1LNW

crystal structure of the mexr repressor of the mexab-oprm multidrug efflux operon of pseudomonas aeruginosa

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 128
  • Norm. En. per Res.: -4.1545
• Hub Node: C(5)

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	-55.762	53.2347	-546.614	-549.1413	140	17	29	22597	0	23	31
A-C	-53.9657	-86.4521	-172.834	-313.2518	85	10	3	7292	7	44	31
A-D	-7.9072	-40.6479	-31.0632	-79.6183	27	7	1	1573	4	9	5
A-H	-22.2418	-45.288	-92.1438	-159.6735	48	6	0	3585	4	17	14
B-C	-14.7471	-63.3188	-142.65	-220.7159	74	3	3	6001	3	27	14
B-D	0.0	3.8136	-42.7776	-38.964	34	1	0	1974	0	27	22
B-H	0.0	-6.9859	-26.6616	-33.6475	18	0	0	1204	0	7	4
C-D	-44.8913	1.8932	-488.774	-531.7721	128	25	29	20907	0	11	23
C-E	-6.4564	-33.5786	-81.131	-121.166	42	7	0	3144	2	30	29
C-F	-4.4415	-13.2339	-22.67	-40.3454	22	4	0	1117	0	9	7
C-G	-4.9592	-14.5812	-14.5001	-34.0405	15	6	0	704	0	4	3
C-H	-4.2787	43.7507	-34.846	4.626	35	1	0	1588	2	20	19
D-E	-2.7048	-36.7439	-23.3454	-62.7941	24	2	1	1204	2	9	6
D-F	-14.2649	-45.533	-30.7847	-90.5826	27	1	0	1278	2	15	14
E-F	-49.6191	45.8592	-558.757	-562.5169	138	29	32	23370	0	20	31
E-G	0.0	0.0	-4.5734	-4.5734	11	0	0	266	0	2	0
E-H	-9.6965	0.0	-37.5857	-47.2822	21	3	0	1454	0	3	7
G-H	-51.7057	6.8257	-487.963	-532.8429	129	14	29	20677	0	17	25

Interface residues

• A-B: ALA121A, ALA121B, ALA129A, ALA129B, ALA12A, ALA12B, ALA140A, ALA140B, ALA141A, ALA141B, ALA15A, ALA15B, ARG114A, ARG114B, ARG21A, ARG21B, ARG23A, ARG23B, ARG59A, ARG59B, ARG63A, ARG63B, ARG70A, ARG70B, ASN2A, ASN6A, ASN6B, ASP117A, ASP117B, ASP136A, ASP136B, ASP29A, ASP34A, ASP39A, ASP56B, ASP64A, ASP64B, ASP8A, ASP8B, CYS138A, CYS138B, CYS62A, CYS62B, GLN128A, GLN128B, GLN137A, GLN137B, GLN142A, GLN142B, GLN18A, GLN18B, GLN25A, GLN25B, GLN49B, GLN60A, GLN60B, GLU118A, GLU118B, GLU127A, GLU127B, GLU74A, GLY58B, HIS116A, HIS116B, HIS133A, HIS133B, HIS19A, HIS19B, HIS41A, HIS41B, ILE24A, LEU119A, LEU119B, LEU123A, LEU123B, LEU131A, LEU131B, LEU134A, LEU134B, LEU135A, LEU135B, LEU139A, LEU139B, LEU13A, LEU13B, LEU28A, LEU35A, LEU45B, LEU57B, LEU67A, LEU67B, LEU9A, LEU9B, LYS44A, LYS44B, LYS71A, LYS71B, PHE120A, PHE120B, PHE17A, PHE17B, PRO11A, PRO11B, PRO122A, PRO122B, PRO125A, PRO125B, PRO37A, PRO37B, PRO38A, PRO38B, PRO4A, PRO4B, PRO7A, PRO7B, SER113A, SER113B, SER26A, THR124A, THR124B, THR130A, THR130B, THR22A, THR22B, THR36A, THR36B, TYR3A, TYR3B, VAL115A, VAL115B, VAL126A, VAL126B, VAL132A, VAL132B, VAL16A, VAL16B, VAL20A, VAL20B, VAL5A, VAL5B
• A-C: ALA103C, ALA110C, ALA129C, ALA140C, ALA141C, ALA66A, ARG21A, ARG50C, ARG59A, ARG59C, ARG63A, ARG70A, ARG73A, ARG78A, ARG83A, ARG91A, ASP136C, ASP146C, ASP39A, ASP47C, ASP56A, ASP56C, ASP64A, ASP89A, CYS138C, CYS62A, GLN106C, GLN137C, GLN142C, GLN18A, GLN25A, GLN49C, GLN55A, GLN60A, GLN60C, GLU109C, GLU145C, GLU48C, GLU74A, GLU76A, GLY58A, GLY77A, HIS105C, HIS107C, HIS116A, HIS133C, HIS19A, HIS41A, HIS41C, ILE147C, ILE24A, ILE68A, ILE72A, LEU102C, LEU119A, LEU131C, LEU134C, LEU135C, LEU139C, LEU144C, LEU28A, LEU45A, LEU45C, LEU52C, LEU54A, LEU67A, LEU75A, LYS44C, LYS65A, LYS71A, PHE120A, PHE17A, PHE93A, PRO143C, PRO37A, PRO38A, SER113C, THR22A, THR36A, THR69A, VAL132C, VAL16A, VAL20A, VAL40A, VAL42A
• A-D: ALA12D, ALA15D, ALA66A, ARG70A, ARG73A, ARG83A, ARG85A, ASN6D, ASP8D, GLN18D, GLU74A, GLU76A, GLU84A, GLY77A, HIS19D, ILE72A, LEU13D, LEU54A, LEU9D, LYS65A, PHE93A, PRO11D, PRO122D, PRO7D, THR69A, VAL16D, VAL5D
• A-H: ALA140A, ALA141A, ARG50H, ARG59A, ARG59H, ARG82H, ARG85H, ARG91H, ASN53A, ASN53H, ASN86H, ASP136A, ASP56A, ASP89H, CYS138A, CYS62A, GLN137A, GLN142A, GLN49A, GLN49H, GLN55A, GLN55H, GLN60A, GLN90H, GLN94H, GLU109A, GLU48A, GLU84H, GLY51H, HIS116A, HIS133A, HIS41A, ILE46A, LEU135A, LEU139A, LEU45A, LEU52A, LEU52H, LEU57A, LEU95H, LYS44A, LYS65H, PHE96H, PRO87H, SER88H, SER92H, VAL132A, VAL42A
• B-C: ALA140C, ALA141C, ALA15B, ALA66B, ALA66C, ARG21B, ARG23B, ARG32B, ARG59C, ARG63B, ARG63C, ARG70B, ARG73B, ARG83B, ASN2C, ASN53C, ASP136C, ASP146C, ASP29B, ASP34B, ASP39B, ASP56C, ASP64B, ASP64C, CYS138C, CYS30B, CYS62B, CYS62C, GLN137C, GLN142C, GLN18B, GLN25B, GLN31B, GLN55C, GLN60B, GLN60C, GLU145C, GLU27B, GLU74B, GLU76B, GLY58C, GLY77B, HIS133C, HIS41B, ILE147C, ILE68B, ILE72B, LEU134C, LEU135C, LEU139C, LEU13B, LEU144C, LEU28B, LEU33B, LEU35B, LEU45B, LEU54C, LEU67B, LEU75B, LYS65C, LYS71B, PHE17B, PRO11B, PRO143C, PRO37B, PRO38B, SER26B, THR22B, THR36B, THR69B, TYR3C, VAL16B, VAL40B, VAL42B
• B-D: ALA121D, ALA66B, ARG114D, ARG23D, ARG32D, ARG70B, ARG73B, ARG78B, ASN79B, ASP117D, ASP34B, CYS30D, GLN31D, GLU100B, GLU118D, GLU27D, GLU74B, GLU76B, GLY77B, HIS116D, HIS19D, ILE72B, LEU119D, LEU123D, LEU67B, LEU75B, LEU80B, LYS71B, PHE120D, PRO122D, SER26D, THR22D, THR69B, VAL115D
• B-H: ALA12B, ALA15B, ARG85H, ARG91H, ASN86H, ASP89H, ASP8B, GLN18B, GLN55H, GLN90H, HIS19B, LEU13B, LEU9B, PRO11B, PRO7B, SER88H, SER92H, VAL16B
• C-D: ALA121C, ALA121D, ALA129C, ALA129D, ALA12C, ALA12D, ALA140C, ALA141C, ALA15C, ALA15D, ARG114C, ARG114D, ARG21C, ARG21D, ARG23C, ARG23D, ARG59C, ARG59D, ARG63C, ARG63D, ASN2C, ASN2D, ASN6C, ASN6D, ASP117C, ASP117D, ASP136C, ASP136D, ASP64D, ASP8C, ASP8D, CYS138C, CYS138D, CYS62C, CYS62D, GLN128C, GLN128D, GLN137C, GLN137D, GLN142C, GLN18C, GLN18D, GLN25C, GLN25D, GLN60C, GLN60D, GLU109C, GLU118C, GLU118D, GLU127C, GLU127D, GLU48C, GLY58C, GLY58D, HIS116C, HIS116D, HIS133C, HIS133D, HIS19C, HIS19D, HIS41C, HIS41D, ILE24C, ILE68C, LEU119C, LEU119D, LEU123C, LEU123D, LEU131C, LEU131D, LEU134C, LEU134D, LEU135C, LEU135D, LEU139C, LEU139D, LEU13C, LEU13D, LEU45C, LEU45D, LEU57C, LEU57D, LEU67D, LEU9C, LEU9D, LYS44C, LYS44D, PHE120C, PHE120D, PHE17C, PHE17D, PRO11C, PRO11D, PRO122C, PRO122D, PRO125C, PRO125D, PRO37C, PRO37D, PRO38C, PRO38D, PRO4C, PRO4D, PRO7C, PRO7D, SER113C, SER113D, SER26D, THR124C, THR124D, THR130C, THR130D, THR22C, THR22D, TYR3C, TYR3D, VAL115C, VAL115D, VAL126C, VAL126D, VAL132C, VAL132D, VAL16C, VAL16D, VAL20C, VAL20D, VAL5C, VAL5D
• C-E: ALA121E, ARG114E, ARG23E, ARG32E, ARG70C, ARG73C, ARG78C, ASN79C, ASP117E, ASP29E, ASP34C, ASP99C, CYS30E, GLN25E, GLN31E, GLU100C, GLU118E, GLU27E, GLU74C, GLU76C, GLY77C, HIS116E, HIS19E, ILE104C, ILE111E, ILE24E, LEU119E, LEU123E, LEU28E, LEU33C, LEU35C, LEU75C, LEU80C, LYS71C, PHE120E, PRO122E, SER26E, THR22E, THR36C, THR98C, VAL115E, VAL81C
• C-F: ARG32C, ARG59F, ARG70C, ASN53F, ASP29C, ASP34C, ASP56F, CYS138F, CYS30C, GLN137F, GLN25C, GLN31C, GLN55F, GLN60F, GLU27C, GLY58F, LEU139F, LEU28C, LEU33C, LEU35C, LYS65F, SER26C
• C-G: ALA12G, ALA15G, ARG82C, ARG83C, ARG85C, ASP8G, GLU76C, GLU84C, LEU13G, LEU9G, PHE17G, PHE93C, PRO11G, PRO7G, VAL16G
• C-H: ARG50C, ARG50H, ARG82C, ARG85C, ASP136H, ASP146C, ASP47H, ASP56H, ASP99C, GLN49C, GLN49H, GLN60H, GLN94C, GLU109H, GLU48C, GLU48H, GLU84C, GLY51C, GLY51H, HIS105H, HIS41H, ILE46H, LEU135H, LEU139H, LEU45H, LEU52C, LEU52H, LEU95C, LEU97C, LYS44H, PHE93C, PHE96C, PHE96H, SER88H, VAL132H
• D-E: ALA12E, ALA15E, ALA66D, ARG70D, ARG73D, ARG83D, ARG85D, ARG91D, ASN6E, ASP8E, GLN18E, GLU76D, HIS19E, ILE72D, LEU13E, LEU67D, LEU9E, LYS65D, PHE93D, PRO11E, PRO7E, THR69D, VAL16E, VAL5E
• D-F: ALA110F, ALA129F, ALA66D, ARG70D, ARG73D, ARG78D, ARG83D, ARG91D, ASP136F, CYS138F, GLN106F, GLN137F, GLU109F, GLU48F, GLU74D, GLU76D, GLY77D, HIS133F, LEU135F, LEU139F, LEU67D, LYS44F, LYS65D, LYS71D, SER113F, THR69D, VAL132F
• E-F: ALA121E, ALA121F, ALA129E, ALA129F, ALA12E, ALA12F, ALA140E, ALA141E, ALA15E, ALA15F, ARG114E, ARG114F, ARG21E, ARG21F, ARG23E, ARG23F, ARG59E, ARG59F, ARG63E, ARG63F, ARG70E, ARG70F, ASN2E, ASN6E, ASN6F, ASP117E, ASP117F, ASP136E, ASP136F, ASP29E, ASP29F, ASP34E, ASP39E, ASP64E, ASP64F, ASP8E, ASP8F, CYS138E, CYS138F, CYS62E, CYS62F, GLN128E, GLN128F, GLN137E, GLN137F, GLN142E, GLN18E, GLN18F, GLN25E, GLN25F, GLN49F, GLN60E, GLN60F, GLU118E, GLU118F, GLU127E, GLU127F, GLU74E, GLY58E, HIS116E, HIS116F, HIS133E, HIS133F, HIS19E, HIS19F, HIS41E, HIS41F, ILE24E, ILE68E, LEU119E, LEU119F, LEU123E, LEU123F, LEU131E, LEU131F, LEU134E, LEU134F, LEU135E, LEU135F, LEU139E, LEU139F, LEU13E, LEU13F, LEU35E, LEU45E, LEU45F, LEU57E, LEU67E, LEU67F, LEU9E, LEU9F, LYS44E, LYS44F, LYS71E, LYS71F, PHE120E, PHE120F, PHE17E, PHE17F, PRO11E, PRO11F, PRO122E, PRO122F, PRO125E, PRO125F, PRO37E, PRO37F, PRO38E, PRO38F, PRO4E, PRO4F, PRO7E, PRO7F, SER113E, SER113F, SER26E, THR124E, THR124F, THR130E, THR130F, THR22E, THR22F, THR36E, THR36F, TYR3E, TYR3F, VAL115E, VAL115F, VAL126E, VAL126F, VAL132E, VAL132F, VAL16E, VAL16F, VAL20E, VAL20F, VAL5E, VAL5F
• E-G: ALA103E, ALA110E, ASN6G, GLN31E, GLU100E, HIS107E, ILE104E, LEU33E, PRO4G, PRO7G, VAL5G
• E-H: ALA103E, ALA108E, ALA110E, ALA121H, ALA129H, ASP99E, GLN106E, GLN128H, GLU100E, GLU109E, GLU127H, GLY101E, HIS105E, HIS107E, ILE104E, LEU102E, LEU123H, PRO122H, PRO125H, THR124H, VAL126H
• G-H: ALA121G, ALA121H, ALA129G, ALA129H, ALA12G, ALA12H, ALA140G, ALA140H, ALA141G, ALA15G, ALA15H, ARG114G, ARG114H, ARG21G, ARG21H, ARG23G, ARG23H, ARG59G, ARG59H, ARG63G, ARG63H, ASN2H, ASN6G, ASN6H, ASP117G, ASP117H, ASP136G, ASP136H, ASP29H, ASP56G, ASP64G, ASP64H, ASP8G, ASP8H, CYS138G, CYS138H, CYS62G, CYS62H, GLN128G, GLN128H, GLN137G, GLN137H, GLN18G, GLN18H, GLN25G, GLN25H, GLN60G, GLN60H, GLU109G, GLU118G, GLU118H, GLU127G, GLU127H, GLU48G, GLY58G, GLY58H, HIS116G, HIS116H, HIS133G, HIS133H, HIS19G, HIS19H, HIS41G, HIS41H, LEU119G, LEU119H, LEU123G, LEU123H, LEU131G, LEU131H, LEU134G, LEU134H, LEU135G, LEU135H, LEU139G, LEU139H, LEU13G, LEU13H, LEU45G, LEU45H, LEU57G, LEU57H, LEU67G, LEU67H, LEU9G, LEU9H, LYS44G, LYS44H, PHE120G, PHE120H, PHE17G, PHE17H, PRO11G, PRO11H, PRO122G, PRO122H, PRO125G, PRO125H, PRO37G, PRO37H, PRO38G, PRO38H, PRO4G, PRO4H, PRO7G, PRO7H, SER113G, SER113H, SER26H, THR124G, THR124H, THR130G, THR130H, THR22G, THR22H, THR36G, THR36H, TYR3H, VAL115H, VAL126G, VAL126H, VAL132G, VAL132H, VAL16G, VAL16H, VAL20G, VAL20H, VAL5G, VAL5H