2Q0S

structure of the inhibitor bound form of m. smegmatis aryl esterase

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 60
  • Norm. En. per Res.: -4.0509
• 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-C	-26.094	-7.912	-168.458	-202.464	60	1	8	6715	4	7	8
A-F	0.0	0.0	-0.7542	-0.7542	24	0	0	165	0	0	0
A-G	-28.4037	-8.3637	-173.491	-210.2583	62	3	8	6856	4	9	9
A-H	-56.3754	6.4924	-406.577	-456.4599	132	10	5	14993	4	24	28
B-D	-27.9092	-7.9385	-171.795	-207.6427	60	4	8	6751	4	9	8
B-E	0.0	0.0	-0.55	-0.55	22	0	0	133	0	0	0
B-G	-61.867	-24.5937	-409.486	-495.9466	134	12	6	14896	4	23	26
B-H	-27.0034	-7.6918	-166.899	-201.5942	60	3	8	6581	4	8	8
C-D	0.0	0.0	-0.6328	-0.6328	24	0	0	150	0	0	0
C-E	-27.6975	-49.4098	-170.593	-247.7004	62	4	8	6795	4	9	7
C-F	-73.382	6.1961	-416.476	-483.662	133	15	5	15223	4	24	27
D-E	-63.9957	7.232	-415.535	-472.2987	133	13	6	14982	3	23	27
D-F	-26.5961	-8.0952	-173.264	-207.9553	62	3	8	6825	4	9	8
E-G	-26.7161	-48.7507	-167.586	-243.0528	60	4	8	6719	4	8	7
F-H	-27.8004	-49.59	-170.277	-247.6674	62	3	8	6771	4	9	8
G-H	0.0	0.0	-0.7199	-0.7199	24	0	0	150	0	0	0

Interface residues

• A-C: ALA108A, ALA170A, ALA172A, ALA23C, ALA98C, ARG101A, ARG101C, ARG102A, ARG166A, ARG67C, ASN59A, ASP106A, ASP192C, ASP21C, ASP62C, ASP65C, GLN151C, GLU155C, GLU163A, GLU20C, GLY110A, GLY22C, HIS147C, HIS195C, ILE107A, ILE153C, ILE194C, LEU105A, LEU109A, LEU114A, LEU152C, LEU171A, LYS176A, LYS97C, MET111A, MET175A, PHE100A, PHE100C, PHE150C, PHE154C, PHE174A, PRO104A, PRO148C, PRO24C, PRO63C, PRO66C, SER112A, SER169A, SER173A, THR103A, THR116A, THR120A, THR64C, TRP149C, TRP16C, TYR168A, TYR99C, VAL113A, VAL167A, VAL19C
• A-F: ALA122A, ALA122F, GLY123A, GLY123F, GLY124A, GLY124F, GLY126A, GLY126F, LYS176A, LYS176F, MET175A, MET175F, PHE174A, PHE174F, SER121A, SER121F, THR116A, THR116F, THR120A, THR120F, THR128A, THR128F, VAL125A, VAL125F
• A-G: ALA108G, ALA170G, ALA172G, ALA23A, ALA98A, ARG101A, ARG101G, ARG102G, ARG166G, ARG67A, ASN59G, ASP106G, ASP192A, ASP21A, ASP62A, ASP65A, GLN151A, GLU155A, GLU163G, GLU20A, GLY110G, GLY22A, HIS147A, HIS195A, ILE107G, ILE153A, ILE194A, ILE60G, LEU105G, LEU109G, LEU114G, LEU152A, LEU171G, LYS160G, LYS176G, LYS97A, MET111G, MET175G, PHE100A, PHE100G, PHE150A, PHE154A, PHE174G, PRO104G, PRO148A, PRO24A, PRO63A, PRO66A, SER112G, SER169G, SER173G, THR103G, THR116G, THR120G, THR64A, TRP149A, TRP16A, TYR168G, TYR99A, VAL113G, VAL167G, VAL19A
• A-H: ALA122A, ALA122H, ALA23A, ALA23H, ALA29A, ALA29H, ALA2A, ALA2H, ALA55A, ALA55H, ALA79A, ALA79H, ARG27A, ARG27H, ARG33A, ARG33H, ARG4A, ARG4H, ARG56A, ARG56H, ARG67A, ARG67H, ASN69A, ASN69H, ASN94A, ASN94H, ASP10A, ASP10H, ASP65A, ASP65H, CYS77A, CYS77H, CYS7A, CYS7H, GLN117A, GLN117H, GLU26A, GLU26H, GLU47A, GLU47H, GLU50A, GLU50H, GLU51A, GLU51H, GLY123A, GLY123H, GLY124A, GLY124H, GLY126A, GLY126H, GLY15A, GLY15H, GLY22A, GLY22H, GLY52A, GLY52H, GLY70A, GLY70H, GLY9A, GLY9H, HIS195H, HIS81A, HIS81H, ILE49A, ILE49H, LEU53A, LEU53H, LEU68A, LEU68H, LEU6A, LEU6H, LEU74A, LEU74H, LEU78A, LEU78H, LEU82A, LEU82H, LEU84A, LEU84H, LYS97A, LYS97H, PHE150A, PHE150H, PHE28A, PHE28H, PHE8A, PHE8H, PRO24A, PRO24H, PRO30A, PRO30H, PRO66A, PRO66H, PRO75A, PRO75H, PRO83A, PRO83H, SER121A, SER121H, SER54A, SER54H, SER72A, SER72H, SER76A, SER76H, THR120A, THR120H, THR127A, THR127H, THR128A, THR128H, THR13A, THR13H, THR25A, THR25H, THR64A, THR80A, THR80H, TRP14A, TRP14H, TRP16A, TRP16H, TYR129A, TYR129H, TYR73A, TYR73H, VAL125A, VAL125H, VAL17A, VAL17H, VAL19A, VAL19H
• B-D: ALA108B, ALA170B, ALA172B, ALA23D, ALA98D, ARG101B, ARG101D, ARG102B, ARG166B, ARG67D, ASN59B, ASP106B, ASP192D, ASP21D, ASP62D, ASP65D, GLN151D, GLU155D, GLU163B, GLU20D, GLY110B, GLY22D, HIS147D, HIS195D, ILE107B, ILE153D, ILE194D, LEU105B, LEU109B, LEU114B, LEU152D, LEU171B, LYS176B, LYS97D, MET111B, MET175B, PHE100B, PHE100D, PHE150D, PHE154D, PHE174B, PRO104B, PRO148D, PRO24D, PRO63D, PRO66D, SER112B, SER169B, SER173B, THR103B, THR116B, THR120B, THR64D, TRP149D, TRP16D, TYR168B, TYR99D, VAL113B, VAL167B, VAL19D
• B-E: ALA122B, ALA122E, GLY123B, GLY123E, GLY124E, GLY126B, GLY126E, LYS176B, LYS176E, MET175B, MET175E, PHE174B, PHE174E, SER121B, SER121E, THR116B, THR120B, THR120E, THR128B, THR128E, VAL125B, VAL125E
• B-G: ALA122B, ALA122G, ALA23B, ALA23G, ALA29B, ALA29G, ALA2B, ALA2G, ALA55B, ALA55G, ALA79B, ALA79G, ARG27B, ARG27G, ARG33B, ARG33G, ARG4B, ARG4G, ARG56B, ARG56G, ARG67B, ARG67G, ASN69B, ASN69G, ASN94B, ASN94G, ASP10B, ASP10G, ASP65B, ASP65G, CYS77B, CYS77G, CYS7B, CYS7G, GLN117B, GLN117G, GLU26B, GLU26G, GLU47B, GLU47G, GLU50B, GLU50G, GLU51B, GLU51G, GLY123B, GLY123G, GLY124B, GLY124G, GLY126B, GLY126G, GLY15B, GLY15G, GLY22B, GLY22G, GLY52B, GLY52G, GLY70B, GLY70G, GLY9B, GLY9G, HIS195B, HIS195G, HIS81B, HIS81G, ILE49B, ILE49G, LEU53B, LEU53G, LEU68B, LEU68G, LEU6B, LEU6G, LEU74B, LEU74G, LEU78B, LEU78G, LEU82B, LEU82G, LEU84B, LEU84G, LYS97B, LYS97G, PHE150B, PHE150G, PHE28B, PHE28G, PHE8B, PHE8G, PRO130B, PRO24B, PRO24G, PRO30B, PRO30G, PRO66B, PRO66G, PRO75B, PRO75G, PRO83B, PRO83G, SER121B, SER121G, SER54B, SER54G, SER72B, SER72G, SER76B, SER76G, THR120B, THR120G, THR127B, THR127G, THR128B, THR128G, THR13B, THR13G, THR25B, THR25G, THR64G, THR80B, THR80G, TRP14B, TRP14G, TRP16B, TRP16G, TYR129B, TYR129G, TYR73B, TYR73G, VAL125B, VAL125G, VAL17B, VAL17G, VAL19B, VAL19G
• B-H: ALA108H, ALA170H, ALA172H, ALA23B, ALA98B, ARG101B, ARG101H, ARG102H, ARG166H, ARG67B, ASN59H, ASP106H, ASP192B, ASP21B, ASP62B, ASP65B, GLN151B, GLU155B, GLU163H, GLU20B, GLY110H, GLY22B, HIS147B, HIS195B, ILE107H, ILE153B, ILE194B, LEU105H, LEU109H, LEU114H, LEU152B, LEU171H, LYS176H, LYS97B, MET111H, MET175H, PHE100B, PHE100H, PHE150B, PHE154B, PHE174H, PRO104H, PRO148B, PRO24B, PRO63B, PRO66B, SER112H, SER169H, SER173H, THR103H, THR116H, THR120H, THR64B, TRP149B, TRP16B, TYR168H, TYR99B, VAL113H, VAL167H, VAL19B
• C-D: ALA122C, ALA122D, GLY123C, GLY123D, GLY124C, GLY124D, GLY126C, GLY126D, LYS176C, LYS176D, MET175C, MET175D, PHE174C, PHE174D, SER121C, SER121D, THR116C, THR116D, THR120C, THR120D, THR128C, THR128D, VAL125C, VAL125D
• C-E: ALA108C, ALA170C, ALA172C, ALA23E, ALA71C, ALA98E, ARG101C, ARG101E, ARG102C, ARG166C, ARG67E, ASN59C, ASP106C, ASP192E, ASP21E, ASP62E, ASP65E, GLN151E, GLU155E, GLU163C, GLU20E, GLY110C, GLY22E, HIS147E, HIS195E, ILE107C, ILE153E, ILE194E, ILE60C, LEU105C, LEU109C, LEU114C, LEU152E, LEU171C, LYS176C, LYS97E, MET111C, MET175C, PHE100C, PHE100E, PHE150E, PHE154E, PHE174C, PRO104C, PRO148E, PRO24E, PRO63E, PRO66E, SER112C, SER169C, SER173C, THR103C, THR116C, THR120C, THR64E, TRP149E, TRP16E, TYR168C, TYR99E, VAL113C, VAL167C, VAL19E
• C-F: ALA122C, ALA122F, ALA23C, ALA23F, ALA29C, ALA29F, ALA2C, ALA2F, ALA55C, ALA55F, ALA79C, ALA79F, ARG27C, ARG27F, ARG33C, ARG33F, ARG4C, ARG4F, ARG56C, ARG56F, ARG67C, ARG67F, ASN69C, ASN69F, ASN94C, ASN94F, ASP10C, ASP10F, ASP65C, ASP65F, CYS77C, CYS77F, CYS7C, CYS7F, GLN117C, GLN117F, GLU26C, GLU26F, GLU47C, GLU47F, GLU50C, GLU50F, GLU51C, GLU51F, GLY123C, GLY123F, GLY124C, GLY124F, GLY126C, GLY126F, GLY15C, GLY15F, GLY22C, GLY22F, GLY52C, GLY52F, GLY70C, GLY70F, GLY9C, GLY9F, HIS195F, HIS81C, HIS81F, ILE49C, ILE49F, LEU53C, LEU53F, LEU68C, LEU68F, LEU6C, LEU6F, LEU74C, LEU74F, LEU78C, LEU78F, LEU82C, LEU82F, LEU84C, LEU84F, LYS97C, LYS97F, PHE150C, PHE150F, PHE28C, PHE28F, PHE8C, PHE8F, PRO130F, PRO24C, PRO24F, PRO30C, PRO30F, PRO66C, PRO66F, PRO75C, PRO75F, PRO83C, PRO83F, SER121C, SER121F, SER54C, SER54F, SER72C, SER72F, SER76C, SER76F, THR120C, THR120F, THR127C, THR127F, THR128C, THR128F, THR13C, THR13F, THR25C, THR25F, THR64C, THR80C, THR80F, TRP14C, TRP14F, TRP16C, TRP16F, TYR129C, TYR129F, TYR73C, TYR73F, VAL125C, VAL125F, VAL17C, VAL17F, VAL19C, VAL19F
• D-E: ALA122D, ALA122E, ALA23D, ALA23E, ALA29D, ALA29E, ALA2D, ALA2E, ALA55D, ALA55E, ALA79D, ALA79E, ARG27D, ARG27E, ARG33D, ARG33E, ARG4D, ARG4E, ARG56D, ARG56E, ARG67D, ARG67E, ASN69D, ASN69E, ASN94D, ASN94E, ASP10D, ASP10E, ASP65D, ASP65E, CYS77D, CYS77E, CYS7D, CYS7E, GLN117D, GLN117E, GLU26D, GLU26E, GLU47D, GLU47E, GLU50D, GLU50E, GLU51D, GLU51E, GLY123D, GLY123E, GLY124D, GLY124E, GLY126D, GLY126E, GLY15D, GLY15E, GLY22D, GLY22E, GLY52D, GLY52E, GLY70D, GLY70E, GLY9D, GLY9E, HIS195D, HIS195E, HIS81D, HIS81E, ILE49D, ILE49E, LEU53D, LEU53E, LEU68D, LEU68E, LEU6D, LEU6E, LEU74D, LEU74E, LEU78D, LEU78E, LEU82D, LEU82E, LEU84D, LEU84E, LYS97D, LYS97E, PHE150D, PHE150E, PHE28D, PHE28E, PHE8D, PHE8E, PRO24D, PRO24E, PRO30D, PRO30E, PRO66D, PRO66E, PRO75D, PRO75E, PRO83D, PRO83E, SER121D, SER121E, SER54D, SER54E, SER72D, SER72E, SER76D, SER76E, THR120D, THR120E, THR127D, THR127E, THR128D, THR128E, THR13D, THR13E, THR25D, THR25E, THR64D, THR80D, THR80E, TRP14D, TRP14E, TRP16D, TRP16E, TYR129D, TYR129E, TYR73D, TYR73E, VAL125D, VAL125E, VAL17D, VAL17E, VAL19D, VAL19E
• D-F: ALA108D, ALA170D, ALA172D, ALA23F, ALA71D, ALA98F, ARG101D, ARG101F, ARG102D, ARG166D, ARG67F, ASN59D, ASP106D, ASP192F, ASP21F, ASP62F, ASP65F, GLN151F, GLU155F, GLU163D, GLU20F, GLY110D, GLY22F, HIS147F, HIS195F, ILE107D, ILE153F, ILE194F, ILE60D, LEU105D, LEU109D, LEU114D, LEU152F, LEU171D, LYS176D, LYS97F, MET111D, MET175D, PHE100D, PHE100F, PHE150F, PHE154F, PHE174D, PRO104D, PRO148F, PRO24F, PRO63F, PRO66F, SER112D, SER169D, SER173D, THR103D, THR116D, THR120D, THR64F, TRP149F, TRP16F, TYR168D, TYR99F, VAL113D, VAL167D, VAL19F
• E-G: ALA108E, ALA170E, ALA172E, ALA23G, ALA98G, ARG101E, ARG101G, ARG102E, ARG166E, ARG67G, ASN59E, ASP106E, ASP192G, ASP21G, ASP62G, ASP65G, GLN151G, GLU155G, GLU163E, GLU20G, GLY110E, GLY22G, HIS147G, HIS195G, ILE107E, ILE153G, ILE194G, LEU105E, LEU109E, LEU114E, LEU152G, LEU171E, LYS176E, LYS97G, MET111E, MET175E, PHE100E, PHE100G, PHE150G, PHE154G, PHE174E, PRO104E, PRO148G, PRO24G, PRO63G, PRO66G, SER112E, SER169E, SER173E, THR103E, THR116E, THR120E, THR64G, TRP149G, TRP16G, TYR168E, TYR99G, VAL113E, VAL167E, VAL19G
• F-H: ALA108F, ALA170F, ALA172F, ALA23H, ALA71F, ALA98H, ARG101F, ARG101H, ARG102F, ARG166F, ARG67H, ASN59F, ASP106F, ASP192H, ASP21H, ASP62H, ASP65H, GLN151H, GLU155H, GLU163F, GLU20H, GLY110F, GLY22H, HIS147H, HIS195H, ILE107F, ILE153H, ILE194H, ILE60F, LEU105F, LEU109F, LEU114F, LEU152H, LEU171F, LYS176F, LYS97H, MET111F, MET175F, PHE100F, PHE100H, PHE150H, PHE154H, PHE174F, PRO104F, PRO148H, PRO24H, PRO63H, PRO66H, SER112F, SER169F, SER173F, THR103F, THR116F, THR120F, THR64H, TRP149H, TRP16H, TYR168F, TYR99H, VAL113F, VAL167F, VAL19H
• G-H: ALA122G, ALA122H, GLY123G, GLY123H, GLY124G, GLY124H, GLY126G, GLY126H, LYS176G, LYS176H, MET175G, MET175H, PHE174G, PHE174H, SER121G, SER121H, THR116G, THR116H, THR120G, THR120H, THR128G, THR128H, VAL125G, VAL125H