2Q0Q

structure of the native m. smegmatis aryl esterase

• Total interactions analyzed: 28
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 135
  • Norm. En. per Res.: -3.4149
• Hub Node: A(1)

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	-54.0981	10.5524	-417.463	-461.0086	135	10	7	14878	2	21	25
C-G	-2.1855	11.1431	-82.2958	-73.3383	43	0	0	3250	0	6	13
D-F	0.0	0.0	-0.4544	-0.4544	16	0	0	112	0	0	0
G-H	-50.72	12.7155	-414.251	-452.2555	135	11	7	14901	2	22	24

Interface residues

• A-B: ALA122A, ALA122B, ALA23A, ALA23B, ALA29A, ALA29B, ALA2A, ALA2B, ALA55A, ALA55B, ALA79A, ALA79B, ARG27A, ARG27B, ARG33A, ARG33B, ARG4A, ARG4B, ARG56A, ARG56B, ARG67A, ARG67B, ASN69A, ASN69B, ASN94A, ASN94B, ASP10A, ASP10B, ASP65A, ASP65B, CYS77A, CYS77B, CYS7A, CYS7B, GLN117A, GLN117B, GLU26A, GLU26B, GLU47A, GLU47B, GLU50A, GLU50B, GLU51A, GLU51B, GLY123A, GLY123B, GLY124A, GLY124B, GLY126A, GLY126B, GLY15A, GLY15B, GLY22A, GLY22B, GLY52A, GLY52B, GLY70A, GLY70B, GLY9A, GLY9B, HIS195A, HIS195B, HIS81A, HIS81B, ILE49A, ILE49B, LEU53A, LEU53B, LEU68A, LEU68B, LEU6A, LEU6B, LEU74A, LEU74B, LEU78A, LEU78B, LEU82A, LEU82B, LEU84A, LEU84B, LYS97A, LYS97B, PHE150A, PHE150B, PHE28A, PHE28B, PHE8A, PHE8B, PRO24A, PRO24B, PRO30A, PRO30B, PRO66A, PRO66B, PRO75A, PRO75B, PRO83A, PRO83B, SER11A, SER11B, SER121A, SER121B, SER54A, SER54B, SER72A, SER72B, SER76A, SER76B, THR120A, THR120B, THR127A, THR127B, THR128A, THR128B, THR13A, THR13B, THR25A, THR25B, THR64A, THR80A, THR80B, TRP14A, TRP14B, TRP16A, TRP16B, TYR129A, TYR129B, TYR73A, TYR73B, VAL125A, VAL125B, VAL17A, VAL17B, VAL19A, VAL19B
• C-G: ALA143C, ALA165G, ALA182G, ALA199G, ALA207G, ALA209G, ALA23C, ARG202G, ARG213G, ASN200G, ASP181G, ASP192C, ASP203G, ASP21C, GLN151C, GLN211G, GLN41G, GLU20C, GLU210G, GLY183G, GLY193C, GLY205G, GLY22C, HIS147C, ILE186G, LEU152C, LEU204G, LEU208G, PHE150C, PHE179G, PHE180G, PRO144C, PRO146C, PRO148C, SER138G, SER169G, SER184G, SER214G, TRP149C, VAL185G, VAL191C, VAL19C, VAL206G
• D-F: ALA122D, ALA122F, GLY123D, GLY123F, GLY126D, GLY126F, LYS176D, LYS176F, PHE174D, PHE174F, THR120D, THR120F, THR128D, THR128F, VAL125D, VAL125F
• G-H: ALA122G, ALA122H, ALA23G, ALA23H, ALA29G, ALA29H, ALA2G, ALA2H, ALA55G, ALA55H, ALA79G, ALA79H, ARG27G, ARG27H, ARG33G, ARG33H, ARG4G, ARG4H, ARG56G, ARG56H, ARG67G, ARG67H, ASN69G, ASN69H, ASN94G, ASN94H, ASP10G, ASP10H, ASP65G, ASP65H, CYS77G, CYS77H, CYS7G, CYS7H, GLN117G, GLN117H, GLU26G, GLU26H, GLU47G, GLU47H, GLU50G, GLU50H, GLU51G, GLU51H, GLY123G, GLY123H, GLY124G, GLY124H, GLY126G, GLY126H, GLY15G, GLY15H, GLY22G, GLY22H, GLY52G, GLY52H, GLY70G, GLY70H, GLY9G, GLY9H, HIS195G, HIS195H, HIS81G, HIS81H, ILE49G, ILE49H, LEU53G, LEU53H, LEU68G, LEU68H, LEU6G, LEU6H, LEU74G, LEU74H, LEU78G, LEU78H, LEU82G, LEU82H, LEU84G, LEU84H, LYS97G, LYS97H, PHE150G, PHE150H, PHE28G, PHE28H, PHE8G, PHE8H, PRO24G, PRO24H, PRO30G, PRO30H, PRO66G, PRO66H, PRO75G, PRO75H, PRO83G, PRO83H, SER11G, SER11H, SER121G, SER121H, SER54G, SER54H, SER72G, SER72H, SER76G, SER76H, THR120G, THR120H, THR127G, THR127H, THR128G, THR128H, THR13G, THR13H, THR25G, THR25H, THR64G, THR80G, THR80H, TRP14G, TRP14H, TRP16G, TRP16H, TYR129G, TYR129H, TYR73G, TYR73H, VAL125G, VAL125H, VAL17G, VAL17H, VAL19G, VAL19H