3N7S

crystal structure of the ectodomain complex of the cgrp receptor, a class-b gpcr, reveals the site of drug antagonism

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 84
  • Norm. En. per Res.: -3.6823
• 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-C	-3.5419	-43.7768	-79.08	-126.3986	39	4	1	2939	2	8	5
A-D	-13.6332	-0.7681	-281.096	-295.4972	85	12	4	10018	1	16	12
B-C	-6.9989	-24.0598	-278.258	-309.3166	84	7	4	10156	2	15	14
C-D	-12.6265	2.0943	-69.6465	-80.1786	31	1	2	2457	0	2	2

Interface residues

• A-C: ALA116A, ALA30C, ALA34C, ARG113A, ARG119A, ARG37C, ARG91C, ASN118A, ASN123A, ASN128A, ASN31C, ASP70A, ASP94A, GLN28C, GLN45C, GLU38C, GLY33C, GLY71A, HIS114A, LEU35C, LEU36C, LEU39C, LEU41C, LEU80C, LYS79C, PHE112A, PHE92A, PHE92C, PHE95A, PRO115A, SER117A, THR120A, THR122A, THR125A, THR42C, TRP121A, TRP72A, TYR124A, TYR32C
• A-D: ALA116A, ALA44A, ALA70D, ALA87D, ALA95D, ARG102D, ARG109D, ARG113A, ARG119A, ARG38A, ARG64D, ARG67A, ARG67D, ARG91D, ARG99D, ASN118A, ASN39A, ASN66A, ASN86D, ASP55A, ASP58D, ASP70A, ASP71D, ASP90D, CYS104D, CYS48A, CYS57D, CYS72D, CYS82D, GLN45A, GLN50A, GLN54A, GLU47A, GLU68D, GLU88D, GLY108D, GLY35A, GLY71A, GLY98D, HIS75D, HIS97D, ILE106D, ILE41A, ILE52A, ILE63D, LEU69D, LEU73A, LEU94D, LYS103A, LYS40A, LYS51A, MET42A, MET48D, MET53A, PHE101D, PHE44D, PHE83D, PHE92D, PHE93D, PRO105D, PRO85D, SER103D, SER107D, SER117A, SER65D, THR120A, THR122A, THR43A, THR62D, THR68A, THR73D, TRP111A, TRP121A, TRP56D, TRP59D, TRP69A, TRP72A, TRP74D, TRP84D, TYR100D, TYR46A, TYR49A, TYR66D, VAL89D, VAL96D
• B-C: ALA116B, ALA26C, ALA44B, ALA70C, ALA87C, ALA95C, ARG102C, ARG113B, ARG119B, ARG38B, ARG64C, ARG67B, ARG67C, ARG91C, ARG99C, ASN118B, ASN39B, ASN86C, ASP55B, ASP58C, ASP70B, ASP71C, ASP90C, CYS104C, CYS48B, CYS57C, CYS72C, CYS82C, GLN33B, GLN45B, GLN50B, GLN54B, GLU47B, GLU68C, GLU88C, GLY108C, GLY35B, GLY60C, GLY71B, GLY98C, HIS114B, HIS75C, HIS97C, ILE106C, ILE41B, ILE52B, ILE63C, LEU34B, LEU69C, LEU73B, LEU94C, LYS40B, LYS51B, MET42B, MET48C, MET53B, PHE101C, PHE44C, PHE83C, PHE92C, PHE93C, PRO105C, PRO85C, SER103C, SER107C, SER117B, THR120B, THR43B, THR62C, THR68B, THR73C, TRP56C, TRP59C, TRP69B, TRP72B, TRP74C, TRP84C, TYR100C, TYR46B, TYR49B, TYR66C, VAL36B, VAL89C, VAL96C
• C-D: ALA26C, ALA30C, ALA34C, ALA77D, ARG37C, ARG91C, ASN31C, ASN86D, CYS27C, CYS27D, CYS82D, GLN28C, GLU29C, GLU38C, GLU78D, GLU88C, GLY33C, GLY81D, HIS75D, LEU35C, LEU80C, LEU80D, LYS79D, MET76D, PHE83D, PRO85D, THR73D, TRP74D, TRP84D, TYR32C, TYR32D