1UH0

crystal structure of jacalin- me-alpha-galnac complex

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 29
  • Norm. En. per Res.: -5.7416
• Hub Node: A(3)

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	-63.9202	0.0	-176.362	-240.2822	54	8	8	6412	0	3	1
A-C	-6.5359	-29.7985	-42.6886	-79.023	46	0	2	2010	4	2	5
A-D	-36.6331	0.0	-114.13	-150.7631	29	8	4	4098	0	3	1
B-C	-41.7283	0.0	-124.778	-166.5063	29	9	4	4229	0	3	1
B-D	0.0	0.0	-1.5744	-1.5744	8	0	2	268	0	0	0
C-D	-64.6473	0.0	-171.35	-235.9973	54	7	8	6412	0	3	1
E-F	-64.3003	0.0	-174.751	-239.0513	54	7	8	6378	0	3	1
E-G	-6.3554	-28.1979	-35.4949	-70.0482	47	1	2	1841	4	2	4
E-H	-36.6698	0.0	-106.442	-143.1118	28	7	4	4038	0	3	1
F-G	-38.4841	0.0	-110.555	-149.0391	28	7	4	4129	0	3	1
F-H	0.0	0.0	-1.4858	-1.4858	7	0	1	256	0	0	0
G-H	-58.1339	0.0	-166.127	-224.2609	54	5	8	6247	0	3	1

Interface residues

• A-B: ALA17B, ALA8A, ARG82A, ASN105A, ASN74A, 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, ASP5A, GLU109A, GLU109C, GLY101A, GLY101C, GLY111C, 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
• 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, TYR130C, VAL10B, VAL12B, VAL68C
• B-D: THR9B, THR9D, TRP15B, TRP15D, VAL10B, VAL10D, VAL12B, VAL12D
• C-D: ALA17D, ALA8C, ARG82C, ASN105C, ASN74C, 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
• E-F: ALA17F, ALA8E, ARG82E, ASN105E, ASN74E, ASP125E, ASP5E, GLN8F, GLY115E, GLY118E, GLY13F, GLY16F, GLY1E, GLY70E, GLY73E, GLY7E, ILE108E, ILE113E, ILE11F, LEU106E, LEU112E, LEU124E, LEU131E, LEU133E, LEU84E, LYS117E, LYS18F, MET129E, PHE104E, PHE116E, PHE127E, PHE9E, PRO103E, PRO107E, PRO14F, SER119E, SER128E, SER132E, 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, GLY111G, 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
• F-G: ASN105G, ASN110G, GLN8F, GLU109G, GLU67G, GLY111G, GLY13F, GLY16F, ILE108G, ILE113G, ILE11F, LEU106G, LEU112G, LEU131G, LEU133G, LYS18F, LYS87G, MET66G, PHE104G, PRO107G, PRO14F, SER132G, SER7F, THR9F, TRP15F, TYR130G, VAL10F, VAL12F
• F-H: THR9H, TRP15F, TRP15H, VAL10F, VAL10H, VAL12F, VAL12H
• G-H: ALA17H, ALA8G, ARG82G, ASN105G, ASN74G, 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