2D26

active site distortion is sufficient for proteinase inhibit second crystal structure of covalent serpin-proteinase complex

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 166
  • Norm. En. per Res.: -3.8223
• 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	-117.0789	-14.9511	-502.472	-634.502	166	43	32	22131	1	33	25
A-C	0.0	0.0	84.2935	84.2935	78	13	1	3448	0	24	17

Interface residues

• A-B: ALA248A, ALA250A, ALA284A, ALA31A, ALA336A, ALA347A, ALA348A, ALA34A, ALA350A, ALA381B, ALA42A, ALA58A, ARG223A, ARG282A, ARG387B, ARG39A, ASN104A, ASN247A, ASN24A, ASN29A, ASN367B, ASN378B, ASN390B, ASN46A, ASN49A, ASP107A, ASP207A, ASP211A, ASP256A, GLN105A, GLN212A, GLN230A, GLN261A, GLN377B, GLU206A, GLU257A, GLU264A, GLU32A, GLU346A, GLU363B, GLU376B, GLU98A, GLY192A, GLY225A, GLY246A, GLY258A, GLY349A, GLY386B, HIS101A, HIS209A, HIS231A, HIS269A, HIS287A, HIS334A, ILE188A, ILE229A, ILE251A, ILE26A, ILE272A, ILE293A, ILE340A, ILE374B, ILE375B, ILE50A, ILE57A, LEU100A, LEU103A, LEU110A, LEU112A, LEU224A, LEU240A, LEU241A, LEU254A, LEU260A, LEU263A, LEU267A, LEU276A, LEU286A, LEU288A, LEU291A, LEU30A, LEU338A, LEU373B, LEU37A, LEU383B, LEU41A, LEU51A, LEU99A, LYS191A, LYS217A, LYS222A, LYS243A, LYS259A, LYS25A, LYS290A, LYS335A, LYS365B, LYS368B, LYS380B, MET220A, MET221A, MET226A, MET242A, MET385B, PHE189A, PHE190A, PHE198A, PHE208A, PHE227A, PHE252A, PHE253A, PHE275A, PHE33A, PHE35A, PHE366B, PHE370B, PHE372B, PHE384B, PHE52A, PRO106A, PRO219A, PRO255A, PRO289A, PRO28A, PRO362B, PRO369B, PRO382B, PRO391B, PRO54A, SER237A, SER283A, SER285A, SER292A, SER36A, SER45A, SER47A, SER53A, SER56A, THR102A, THR113A, THR114A, THR165A, THR214A, THR215A, THR249A, THR268A, THR273A, THR27A, THR345A, THR379B, THR48A, TRP194A, TRP238A, TYR244A, TYR297A, TYR38A, VAL210A, VAL216A, VAL218A, VAL239A, VAL337A, VAL364B, VAL371B, VAL388B, VAL389B, VAL55A
• A-C: ALA152C, ALA316A, ALA325A, ALA39C, ARG178A, ARG217C, ARG36C, ARG61C, ASN146A, ASN221C, ASN314A, ASN74C, ASP177A, ASP179A, ASP194C, ASP317A, ASP60C, ASP71A, CYS191C, CYS220C, CYS42C, CYS58C, GLN150C, GLN153C, GLN192C, GLN34C, GLU175A, GLU323A, GLU324A, GLU354A, GLU62C, GLY148A, GLY193C, GLY196C, GLY197C, GLY219C, GLY315A, GLY36C, GLY43C, GLY70A, HIS40C, HIS57C, HIS73A, ILE356A, LEU151C, LEU176A, LEU218C, LEU318A, LEU327A, LEU33C, LEU63C, LEU73C, LYS125A, LYS300A, LYS328A, LYS331A, LYS69A, MET358A, PRO326A, PRO357A, SER121A, SER195C, SER313A, SER319A, SER330A, SER36C, SER37C, THR180A, THR322A, THR41C, THR72A, THR96C, TRP141C, TRP38C, TRP94C, TYR35C, VAL127A, VAL181A