2XWT

crystal structure of the tsh receptor in complex with a blocking type tshr autoantibody

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 76
  • Norm. En. per Res.: -4.8574
• 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	-42.4639	-18.6342	-427.534	-488.6321	181	13	12	17146	0	19	19
A-C	-43.9635	-95.8457	-229.35	-369.1592	76	6	1	7991	13	29	31
B-C	-37.2585	-76.4154	-146.697	-260.3709	69	9	0	5818	6	23	22

Interface residues

• A-B: ALA125A, ALA127B, ALA130B, ALA138A, ALA139A, ALA174B, ALA175B, ALA176A, ALA43B, ALA57B, ALA96B, ARG101A, ARG38A, ARG54B, ARG58A, ASN100A, ASN170B, ASN31B, ASN51B, ASN98A, ASP138B, ASP146A, ASP50B, ASP85B, ASP92B, ASP96A, CYS134B, CYS142A, CYS88B, CYS92A, GLN126B, GLN167B, GLN179A, GLN37B, GLN38B, GLN39A, GLN6A, GLU123B, GLU124B, GLU160B, GLU226A, GLU46A, GLY100B, GLY101B, GLY104A, GLY106A, GLY141A, GLY158B, GLY183A, GLY35A, GLY41B, GLY42A, GLY44A, GLY49A, GLY89B, GLY94A, GLY95B, GLY99B, HIS172A, ILE48B, ILE50A, ILE58B, ILE89A, ILE95B, LEU100A, LEU117B, LEU124A, LEU125B, LEU132B, LEU135B, LEU140A, LEU143A, LEU178A, LEU179B, LEU181B, LEU184A, LEU187A, LEU45A, LEU46B, LEU47B, LEU95A, LEU95B, LYS129B, LYS145A, LYS163B, LYS166B, LYS172B, LYS221A, LYS222A, LYS228A, LYS40A, LYS43A, LYS45B, LYS53B, MET48A, PHE118B, PHE122A, PHE139B, PHE174A, PHE39B, PHE63A, PHE98B, PRO100A, PRO105A, PRO119B, PRO120B, PRO123A, PRO126A, PRO164B, PRO175A, PRO40B, PRO44B, PRO55B, PRO61A, SER114B, SER120A, SER121B, SER122B, SER127A, SER137B, SER165B, SER168B, SER176B, SER177B, SER180A, SER180B, SER182A, SER186A, SER188A, SER189A, SER229A, SER2B, SER34B, SER56B, SER60A, SER62A, SER93B, THR116B, THR131B, THR161B, THR162B, THR173A, THR192A, THR42B, THR90B, TRP103A, TRP33A, TRP35B, TRP36A, TRP47A, TRP91B, TRP97A, TYR102A, TYR173B, TYR178B, TYR185A, TYR32B, TYR36B, TYR49B, TYR59A, TYR86B, TYR87B, TYR91A, TYR99A, VAL115B, VAL121A, VAL133B, VAL136B, VAL144A, VAL159B, VAL171A, VAL177A, VAL190A, VAL191A, VAL209B, VAL225A, VAL33B, VAL37A, VAL3B, VAL93A, VAL97B
• A-C: ARG101A, ARG109C, ARG112C, ARG255C, ARG38C, ARG58A, ARG80C, ASN100A, ASN110C, ASN135C, ASN32A, ASN98A, ASP160C, ASP31A, ASP36C, ASP54A, ASP56A, ASP96A, CB9.819909.84517, CYS41C, GLN55C, GLN64A, GLU107C, GLU157C, GLU1A, GLU1A5, GLU34C, GLU35C, GLU61C, GLY132C, GLY26A, GLY53A, GLY94A, HIS105C, HIS32C, ILE106C, ILE108C, ILE155C, ILE51A, ILE60C, ILE81C, ILE85C, LEU131C, LEU29A, LEU59C, LEU95A, LYS129C, LYS183C, LYS42C, LYS58C, LYS73A, PHE130C, PHE134C, PHE37C, PRO100A, PRO52A, PRO61A, SER28A, SER55A, SER84C, THR104C, THR159C, THR30A, THR40C, THR56C, THR57A, TRP33A, TRP97A, TYR102A, TYR185C, TYR27A, TYR52A, TYR82C, TYR99A, VAL2A, VAL83C
• B-C: ALA204C, ALA57B, ARG38C, ARG54B, ARG80C, ARG94B, ASN31B, ASN51B, ASN52B, ASN77C, ASP151C, ASP203C, ASP27B, ASP36C, ASP50B, ASP92B, GLN55C, GLU157C, GLU178C, GLU35C, GLY29B, GLY68B, GLY95B, HIS105C, ILE152C, ILE155C, ILE28B, ILE58B, ILE78C, ILE95B, LEU127C, LEU156C, LEU180C, LEU182C, LEU202C, LEU230C, LEU46B, LEU95B, LYS102C, LYS129C, LYS183C, LYS53B, LYS66B, PHE130C, PHE153C, PHE154C, PHE37C, PRO55B, SER229C, SER26B, SER27B, SER30B, SER34B, SER56B, SER79C, SER93B, THR104C, THR150C, THR179C, THR181C, THR56C, THR69B, THR90B, TRP91B, TYR206C, TYR32B, TYR49B, VAL103C, VAL33B