, PHE6G, PRO13G, PRO17F, PRO49G, SER39F, SER44F, SER47G, SER48G, SER5G, SER7G, THR1G, THR3G, THR9G, TRP19F, TRP40F, TYR41F, TYR46G, VAL20F
• F-H: ARG21F, ARG21H, HIS43F, TYR41H
• G-H: ALA117G, ALA153G, ALA160G, ALA165G, ALA168G, ALA26H, ALA30H, ALA33H, ALA34H, ALA36G, ALA44G, ALA47H, ALA61G, ALA73G, ALA80G, ALA88G, ARG135G, ARG21H, ARG30G, ARG38G, ARG43G, ASN125G, ASN142G, ASN148G, ASN156G, ASN161G, ASN167G, ASN171G, ASN17G, ASN39G, ASN59G, ASN62G, ASN75G, ASN78G, ASN7H, ASP110G, ASP121G, ASP140G, ASP23G, ASP54G, ASP72G, ASP81G, ASP91G, GLN114G, GLN155G, GLN15G, GLN21G, GLN95G, GLU119G, GLU14H, GLU159G, GLU18H, GLU29G, GLU2G, GLU31H, GLU36H, GLU45H, GLU8H, GLY102G, GLY138G, GLY157G, GLY22G, GLY23H, GLY24G, GLY29H, GLY42G, GLY48H, GLY58G, GLY82G, GLY97G, GLY98G, GLY99G, HIS136G, HIS35H, HIS43H, HIS51G, ILE137G, ILE139G, ILE144G, ILE147G, ILE164G, ILE19G, ILE22H, ILE50G, ILE52G, ILE71G, ILE87G, ILE8G, LEU101G, LEU12H, LEU154G, LEU173G, LEU177G, LEU18G, LEU31G, LEU33G, LEU38H, LEU45G, LEU46H, LEU6H, LYS10G, LYS111G, LYS13H, LYS150G, LYS158G, LYS28G, LYS35G, LYS56G, PHE104G, PHE11G, PHE120G, PHE123G, PHE15H, PHE166G, PHE24H, PHE32H, PHE42H, PHE63G, PHE67G, PHE69G, PHE6G, PHE83G, PHE85G, PHE86G, PRO11H, PRO17H, PRO180G, PRO49G, PRO74G, PRO89G, PRO94G, SER113G, SER146G, SER151G, SER176G, SER25H, SER39H, SER3H, SER44H, SER47G, SER48G, SER55G, SER5G, SER66G, SER7G, THR112G, THR115G, THR122G, THR149G, THR170G, THR174G, THR178G, THR1G, THR26G, THR27G, THR27H, THR28H, THR2H, THR32G, THR34G, THR3G, THR40G, THR4G, THR57G, THR5H, THR65G, THR68G, THR84G, THR92G, THR96G, THR9G, TRP152G, TRP19H, TRP40H, TRP53G, TYR100G, TYR109G, TYR124G, TYR179G, TYR25G, TYR41H, TYR46G, TYR4H, TYR77G, VAL103G, VAL10H, VAL116G, VAL118G, VAL141G, VAL162G, VAL163G, VAL16H, VAL172G, VAL175G, VAL20H, VAL37G, VAL37H, VAL41G, VAL60G, VAL64G, VAL70G, VAL79G, VAL90G, VAL9H