1WS4

crystal structure of jacalin- me-alpha-mannose complex: promiscuity vs specificity

• Total interactions analyzed: 28
• Total true interactions: 24
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 28
  • Norm. En. per Res.: -5.8837
• Hub Node: A(6)

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	-65.547	0.0	-169.363	-234.91	53	7	8	6320	0	1	0
A-C	-17.7811	-25.1917	-36.7393	-79.7121	44	3	2	1974	2	2	4
A-D	-40.6783	0.0	-120.635	-161.3133	29	7	4	4284	0	2	1
A-E	0.0	0.0	-50.4264	-50.4264	37	8	0	2181	0	0	4
A-F	-28.6051	0.0	-83.6374	-112.2425	35	3	0	3108	0	0	0
A-G	0.0	0.0	-5.8721	-5.8721	5	0	1	277	0	0	0
B-C	-41.2352	0.0	-123.508	-164.7432	28	6	4	4165	0	2	1
B-D	0.0	0.0	-1.5356	-1.5356	8	0	1	262	0	0	0
B-E	-34.3117	0.0	-80.4142	-114.7259	36	2	0	3036	0	0	0
B-F	0.0	0.0	-0.0054	-0.0054	4	0	0	5	0	0	0
B-H	0.0	0.0	-1.5041	-1.5041	4	0	0	83	0	0	0
C-D	-66.2851	0.0	-164.432	-230.7171	53	8	8	6191	0	1	0
C-E	0.0	0.0	-5.3229	-5.3229	4	0	1	271	0	0	0
C-G	0.0	0.0	-45.2869	-45.2869	36	7	0	2107	0	0	4
C-H	-22.1092	0.0	-81.4175	-103.5267	35	5	0	3015	0	0	0
D-F	0.0	0.0	-0.5764	-0.5764	4	0	0	43	0	0	0
D-G	-25.9594	0.0	-84.4603	-110.4197	35	4	0	3104	0	0	0
D-H	0.0	0.0	-0.0015	-0.0015	2	0	0	1	0	0	0
E-F	-64.669	0.0	-175.389	-240.058	56	8	8	6487	0	1	0
E-G	-26.5605	-29.5198	-37.8711	-93.9515	46	2	2	2034	2	2	5
E-H	-41.6138	0.0	-120.81	-162.4238	29	6	4	4211	0	2	1
F-G	-44.175	0.0	-126.822	-170.997	32	4	4	4372	0	2	1
F-H	0.0	0.0	-1.6409	-1.6409	8	0	1	268	0	0	0
G-H	-66.3665	0.0	-169.962	-236.3285	53	6	8	6318	0	1	0

Interface residues

• A-B: ALA17B, ALA8A, ARG82A, ASN105A, ASP125A, ASP5A, GLN8B, GLY115A, GLY118A, GLY13B, GLY16B, GLY1A, GLY70A, GLY73A, GLY7A, ILE108A, ILE113A, ILE11B, LEU106A, LEU112A, LEU124A, LEU131A, LEU133A, LEU84A, LYS117A, LYS18B, MET129A, PHE104A, PHE116A, PHE127A, PHE9A, PRO103A, PRO107A, PRO14B, SER119A, SER128A, SER132A, SER7B, THR102A, THR72A, THR9B, TRP15B, TYR126A, TYR130A, TYR71A, TYR78A, VAL10B, VAL114A, VAL12B, VAL68A, VAL79A, VAL80A, VAL81A
• A-C: ASN105A, ASN105C, ASN110A, ASN110C, GLU109A, GLU109C, GLY101A, GLY101C, GLY118A, GLY118C, ILE108A, ILE108C, LEU106A, LEU106C, LEU131A, LEU131C, LEU133A, LEU133C, LYS117A, LYS117C, MET129A, MET129C, PHE104A, PHE104C, PHE127A, PHE127C, PRO103A, PRO103C, PRO107A, PRO107C, SER128A, SER128C, SER132A, SER132C, THR102A, THR102C, THR72A, THR72C, TYR126A, TYR126C, TYR130A, TYR130C, TYR71A, TYR71C
• A-D: ASN105A, ASN110A, GLN8D, GLU109A, GLU67A, GLY111A, GLY13D, GLY16D, ILE108A, ILE113A, ILE11D, LEU106A, LEU112A, LEU131A, LEU133A, LYS18D, LYS87A, MET66A, PHE104A, PRO107A, PRO14D, SER132A, SER7D, THR9D, TRP15D, TYR130A, VAL10D, VAL12D, VAL68A
• A-E: ALA8A, ALA8E, ASN35A, ASN35E, ASP33A, ASP33E, ASP5A, ASP5E, ASP6A, ASP6E, GLN42E, GLY115A, GLY115E, GLY36A, GLY36E, GLY7A, GLY7E, LEU34A, LEU34E, PHE9A, PHE9E, PRO38A, PRO38E, SER132A, SER132E, SER37A, SER37E, THR10A, THR10E, TYR130A, TYR130E, TYR32A, TYR32E, TYR39A, TYR39E, VAL114A, VAL114E
• A-F: ALA8A, ARG13A, ASN110A, ASN35A, ASN89A, ASP33A, ASP59A, GLN3F, GLN8F, GLU109A, GLU63A, GLY111A, GLY11A, GLY36A, GLY5F, ILE113A, ILE12A, ILE65A, ILE6F, LEU112A, LEU131A, LEU133A, LEU58A, PHE60A, PHE9A, PRO61A, SER132A, SER4F, SER62A, SER7F, THR10A, THR9F, TYR64A, VAL10F, VAL114A
• A-G: ASN110A, LEU133A, LEU133G, SER132A, SER132G
• B-C: ASN105C, ASN110C, GLN8B, GLU109C, GLU67C, GLY111C, GLY13B, GLY16B, ILE108C, ILE113C, ILE11B, LEU106C, LEU112C, LEU131C, LEU133C, LYS18B, LYS87C, MET66C, PHE104C, PRO107C, PRO14B, SER132C, SER7B, THR9B, TRP15B, VAL10B, VAL12B, VAL68C
• B-D: THR9B, THR9D, TRP15B, TRP15D, VAL10B, VAL10D, VAL12B, VAL12D
• B-E: ALA8E, ARG13E, ASN110E, ASN35E, ASN89E, ASP33E, ASP59E, GLN3B, GLN8B, GLU109E, GLU63E, GLY111E, GLY11E, GLY36E, GLY5B, ILE113E, ILE12E, ILE65E, ILE6B, LEU112E, LEU131E, LEU133E, LEU34E, LEU58E, PHE60E, PHE9E, PRO61E, SER132E, SER4B, SER62E, SER7B, THR10E, THR9B, TYR64E, VAL10B, VAL114E
• B-F: SER7B, SER7F, THR9B, THR9F
• B-H: GLN3B, GLN3H, GLN8B, GLN8H
• C-D: ALA17D, ALA8C, ARG82C, ASN105C, ASP125C, ASP5C, GLN8D, GLY115C, GLY118C, GLY13D, GLY16D, GLY1C, GLY70C, GLY73C, GLY7C, ILE108C, ILE113C, ILE11D, LEU106C, LEU112C, LEU124C, LEU131C, LEU133C, LEU84C, LYS117C, LYS18D, MET129C, PHE104C, PHE116C, PHE127C, PHE9C, PRO103C, PRO107C, PRO14D, SER119C, SER128C, SER132C, SER7D, THR102C, THR72C, THR9D, TRP15D, TYR126C, TYR130C, TYR71C, TYR78C, VAL10D, VAL114C, VAL12D, VAL68C, VAL79C, VAL80C, VAL81C
• C-E: LEU133C, LEU133E, SER132C, SER132E
• C-G: ALA8C, ALA8G, ASN35C, ASN35G, ASP33C, ASP33G, ASP5C, ASP5G, ASP6C, ASP6G, GLY115C, GLY115G, GLY36C, GLY36G, GLY7C, GLY7G, LEU34C, LEU34G, PHE9C, PHE9G, PRO38C, PRO38G, SER132C, SER132G, SER37C, SER37G, THR10C, THR10G, TYR130C, TYR130G, TYR32C, TYR32G, TYR39C, TYR39G, VAL114C, VAL114G
• C-H: ALA8C, ARG13C, ASN110C, ASN35C, ASN89C, ASP33C, ASP59C, GLN3H, GLN8H, GLU109C, GLU63C, GLY111C, GLY11C, GLY36C, GLY5H, ILE113C, ILE12C, ILE65C, ILE6H, LEU112C, LEU133C, LEU58C, MET66C, PHE60C, PHE9C, PRO61C, SER132C, SER4H, SER62C, SER7H, THR10C, THR9H, TYR64C, VAL10H, VAL114C
• D-F: GLN3D, GLN3F, GLN8D, GLN8F
• D-G: ALA8G, ARG13G, ASN110G, ASN35G, ASN89G, ASP33G, ASP59G, GLN3D, GLN8D, GLU109G, GLU63G, GLY111G, GLY11G, GLY36G, GLY5D, ILE113G, ILE12G, ILE65G, ILE6D, LEU112G, LEU133G, LEU58G, MET66G, PHE60G, PHE9G, PRO61G, SER132G, SER4D, SER62G, SER7D, THR10G, THR9D, TYR64G, VAL10D, VAL114G
• D-H: SER7D, THR9H
• E-F: ALA17F, ALA3E, ALA8E, ARG82E, ASN105E, ASP125E, ASP5E, GLN8F, GLY115E, GLY118E, GLY13F, GLY16F, GLY1E, GLY70E, GLY73E, GLY7E, ILE108E, ILE113E, ILE11F, ILE6F, LEU106E, LEU112E, LEU124E, LEU131E, LEU133E, LEU84E, LYS117E, LYS18F, MET129E, PHE104E, PHE116E, PHE127E, PHE9E, PRO103E, PRO107E, PRO14F, SER119E, SER128E, SER132E, SER19F, SER7F, THR102E, THR72E, THR9F, TRP15F, TYR126E, TYR130E, TYR71E, TYR78E, VAL10F, VAL114E, VAL12F, VAL68E, VAL79E, VAL80E, VAL81E
• E-G: ASN105E, ASN105G, ASN110E, ASN110G, ASP5E, ASP5G, GLU109E, GLU109G, GLY101E, GLY101G, GLY118E, GLY118G, ILE108E, ILE108G, LEU106E, LEU106G, LEU131E, LEU131G, LEU133E, LEU133G, LYS117E, LYS117G, MET129E, MET129G, PHE104E, PHE104G, PHE127E, PHE127G, PRO103E, PRO103G, PRO107E, PRO107G, SER128E, SER128G, SER132E, SER132G, THR102E, THR102G, THR72E, THR72G, TYR126E, TYR126G, TYR130E, TYR130G, TYR71E, TYR71G
• E-H: ASN105E, ASN110E, GLN8H, GLU109E, GLU67E, GLY111E, GLY13H, GLY16H, ILE108E, ILE113E, ILE11H, LEU106E, LEU112E, LEU131E, LEU133E, LYS18H, LYS87E, MET66E, PHE104E, PRO107E, PRO14H, SER132E, SER7H, THR9H, TRP15H, TYR130E, VAL10H, VAL12H, VAL68E
• F-G: ALA20F, ASN105G, ASN110G, ASN89G, GLN8F, GLU109G, GLU67G, GLY111G, GLY13F, GLY16F, ILE108G, ILE113G, ILE11F, LEU106G, LEU112G, LEU131G, LEU133G, LYS18F, LYS87G, MET66G, PHE104G, PRO107G, PRO14F, SER132G, SER19F, SER7F, THR9F, TRP15F, TYR130G, VAL10F, VAL12F, VAL68G
• F-H: THR9F, THR9H, TRP15F, TRP15H, VAL10F, VAL10H, VAL12F, VAL12H
• G-H: ALA17H, ALA8G, ARG82G, ASN105G, ASP125G, ASP5G, GLN8H, GLY115G, GLY118G, GLY13H, GLY16H, GLY1G, GLY70G, GLY73G, GLY7G, ILE108G, ILE113G, ILE11H, LEU106G, LEU112G, LEU124G, LEU131G, LEU133G, LEU84G, LYS117G, LYS18H, MET129G, PHE104G, PHE116G, PHE127G, PHE9G, PRO103G, PRO107G, PRO14H, SER119G, SER128G, SER132G, SER7H, THR102G, THR72G, THR9H, TRP15H, TYR126G, TYR130G, TYR71G, TYR78G, VAL10H, VAL114G, VAL12H, VAL68G, VAL79G, VAL80G, VAL81G