1XXR

structure of a mannose-specific jacalin-related lectin from morus nigra in complex with mannose

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 78
  • Norm. En. per Res.: -5.2361
• 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	-57.4988	0.0	-333.906	-391.4048	105	26	0	11209	0	0	3
A-C	0.0	0.0	-8.5723	-8.5723	20	0	1	593	0	0	0
A-D	-121.2324	-3.4753	-283.709	-408.4166	78	28	11	10544	3	6	6
B-C	-99.524	-6.8892	-299.13	-405.5432	80	19	11	10750	4	6	6
B-D	0.0	0.0	-7.8058	-7.8058	20	0	1	561	0	0	0
C-D	-71.5947	0.0	-329.062	-400.6567	105	27	0	11288	0	0	4

Interface residues

• A-B: ARG39A, ARG39B, ASN117A, ASN117B, ASN138A, ASN138B, ASN59A, ASN59B, ASN86A, ASN86B, ASP31A, ASP31B, ASP32A, ASP32B, ASP57A, ASP57B, ASP83A, ASP83B, GLN15A, GLN15B, GLN61A, GLN61B, GLN9A, GLN9B, GLU137A, GLU137B, GLU87A, GLU87B, GLY12A, GLY12B, GLY139A, GLY139B, GLY143A, GLY143B, GLY33A, GLY33B, GLY37A, GLY37B, GLY60A, GLY60B, GLY65A, GLY65B, HIS158A, HIS158B, ILE136A, ILE136B, ILE141A, ILE141B, ILE17A, ILE17B, ILE38A, ILE38B, LEU140A, LEU140B, LEU159A, LEU159B, LEU161A, LEU161B, LEU58A, LEU58B, LEU82A, LEU82B, LEU89A, LEU89B, LYS118A, PHE63A, PHE63B, PHE84A, PHE84B, PHE88A, PHE88B, PRO62A, PRO62B, PRO66A, PRO66B, PRO85A, PRO85B, SER14A, SER14B, SER160A, SER160B, SER34A, SER34B, THR10A, THR10B, THR11A, THR11B, THR13A, THR13B, THR16A, THR16B, THR36A, THR36B, THR64A, THR64B, THR8A, THR8B, TYR35A, TYR35B, TYR56A, TYR56B, VAL142A, VAL142B, VAL90A, VAL90B
• A-C: ASN138C, GLN15A, GLN15C, GLN9A, GLN9C, GLU18A, GLU18C, ILE17A, ILE17C, LEU161A, LEU161C, LYS145A, LYS145C, SER160A, SER160C, THR10C, THR16A, THR16C, THR8A, THR8C
• A-D: ARG147D, ASN138A, ASN138D, ASP31A, ASP31D, GLN15A, GLN15D, GLU137A, GLU137D, GLU18A, GLU18D, GLY129A, GLY129D, GLY139A, GLY139D, GLY146A, GLY146D, GLY156A, GLY156D, GLY20A, GLY20D, GLY23A, GLY23D, HIS158A, HIS158D, ILE136A, ILE136D, ILE141A, ILE141D, ILE155A, ILE155D, ILE17A, ILE17D, LEU134A, LEU134D, LEU140A, LEU140D, LEU159A, LEU159D, LEU161A, LEU161D, LEU21A, LEU21D, LYS145A, LYS145D, PHE132A, PHE132D, PHE157A, PHE157D, PRO131A, PRO131D, PRO135A, PRO135D, SER133A, SER133D, SER14A, SER14D, SER160A, SER160D, SER91A, SER91D, THR130A, THR130D, THR16A, THR16D, THR96A, TRP22A, TRP22D, TYR95A, TYR95D, VAL142A, VAL142D, VAL19A, VAL19D, VAL90A, VAL90D, VAL92A, VAL92D
• B-C: ARG147B, ASN138B, ASN138C, ASP31B, ASP31C, GLN15B, GLN15C, GLU137B, GLU137C, GLU18B, GLU18C, GLY129B, GLY129C, GLY139B, GLY139C, GLY146B, GLY146C, GLY156B, GLY156C, GLY20B, GLY20C, GLY23B, GLY23C, HIS158B, HIS158C, ILE136B, ILE136C, ILE141B, ILE141C, ILE155B, ILE155C, ILE17B, ILE17C, LEU134B, LEU134C, LEU140B, LEU140C, LEU159B, LEU159C, LEU161B, LEU161C, LEU21B, LEU21C, LYS145B, LYS145C, PHE132B, PHE132C, PHE157B, PHE157C, PRO131B, PRO131C, PRO135B, PRO135C, SER133B, SER133C, SER14B, SER14C, SER160B, SER160C, SER91B, SER91C, SER93C, THR130B, THR130C, THR16B, THR16C, THR96B, THR96C, TRP22B, TRP22C, TYR95B, TYR95C, VAL142B, VAL142C, VAL19B, VAL19C, VAL90B, VAL90C, VAL92B, VAL92C
• B-D: ASN138B, ASN138D, GLN15B, GLN15D, GLN9B, GLN9D, GLU18B, GLU18D, ILE17B, ILE17D, LEU161B, LEU161D, LYS145B, LYS145D, SER160B, SER160D, THR16B, THR16D, THR8B, THR8D
• C-D: ARG39C, ARG39D, ASN117C, ASN117D, ASN138C, ASN138D, ASN59C, ASN59D, ASN86C, ASN86D, ASP31C, ASP31D, ASP32C, ASP32D, ASP57C, ASP57D, ASP83C, ASP83D, GLN15C, GLN15D, GLN61C, GLN61D, GLN9C, GLN9D, GLU137C, GLU137D, GLU87C, GLU87D, GLY12C, GLY12D, GLY139C, GLY139D, GLY143C, GLY143D, GLY33C, GLY33D, GLY37C, GLY37D, GLY60C, GLY60D, GLY65C, GLY65D, HIS158C, HIS158D, ILE136C, ILE136D, ILE141C, ILE141D, ILE17C, ILE17D, ILE38C, ILE38D, LEU140C, LEU140D, LEU159C, LEU159D, LEU161C, LEU161D, LEU58C, LEU58D, LEU82C, LEU82D, LEU89C, LEU89D, LYS118C, PHE63C, PHE63D, PHE84C, PHE84D, PHE88C, PHE88D, PRO62C, PRO62D, PRO66C, PRO66D, PRO85C, PRO85D, SER14C, SER14D, SER160C, SER160D, SER34C, SER34D, THR10C, THR10D, THR11C, THR11D, THR13C, THR13D, THR16C, THR16D, THR36C, THR36D, THR64C, THR64D, THR8C, THR8D, TYR35C, TYR35D, TYR56C, TYR56D, VAL142C, VAL142D, VAL90C, VAL90D