1WS5

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

• Total interactions analyzed: 28
• Total true interactions: 24
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 28
  • Norm. En. per Res.: -5.8891
• 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	-65.708	0.0	-170.449	-236.157	53	6	8	6367	0	1	0
A-C	-17.4243	-25.13	-36.8881	-79.4424	44	3	2	2000	2	2	4
A-D	-41.2466	0.0	-123.648	-164.8946	28	4	4	4249	0	2	1
A-E	0.0	0.0	-54.1412	-54.1412	37	6	0	2188	0	0	4
A-F	-27.5209	0.0	-83.8896	-111.4105	36	3	0	3174	0	0	0
A-G	0.0	0.0	-5.5988	-5.5988	5	0	1	277	0	0	0
B-C	-41.6152	0.0	-120.342	-161.9572	28	4	4	4134	0	2	1
B-D	0.0	0.0	-1.4545	-1.4545	8	0	1	251	0	0	0
B-E	-34.2911	0.0	-81.0933	-115.3844	37	3	0	3053	0	0	0
B-F	0.0	0.0	-0.0049	-0.0049	4	0	0	5	0	0	0
B-H	0.0	0.0	-1.8256	-1.8256	4	0	0	86	0	0	0
C-D	-66.4711	0.0	-161.206	-227.6771	53	8	8	6166	0	1	0
C-E	0.0	0.0	-4.9459	-4.9459	4	0	1	271	0	0	0
C-G	0.0	0.0	-46.6312	-46.6312	34	7	0	2125	0	0	4
C-H	-21.525	0.0	-81.7056	-103.2306	35	5	0	3042	0	0	0
D-F	0.0	0.0	-0.5721	-0.5721	4	0	0	42	0	0	0
D-G	-28.1411	0.0	-84.3538	-112.4949	36	4	0	3135	0	0	0
D-H	0.0	0.0	-0.0016	-0.0016	2	0	0	1	0	0	0
E-F	-66.8588	0.0	-176.337	-243.1958	55	8	7	6384	0	1	0
E-G	-26.1545	-29.1197	-38.1196	-93.3938	46	2	2	2055	2	2	4
E-H	-42.2594	0.0	-122.032	-164.2914	29	5	4	4237	0	2	1
F-G	-43.5412	-2.8739	-127.893	-174.3082	31	5	4	4464	0	2	1
F-H	0.0	0.0	-1.5499	-1.5499	8	0	1	265	0	0	0
G-H	-64.2949	0.0	-171.014	-235.3089	53	6	8	6306	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, 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, LEU34A, 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, MET66E, 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, 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, LEU34G, 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, 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
• 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