3OMH

crystal structure of ptpn22 in complex with skap-hom ptyr75 peptide

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 33
  • Norm. En. per Res.: -3.3485
• 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	0.0	-2.973	-93.9609	-96.9339	60	12	2	4569	1	40	28
A-C	-22.1062	-4.858	-78.9569	-105.9211	58	12	0	3421	3	30	42
A-D	-8.3987	-28.7916	-28.2362	-65.4265	22	4	0	1211	3	12	11
A-E	-6.5138	-7.2082	-77.7738	-91.4959	35	0	0	3013	2	31	11
B-C	-4.8043	-11.3351	-55.53	-71.6694	30	5	0	2528	3	20	23
B-F	-40.6925	-0.2044	-69.6026	-110.4994	33	7	0	2274	2	30	10
C-D	-2.7862	-3.6266	-102.445	-108.8578	57	16	2	5065	1	41	29
C-G	-7.7524	-3.6124	-69.5135	-80.8783	34	11	0	2417	2	31	10
C-H	0.0	2.1274	0.0	2.1274	2	0	0	0	0	1	1
D-H	0.0	16.2782	-48.829	-32.5508	31	2	0	1955	0	30	13

Interface residues

• A-B: ALA144A, ALA144B, ARG141A, ARG141B, ARG165A, ARG165B, ASN192A, ASN192B, GLN150A, GLN150B, GLU131A, GLU131B, GLU133A, GLU133B, GLU140A, GLU140B, GLU145A, GLU145B, GLU148A, GLU148B, GLU152A, GLU152B, GLY135A, GLY135B, GLY147A, GLY147B, GLY154A, LEU110A, LEU110B, LEU151A, LEU151B, LYS136A, LYS136B, LYS137A, LYS137B, LYS191A, LYS191B, MET130A, MET130B, MET134A, MET134B, MET149A, MET149B, PHE153A, PHE153B, PHE156B, PRO146A, PRO146B, SER107A, SER107B, SER157A, SER157B, TRP143A, TRP143B, TYR132A, TYR132B, TYR142A, TYR142B, VAL158A, VAL158B
• A-C: ALA162A, ARG165A, ARG165C, ARG213A, ARG292A, ARG292C, ARG4C, ASN192C, ASP168A, ASP168C, ASP203A, ASP203C, ASP211A, ASP211C, CYS214A, CYS214C, GLN216A, GLN293C, GLU163A, GLU207A, GLU207C, GLU217A, GLU288C, GLY147A, ILE170A, ILE170C, ILE171A, ILE202C, LEU206C, LEU208C, LEU289C, LYS164A, LYS164C, LYS166A, LYS166C, LYS291C, MET294C, PHE290C, PRO146A, PRO199C, PRO204A, PRO204C, SER167A, SER167C, SER200A, SER200C, SER201A, SER201C, THR173A, TRP210A, TRP210C, TRP244A, TRP244C, TYR169A, TYR169C, TYR186A, TYR215A, VAL198C
• A-D: ALA162D, ARG165D, ARG172D, ARG4A, ASP2A, CYS160D, GLN293A, GLN3A, GLN8A, GLU161D, GLU163D, GLU5A, GLY147D, ILE171D, ILE6A, LYS164D, LYS166D, MET1A, MET294A, PRO146D, THR173D, TYR215D
• A-E: ALA229A, ARG59A, ASN58A, ASP390E, ASP395E, ASP396E, ASP62A, CYS139A, CYS231A, GLN103A, GLN274A, GLN276A, GLN278A, GLU133A, GLU140A, GLU277A, GLU392E, GLU393E, GLY391E, ILE63A, LEU106A, LYS136A, LYS137A, LYS138A, LYS32A, LYS56A, LYS61A, MET134A, PHE28A, PHE398E, PRO397E, SER228A, SER271A, THR275A, TYR60A
• B-C: ALA162B, ARG165B, ARG4C, ASN192B, ASP12C, ASP168B, ASP2C, GLN15C, GLN293C, GLN3C, GLN8C, GLU163B, GLU207B, GLU5C, ILE170B, ILE171B, ILE6C, LEU11C, LEU7C, LYS164B, LYS166B, LYS191B, LYS291C, LYS9C, MET1C, MET294C, PHE290C, PRO204B, SER167B, TYR169B
• B-F: ALA229B, ARG233B, ARG266B, ARG59B, ASN58B, ASP390F, ASP395F, ASP396F, ASP62B, CYS231B, GLN274B, GLU133B, GLU392F, GLU393F, GLY232B, GLY391F, ILE55B, ILE63B, LEU106B, LYS136B, LYS137B, LYS138B, LYS32B, LYS56B, LYS61B, MET134B, PHE28B, PHE398F, PRO397F, SER228B, SER271B, THR275B, TYR60B
• C-D: ALA144C, ALA144D, ARG141C, ARG141D, ARG165C, ARG165D, ASN192D, GLN150C, GLN150D, GLU131C, GLU131D, GLU133C, GLU133D, GLU140C, GLU140D, GLU145C, GLU145D, GLU148C, GLU148D, GLU152C, GLU152D, GLY135C, GLY135D, GLY147C, GLY147D, GLY154C, LEU110C, LEU110D, LEU151C, LEU151D, LYS136C, LYS136D, LYS137C, LYS137D, LYS191D, MET130C, MET130D, MET134C, MET134D, MET149C, MET149D, PHE153C, PHE153D, PRO146C, PRO146D, SER107C, SER107D, SER157C, SER157D, TRP143C, TRP143D, TYR132C, TYR132D, TYR142C, TYR142D, VAL158C, VAL158D
• C-G: ALA229C, ARG59C, ASN58C, ASP390G, ASP395G, ASP396G, ASP62C, CYS231C, GLN274C, GLN276C, GLN278C, GLU277C, GLU392G, GLU393G, GLY135C, GLY391G, HIS196C, ILE55C, ILE63C, LEU106C, LEU64C, LYS136C, LYS137C, LYS138C, LYS32C, LYS56C, LYS61C, MET134C, PHE28C, PHE398G, PRO397G, SER271C, THR275C, TYR60C
• C-H: ASP390H, GLU152C
• D-H: ALA229D, ARG59D, ASN58D, ASP390H, ASP395H, ASP396H, ASP62D, CYS231D, GLN274D, GLN278D, GLU392H, GLU393H, GLY135D, GLY232D, GLY391H, HIS196D, ILE55D, ILE63D, LEU106D, LEU64D, LYS136D, LYS137D, LYS138D, LYS32D, LYS56D, LYS61D, MET134D, PRO397H, SER271D, THR275D, TYR60D