3IK6

crystal structure of the ampa subunit glur2 bound to the allosteric modulator, chlorothiazide

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 108
  • Norm. En. per Res.: -2.1244
• Hub Node: B(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
B-E	-43.2734	-8.391	-177.77	-229.4344	108	6	4	8493	2	41	35
B-H	-6.1095	-0.995	-10.0136	-17.1181	15	2	0	574	0	6	8
E-H	-34.9027	4.2233	-53.8154	-84.4949	47	7	0	2532	4	30	29

Interface residues

• B-E: ALA223B, ALA223E, ALA233E, ALA237B, ALA237E, ARG149B, ARG149E, ARG96B, ARG96E, ASN232B, ASN232E, ASN235B, ASN235E, ASP101B, ASP101E, ASP216B, ASP216E, ASP248B, ASP248E, GLN244B, GLN244E, GLU145B, GLU145E, GLU243B, GLU243E, GLU97B, GLU97E, GLU98B, GLU98E, GLY219B, GLY219E, GLY221B, GLY221E, GLY245B, GLY245E, ILE100B, ILE100E, ILE152B, ILE152E, ILE222B, ILE222E, ILE92B, ILE92E, LEU109B, LEU109E, LEU215B, LEU215E, LEU236B, LEU236E, LEU239B, LEU239E, LEU241B, LEU241E, LEU246B, LEU246E, LEU247B, LEU247E, LEU94B, LEU94E, LYS104B, LYS104E, LYS151B, LYS151E, LYS218B, LYS218E, LYS226B, LYS226E, LYS240B, LYS240E, LYS249B, LYS249E, LYS251B, MET107B, MET107E, PHE102B, PHE102E, PHE106B, PHE106E, PHE146B, PHE146E, PHE155B, PHE155E, PRO105B, PRO105E, SER103B, SER103E, SER108B, SER108E, SER142B, SER142E, SER150B, SER150E, SER217B, SER217E, SER242B, SER242E, THR91B, THR91E, THR93B, THR93E, TYR220B, TYR220E, VAL238B, VAL238E, VAL95B, VAL95E, VAL99B, VAL99E
• B-H: ALA153B, ALA165H, ARG149B, ARG163H, ASP156B, GLN130H, GLU132H, GLU166H, ILE152B, LYS151B, SER164H, THR131H, THR160H, TYR161H, VAL154B
• E-H: ALA134H, ALA165H, ALA41E, ARG163H, ARG172H, ARG180H, ASN22E, ASN29E, ASP139H, ASP38E, ASP58H, GLN244E, GLU132H, GLU166H, GLU176H, GLU243E, GLU27E, GLU30E, GLU33E, GLU42E, GLY245E, HIS46E, LEU241E, LEU246E, LEU247E, LEU250E, LEU39E, LYS144H, LYS183H, LYS20E, LYS240E, LYS249E, LYS253E, LYS45E, LYS50E, LYS60H, PHE170H, PRO167H, SER164H, SER168H, SER184H, SER242E, THR131H, TYR161H, TYR51E, VAL169H, VAL171H