2Y5T

crystal structure of the pathogenic autoantibody ciic1 in complex with the triple-helical c1 peptide

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 39
  • Norm. En. per Res.: -5.5883
• Hub Node: A(4)

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	-39.1989	-56.5678	194.673	98.9063	198	13	10	20467	1	23	14
A-E	-7.5648	0.0	-75.7967	-83.3615	35	3	1	3083	0	3	5
A-F	-2.6069	-38.176	-22.9342	-63.7171	24	0	0	976	3	2	5
A-G	0.0	0.0	-24.9061	-24.9061	30	0	0	1319	0	1	6
B-E	0.0	0.0	-18.4044	-18.4044	18	2	0	701	0	5	1
B-F	-12.0687	-11.5824	-6.1924	-29.8434	15	1	0	437	1	4	5
B-G	-25.0676	-11.358	-69.8809	-106.3065	26	4	0	2464	0	6	4
E-F	-46.5609	3.7252	-164.754	-207.5896	41	9	0	4386	0	2	4
E-G	-67.3045	1.2285	-151.866	-217.942	39	7	0	4012	0	2	4
F-G	-46.7994	5.7227	-158.458	-199.5347	40	6	0	4174	0	1	4

Interface residues

• A-B: ALA107A, ALA131A, ALA134B, ALA174A, ALA55B, ALA97A, ARG215B, ARG219A, ARG40A, ARG54B, ARG59A, ARG98A, ASN141B, ASN142B, ASN165B, ASN214B, ASN216B, ASN34B, ASN35A, ASN57B, ASN96B, ASP136A, ASP169B, ASP171B, ASP174B, ASP1B, ASP98B, CYS134A, CYS138B, CYS146A, CYS218B, CYS92B, CYS96A, GLN111A, GLN128B, GLN177A, GLN39A, GLN42B, GLN43A, GLN46B, GLN62A, GLN6A, GLN6B, GLN93B, GLN94B, GLU127B, GLU217B, GLU38B, GLU46A, GLU59B, GLU97B, GLY102A, GLY103A, GLY103B, GLY104B, GLY105B, GLY110A, GLY112A, GLY132B, GLY133B, GLY135A, GLY145A, GLY150A, GLY162B, GLY168A, GLY220A, GLY42A, GLY44A, GLY45B, GLY49A, HIS170A, ILE121B, ILE216A, ILE48A, ILE52B, LEU129B, LEU130A, LEU140B, LEU144A, LEU147A, LEU164B, LEU176A, LEU180A, LEU183A, LEU183B, LEU185B, LEU45A, LEU4A, LEU50B, LEU51B, LEU60A, LEU99A, LYS100A, LYS107B, LYS146B, LYS149A, LYS173B, LYS211B, LYS214A, LYS38A, LYS43B, LYS49B, LYS63A, MET179B, MET37B, MET50A, PHE102B, PHE106A, PHE122B, PHE139B, PHE143B, PHE172A, PHE213B, PHE36B, PHE64A, PRO123B, PRO124B, PRO129A, PRO132A, PRO155A, PRO173A, PRO221A, PRO41A, PRO44B, PRO47B, PRO48B, PRO99B, SER120B, SER125B, SER126A, SER126B, SER131B, SER135B, SER141A, SER166A, SER166B, SER167A, SER172B, SER175B, SER178B, SER180B, SER181B, SER184A, SER185A, SER186A, SER212B, SER35B, SER60B, SER61A, SER95B, THR101B, THR104A, THR118B, THR130B, THR137A, THR143A, THR168B, THR171A, THR176B, THR182A, THR182B, THR184B, THR188A, THR222A, THR89B, TRP105A, TRP109A, TRP160A, TRP167B, TRP194A, TRP33A, TRP36A, TRP39B, TRP47A, TYR100B, TYR108A, TYR128A, TYR177B, TYR181A, TYR190B, TYR40B, TYR53B, TYR90B, TYR91B, TYR95A, VAL119B, VAL127A, VAL133A, VAL136B, VAL137B, VAL142A, VAL148A, VAL163B, VAL169A, VAL175A, VAL187A, VAL37A, VAL93A
• A-E: ALA17E, ARG18E, ARG23E, ARG59A, ARG98A, ASN35A, ASP55A, GLU57A, GLY102A, GLY103A, GLY13E, GLY16E, GLY19E, GLY22E, HIS52A, LEU20E, LEU99A, LYS100A, MET50A, PHE106A, PRO101A, PRO14E, PRO53A, SER31A, SER54A, THR104A, THR21E, THR28A, THR30A, THR58A, TRP105A, TRP33A, TRP47A, TYR27A, TYR32A
• A-F: ALA17F, ARG18F, ARG59A, ASP55A, GLU57A, GLY102A, GLY13F, GLY16F, GLY19F, HIS52A, ILE51A, MET50A, PRO101A, PRO14F, PRO53A, SER31A, SER54A, SER56A, THR21F, THR28A, THR30A, THR58A, TRP33A, TYR32A
• A-G: ALA17G, ARG18G, ARG23G, ARG59A, ASN35A, ASP26G, GLN62A, GLY102A, GLY103A, GLY13G, GLY16G, GLY19G, GLY22G, LEU20G, LEU60A, LEU99A, LYS100A, LYS63A, LYS65A, MET50A, PHE106A, PRO101A, PRO14G, SER61A, THR104A, THR21G, TRP105A, TRP33A, TRP47A, TYR32A
• B-E: ARG18E, ARG23E, ARG54B, ASN34B, ASN96B, ASP98B, GLN93B, GLN94B, GLU38B, GLU97B, GLY19E, GLY22E, PHE36B, PRO99B, SER31B, SER95B, THR21E, TYR100B
• B-F: ALA27F, ARG23F, ASN96B, ASP26F, ASP30B, ASP98B, GLU97B, GLY22F, GLY25F, ILE2B, LYS27B, PRO29F, SER28B, SER31B, TYR32B
• B-G: ALA17G, ARG18G, ARG23G, ARG54B, ASN96B, ASP1B, ASP30B, ASP98B, GLN93B, GLN94B, GLU97B, GLY19G, GLY22G, GLY25G, ILE2B, LEU20G, LYS27B, PHE36B, PRO99B, SER31B, SER95B, THR101B, THR21G, TYR100B, TYR32B, VAL29B
• E-F: ALA17E, ALA17F, ALA27E, ALA27F, ARG18E, ARG18F, ARG23E, ARG23F, ASP26E, ASP26F, GLY10E, GLY10F, GLY13E, GLY13F, GLY16E, GLY16F, GLY19E, GLY19F, GLY22E, GLY22F, GLY25E, GLY25F, GLY28E, GLY28F, GLY31E, GLY31F, GLY7E, GLY7F, LEU20E, LEU20F, PRO11E, PRO11F, PRO14E, PRO14F, PRO29E, PRO29F, PRO32F, PRO8E, PRO8F, THR21E, THR21F
• E-G: ALA17E, ALA17G, ALA27E, ALA27G, ARG18E, ARG18G, ARG23E, ARG23G, ASP26E, ASP26G, GLY10E, GLY10G, GLY13E, GLY13G, GLY16E, GLY16G, GLY19E, GLY19G, GLY22E, GLY22G, GLY25E, GLY25G, GLY28E, GLY31E, GLY4G, GLY7E, GLY7G, LEU20E, LEU20G, PRO11E, PRO11G, PRO14E, PRO14G, PRO29E, PRO5G, PRO8E, PRO8G, THR21E, THR21G
• F-G: ALA17F, ALA17G, ALA27F, ALA27G, ARG18F, ARG18G, ARG23F, ARG23G, ASP26F, ASP26G, GLY10F, GLY10G, GLY13F, GLY13G, GLY16F, GLY16G, GLY19F, GLY19G, GLY22F, GLY22G, GLY25F, GLY25G, GLY28F, GLY31F, GLY4G, GLY7F, GLY7G, LEU20F, LEU20G, PRO11F, PRO11G, PRO14F, PRO14G, PRO29F, PRO32F, PRO5G, PRO8F, PRO8G, THR21F, THR21G