2VUC

pa-iil lectin from pseudomonas aeruginosa complexed with fucose-derived glycomimetics

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 52
  • Norm. En. per Res.: -3.6069
• 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	-43.5112	37.3081	-342.26	-348.4631	126	4	20	14590	0	2	12
A-C	0.0	0.0	-29.9433	-29.9433	38	1	5	1287	0	0	1
A-D	-67.6668	0.0	-112.357	-180.0238	52	8	7	4742	0	2	0
B-C	-73.3238	0.0	-114.237	-187.5608	52	9	7	4807	0	2	0
B-D	0.0	0.0	-32.7296	-32.7296	37	2	6	1570	0	0	1
C-D	-36.6175	0.0	-329.898	-366.5155	124	5	20	14079	0	2	12

Interface residues

• A-B: ALA105A, ALA105B, ALA18A, ALA18B, ALA20A, ALA20B, ALA48A, ALA48B, ALA79A, ALA79B, ALA90A, ALA90B, ARG13A, ARG13B, ASN100A, ASN100B, ASN103A, ASN103B, ASN110A, ASN110B, ASN21A, ASN21B, ASN46A, ASN46B, ASN47A, ASN47B, ASN85A, ASN85B, ASN88A, ASN88B, ASP101A, ASP101B, ASP104A, ASP104B, ASP75A, ASP75B, ASP99A, ASP99B, GLN3A, GLN3B, GLN43B, GLN53A, GLN53B, GLN80A, GLN80B, GLU86A, GLU86B, GLU95A, GLU95B, GLY114A, GLY114B, GLY15A, GLY15B, GLY4A, GLY4B, GLY51A, GLY51B, GLY93A, GLY93B, ILE109A, ILE109B, ILE50A, ILE82A, ILE82B, LEU113A, LEU113B, LEU55A, LEU55B, LEU76A, LEU76B, LEU83A, LEU83B, LEU87A, LEU87B, LEU91A, LEU91B, PHE14A, PHE14B, PHE19A, PHE19B, PHE6A, PHE6B, PHE89A, PHE89B, PRO112A, PRO112B, SER22A, SER22B, SER23A, SER23B, SER44A, SER44B, SER78A, SER78B, SER94A, SER94B, THR17A, THR17B, THR45A, THR45B, THR52A, THR52B, THR84A, THR84B, TRP111A, TRP111B, TYR102A, TYR102B, VAL106A, VAL106B, VAL107A, VAL107B, VAL108A, VAL108B, VAL16A, VAL16B, VAL49A, VAL49B, VAL54A, VAL54B, VAL77A, VAL77B, VAL81A, VAL81B, VAL92A, VAL92B
• A-C: ALA1A, ALA1C, ALA79A, ALA79C, ASN100A, ASN100C, ASP75A, ASP75C, GLN3A, GLN3C, GLN80A, GLN80C, GLU95A, GLU95C, GLY93A, GLY93C, ILE82A, ILE82C, LEU76A, LEU76C, LEU83A, LEU83C, LEU91A, LEU91C, SER78A, SER78C, SER94A, SER94C, THR2A, THR2C, THR84A, THR84C, TYR102A, TYR102C, VAL77A, VAL77C, VAL81A, VAL81C
• A-D: ALA1A, ALA1D, ALA79A, ALA79D, ALA90A, ALA90D, ASN85A, ASN85D, ASN88A, ASN88D, GLN3A, GLN3D, GLN80A, GLN80D, GLU86A, GLU86D, GLY4A, GLY4D, GLY61A, GLY61D, ILE82A, ILE82D, LEU83A, LEU83D, LEU87A, LEU87D, LEU8A, LEU8D, LEU91A, LEU91D, LYS62A, LYS62D, PHE6A, PHE6D, PHE89A, PHE89D, SER78A, SER78D, THR2A, THR2D, THR7A, THR7D, THR84A, THR84D, TRP111A, TRP111D, VAL5A, VAL5D, VAL63A, VAL63D, VAL81A, VAL81D
• B-C: ALA1B, ALA1C, ALA79B, ALA79C, ALA90B, ALA90C, ASN85B, ASN85C, ASN88B, ASN88C, GLN3B, GLN3C, GLN80B, GLN80C, GLU86B, GLU86C, GLY4B, GLY4C, GLY61B, GLY61C, ILE82B, ILE82C, LEU83B, LEU83C, LEU87B, LEU87C, LEU8B, LEU8C, LEU91B, LEU91C, LYS62B, LYS62C, PHE6B, PHE6C, PHE89B, PHE89C, SER78B, SER78C, THR2B, THR2C, THR7B, THR7C, THR84B, THR84C, TRP111B, TRP111C, VAL5B, VAL5C, VAL63B, VAL63C, VAL81B, VAL81C
• B-D: ALA1B, ALA1D, ALA79B, ALA79D, ASN100B, ASN100D, ASP75B, ASP75D, GLN3B, GLN3D, GLN80B, GLN80D, GLU95B, GLU95D, GLY93B, GLY93D, ILE82B, ILE82D, LEU76B, LEU76D, LEU83B, LEU83D, LEU91B, SER78B, SER78D, SER94B, SER94D, THR2B, THR2D, THR84B, THR84D, TYR102B, TYR102D, VAL77B, VAL77D, VAL81B, VAL81D
• C-D: ALA105C, ALA105D, ALA18C, ALA18D, ALA20C, ALA20D, ALA48C, ALA48D, ALA79C, ALA79D, ALA90C, ALA90D, ARG13C, ARG13D, ASN100C, ASN100D, ASN103C, ASN103D, ASN110C, ASN110D, ASN21C, ASN21D, ASN46C, ASN46D, ASN47C, ASN47D, ASN85C, ASN85D, ASN88C, ASN88D, ASP101C, ASP101D, ASP104C, ASP104D, ASP75C, ASP75D, ASP99C, ASP99D, GLN3C, GLN3D, GLN53C, GLN53D, GLN80C, GLN80D, GLU86C, GLU86D, GLU95C, GLU95D, GLY114C, GLY114D, GLY15C, GLY15D, GLY4C, GLY4D, GLY51C, GLY51D, GLY93C, GLY93D, ILE109C, ILE109D, ILE82C, ILE82D, LEU113C, LEU113D, LEU55C, LEU55D, LEU76C, LEU76D, LEU83C, LEU83D, LEU87C, LEU87D, LEU91C, LEU91D, PHE14C, PHE14D, PHE19C, PHE19D, PHE6C, PHE6D, PHE89C, PHE89D, PRO112C, PRO112D, SER22C, SER22D, SER23C, SER23D, SER44C, SER44D, SER78C, SER78D, SER94C, SER94D, THR17C, THR17D, THR45C, THR45D, THR52C, THR52D, THR84C, THR84D, TRP111C, TRP111D, TYR102C, TYR102D, VAL106C, VAL106D, VAL107C, VAL107D, VAL108C, VAL108D, VAL16C, VAL16D, VAL49C, VAL49D, VAL54C, VAL54D, VAL77C, VAL77D, VAL81C, VAL81D, VAL92C, VAL92D