3L5T

crystal structure of macrophage migration inhibitory factor (mif) with thiophenepiperazinylquinolinone inhibitor at 1.86a resolution

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 101
  • Norm. En. per Res.: -4.5338
• Hub Node: A(2)

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	-121.1392	0.0	-354.16	-475.2992	107	17	8	13328	0	4	6
A-C	-115.8871	0.0	-342.026	-457.9131	101	16	8	12692	0	3	5
B-C	-118.8408	0.0	-367.345	-486.1858	109	20	8	13367	0	4	6

Interface residues

• A-B: ALA103B, ALA104B, ALA114B, ALA27B, ALA38B, ALA48A, ALA57A, ALA70A, ALA84A, ARG11B, ARG73A, ARG93A, ASN102B, ASN105B, ASN109B, ASN110B, ASN6A, ASN6B, ASN72A, ASN8A, ASN97A, ASP100A, ASP16B, ASP44A, ASP92A, CYS56A, CYS59A, CYS80A, GLN24B, GLN35B, GLN45A, GLN45B, GLN71A, GLU116B, GLY107B, GLY17B, GLY50A, GLY51A, GLY68A, GLY69A, GLY81A, HIS117B, HIS40B, HIS62A, HIS62B, ILE37B, ILE4A, ILE4B, ILE64B, ILE67A, ILE96A, LEU115B, LEU19B, LEU22B, LEU46A, LEU58A, LEU61A, LEU61B, LEU78A, LEU79A, LEU82A, LEU83A, LYS32B, LYS77A, MET101B, MET2B, MET47A, PHE113B, PHE18B, PHE3B, PHE49A, PRO15B, PRO1B, PRO33B, PRO34B, PRO43A, PRO43B, PRO91A, SER111B, SER20B, SER52A, SER53A, SER60A, SER60B, SER63B, SER74A, SER76A, SER90A, THR112B, THR23B, THR7A, TRP108B, TYR36B, TYR75A, TYR95A, TYR98A, TYR99A, TYR99B, VAL106B, VAL14B, VAL39B, VAL41B, VAL42A, VAL42B, VAL5A, VAL5B, VAL94A
• A-C: ALA103A, ALA104A, ALA114A, ALA27A, ALA38A, ALA48C, ALA57C, ALA70C, ALA84C, ARG11A, ARG73C, ARG93C, ASN102A, ASN105A, ASN109A, ASN110A, ASN6A, ASN6C, ASN72C, ASN8C, ASN97C, ASP100C, ASP44C, ASP92C, CYS56C, CYS59C, CYS80C, GLN24A, GLN35A, GLN45A, GLN45C, GLN71C, GLY107A, GLY17A, GLY50C, GLY51C, GLY68C, GLY69C, GLY81C, HIS40A, HIS62A, HIS62C, ILE37A, ILE4A, ILE4C, ILE64A, ILE67C, ILE96C, LEU19A, LEU22A, LEU46C, LEU58C, LEU61A, LEU61C, LEU78C, LEU79C, LEU82C, LYS77C, MET101A, MET2A, MET47C, PHE113A, PHE18A, PHE3A, PHE49C, PRO15A, PRO1A, PRO33A, PRO34A, PRO43A, PRO43C, PRO91C, SER111A, SER20A, SER52C, SER53C, SER60A, SER60C, SER63A, SER74C, SER76C, SER90C, THR112A, THR23A, THR7C, TRP108A, TYR36A, TYR75C, TYR95C, TYR98C, TYR99A, TYR99C, VAL106A, VAL14A, VAL39A, VAL41A, VAL42A, VAL42C, VAL5A, VAL5C, VAL94C
• B-C: ALA103C, ALA104C, ALA114C, ALA27C, ALA38C, ALA48B, ALA57B, ALA70B, ALA84B, ARG11C, ARG73B, ARG93B, ASN102C, ASN105C, ASN109C, ASN110C, ASN6B, ASN6C, ASN72B, ASN8B, ASN97B, ASP100B, ASP16C, ASP44B, ASP92B, CYS56B, CYS59B, CYS80B, GLN24C, GLN35C, GLN45B, GLN45C, GLN71B, GLU116C, GLU21C, GLY107C, GLY17C, GLY50B, GLY51B, GLY68B, GLY69B, GLY81B, HIS117C, HIS40C, HIS62B, HIS62C, ILE37C, ILE4B, ILE4C, ILE64C, ILE67B, ILE96B, LEU115C, LEU19C, LEU22C, LEU46B, LEU58B, LEU61B, LEU61C, LEU78B, LEU79B, LEU82B, LEU87C, LYS32C, LYS77B, MET101C, MET2C, MET47B, PHE113C, PHE18C, PHE3C, PHE49B, PRO15C, PRO1C, PRO33C, PRO34C, PRO43B, PRO43C, PRO91B, SER111C, SER20C, SER52B, SER53B, SER60B, SER60C, SER63C, SER74B, SER76B, SER90B, THR112C, THR23C, THR7B, THR7C, TRP108C, TYR36C, TYR75B, TYR95B, TYR98B, TYR99B, TYR99C, VAL106C, VAL14C, VAL39C, VAL41C, VAL42B, VAL42C, VAL5B, VAL5C, VAL94B