3N7P

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

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-R
  • Int. Res.: 60
  • Norm. En. per Res.: -3.8961
• 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	-5.7415	-7.4235	-37.3632	-50.5282	47	0	2	2168	3	10	8
A-D	-19.6874	-11.3273	-248.994	-280.0087	81	14	4	8464	1	15	15
A-R	-36.7063	-6.9127	-190.148	-233.767	60	5	2	6894	0	9	9
B-D	-18.4261	-6.7082	-188.18	-213.3143	60	6	2	6757	0	6	7
B-F	-11.5802	0.0276	-78.8515	-90.4041	49	7	0	3540	0	14	13
B-R	0.0	-3.7905	-257.331	-261.1215	80	4	4	8895	0	15	14
C-F	0.0	0.0	-93.3195	-93.3195	57	0	4	3518	0	14	11
D-F	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	0	0
D-J	0.0	-2.3088	-46.0372	-48.346	54	3	1	2735	3	13	16
D-R	-16.5248	-61.5562	-91.7999	-169.8809	45	5	1	4121	8	20	24
E-J	-4.7748	4.5305	-196.383	-196.6273	73	10	4	6642	0	17	13
J-R	-18.6703	-5.7873	-59.755	-84.2126	33	11	2	2577	0	9	12

Interface residues

• A-B: ALA44A, ALA44B, ARG38A, ASN39A, ASN39B, ASP90A, ASP90B, ASP96A, CYS48B, CYS88A, GLN50A, GLN50B, GLN86A, GLN86B, GLN93A, GLU47A, GLU47B, GLU99A, GLY35A, GLY35B, ILE41A, ILE41B, LEU34A, LEU34B, LEU73B, LEU87A, LEU87B, LYS100A, LYS100B, LYS40A, LYS40B, LYS51B, PRO89B, PRO97A, PRO97B, SER98A, SER98B, THR37A, THR37B, THR43A, THR43B, TYR46A, TYR46B, TYR91A, TYR91B, VAL36A, VAL36B
• A-D: ALA116A, ALA44A, ALA70D, ALA87D, ALA95D, ARG102D, ARG113A, ARG119A, ARG38A, ARG64D, ARG67A, ARG67D, ARG91D, ARG99D, ASN118A, ASN39A, ASN66A, ASN86D, ASP55A, ASP58D, ASP70A, ASP71D, ASP90D, CYS104D, CYS48A, CYS57D, CYS72D, GLN33A, GLN45A, GLN50A, GLN54A, GLU47A, GLU68D, GLY108D, GLY35A, GLY60D, GLY71A, GLY98D, HIS114A, HIS75D, HIS97D, ILE106D, ILE41A, ILE52A, ILE63D, LEU34A, LEU69D, LEU73A, LEU94D, LYS40A, LYS51A, MET48D, PHE101D, PHE44D, PHE83D, PHE92D, PHE93D, PRO105D, PRO56A, PRO85D, SER103D, SER107D, SER117A, THR120A, THR43A, THR62D, THR68A, THR73D, TRP56D, TRP59D, TRP69A, TRP72A, TRP74D, TRP84D, TYR100D, TYR46A, TYR49A, TYR66D, VAL36A, VAL89D, VAL96D
• A-R: ALA110R, ARG109R, ARG112R, ARG38A, ARG61R, ASN123A, ASN128A, ASN39A, ASP113R, ASP30A, ASP58R, ASP70A, ASP90A, ASP94A, CYS104R, CYS127A, CYS57R, CYS88A, GLN126A, GLN33A, GLN45A, GLN93A, GLY108R, GLY116R, GLY35A, GLY60R, GLY71A, ILE106R, ILE32A, ILE41A, ILE63R, LEU34A, LEU55R, LEU73A, LYS40A, PHE92A, PHE95A, PRO105R, PRO114R, PRO115R, PRO89A, SER107R, SER117R, SER31A, THR122A, THR125A, THR37A, THR43A, THR54R, THR62R, TRP121A, TRP56R, TRP59R, TRP69A, TRP72A, TYR124A, TYR91A, VAL101A, VAL111R, VAL36A
• B-D: ALA110D, ARG109D, ARG112D, ARG119B, ARG38B, ARG61D, ASN123B, ASN128B, ASN39B, ASP113D, ASP58D, ASP70B, ASP90B, ASP94B, CYS104D, CYS127B, CYS57D, CYS88B, GLN126B, GLN33B, GLN45B, GLN93B, GLY108D, GLY116D, GLY35B, GLY60D, GLY71B, ILE106D, ILE32B, ILE41B, ILE63D, LEU34B, LEU55D, LEU73B, LYS40B, PHE92B, PHE95B, PRO105D, PRO114D, PRO115D, PRO89B, SER103D, SER107D, SER31B, THR122B, THR125B, THR37B, THR43B, THR54D, THR62D, TRP121B, TRP56D, TRP59D, TRP69B, TRP72B, TYR124B, TYR91B, VAL101B, VAL111D, VAL36B
• B-F: ALA116B, ALA34F, ALA77F, ARG113B, ARG119B, ASN118B, ASN123B, ASN31F, ASP106B, ASP108B, ASP71F, CYS105B, CYS27F, CYS40F, CYS72F, CYS82F, GLN107B, GLN126B, GLN28F, GLN43F, GLU38F, GLU78F, GLU83B, GLY81B, GLY81F, HIS114B, HIS75F, ILE104B, LEU35F, LEU36F, LEU39F, LEU80F, LYS79F, MET76F, PHE112B, PRO115B, SER117B, THR102B, THR120B, THR122B, THR125B, THR42F, THR73F, THR82B, TRP111B, TRP121B, TRP74F, TYR32F, VAL129B
• B-R: ALA116B, ALA44B, ALA70R, ALA87R, ALA95R, ARG102R, ARG113B, ARG119B, ARG38B, ARG64R, ARG67B, ARG67R, ARG91R, ARG99R, ASN118B, ASN39B, ASN86R, ASP55B, ASP58R, ASP70B, ASP71R, ASP90R, CYS104R, CYS48B, CYS57R, CYS72R, CYS82R, GLN33B, GLN45B, GLN50B, GLN54B, GLU47B, GLU68R, GLY108R, GLY35B, GLY60R, GLY71B, GLY98R, HIS114B, HIS75R, HIS97R, ILE106R, ILE41B, ILE52B, ILE63R, LEU34B, LEU69R, LEU73B, LEU94R, LYS40B, LYS51B, PHE101R, PHE44R, PHE83R, PHE92R, PHE93R, PRO105R, PRO56B, PRO85R, SER103R, SER107R, SER117B, THR120B, THR43B, THR62R, THR68B, THR73R, TRP56R, TRP59R, TRP69B, TRP72B, TRP74R, TRP84R, TYR100R, TYR46B, TYR49B, TYR66R, VAL36B, VAL89R, VAL96R
• C-F: ALA116C, ALA44C, ALA70F, ALA87F, ALA95F, ARG102F, ARG113C, ARG119C, ARG38C, ARG67C, ARG67F, ARG91F, ASN118C, ASN39C, ASN66C, ASN86F, ASP70C, ASP90F, CYS104F, CYS48C, GLN45C, GLN50C, GLN54C, GLU29F, GLU47C, GLY71C, GLY98F, HIS97F, ILE41C, ILE52C, ILE57C, ILE63F, LEU94F, LYS51C, PHE101F, PHE83F, PHE92F, PHE93F, PRO105F, PRO85F, SER103F, SER117C, THR120C, THR43C, THR62F, THR68C, THR73F, TRP59F, TRP69C, TRP72C, TRP74F, TRP84F, TYR46C, TYR49C, TYR66F, VAL89F, VAL96F
• D-F: GLU38F, GLY116D
• D-J: ALA50D, ALA60J, ALA79J, ALA80J, ARG61D, ARG64D, ARG67D, ARG67J, ASN76J, ASP47D, ASP55J, ASP77J, CYS40D, CYS72D, CYS74J, GLN43D, GLN45D, GLN58J, GLN59J, GLN86J, GLU49D, GLU53D, GLU61J, GLU68D, GLU83J, GLU99J, GLY52D, GLY62J, GLY81J, ILE57J, LEU39D, LEU55D, LEU87J, LYS100J, LYS103J, LYS51J, MET48D, PRO56J, PRO97J, SER65D, SER84J, SER98J, THR102J, THR42D, THR54D, THR82J, TRP111J, TRP75J, TYR64J, VAL101J, VAL46D, VAL51D, VAL63J, VAL78J
• D-R: ALA70D, ALA70R, ARG112D, ARG112R, ARG61D, ARG61R, ARG64D, ARG64R, ARG67D, ARG67R, ASP113D, ASP113R, ASP58D, ASP58R, ASP71D, ASP71R, CYS57D, CYS57R, GLU68D, GLU68R, GLU78D, GLU78R, GLY60D, GLY60R, HIS75D, HIS75R, ILE63D, ILE63R, LEU55D, LEU55R, PRO85D, PRO85R, SER65D, SER65R, THR62D, THR62R, TRP59D, TRP59R, TRP74D, TRP74R, TRP84D, TRP84R, VAL111D, VAL111R, VAL51D
• E-J: ALA116J, ALA44J, ALA70E, ALA87E, ALA95E, ARG102E, ARG113J, ARG119J, ARG38J, ARG64E, ARG67E, ARG67J, ARG91E, ARG99E, ASN118J, ASN39J, ASN66J, ASN86E, ASP55J, ASP58E, ASP70J, ASP71E, ASP90E, CYS104E, CYS48J, CYS57E, CYS82E, GLN45J, GLN50J, GLN54J, GLU47J, GLU88E, GLY71J, GLY98E, HIS75E, HIS97E, ILE41J, ILE52J, ILE63E, LEU69E, LEU73J, LEU94E, LYS103J, LYS40J, LYS51J, MET48E, PHE101E, PHE44E, PHE83E, PHE92E, PHE93E, PRO105E, PRO85E, SER103E, SER117J, THR120J, THR43J, THR62E, THR68J, THR73E, TRP111J, TRP56E, TRP59E, TRP69J, TRP72J, TRP74E, TRP84E, TYR100E, TYR46J, TYR49J, TYR66E, VAL89E, VAL96E
• J-R: ALA50R, ALA79J, ALA80J, ARG61R, ARG64R, ASN123J, ASP106J, ASP108J, ASP47R, ASP58R, CYS105J, GLN107J, GLU49R, GLU53R, GLU83J, GLY109J, GLY52R, GLY60R, GLY81J, ILE104J, LEU55R, MET48R, PHE112J, PRO115J, THR54R, THR62R, THR82J, TRP56R, TYR64J, VAL46R, VAL51R, VAL63J, VAL78J