3QZ5

crystal structure of co-type nitrile hydratase alpha-e168q from pseudomonas putida.

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 286
  • Norm. En. per Res.: -5.1585
• 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	-177.6701	-129.3892	-1125.57	-1432.6293	286	40	29	43860	9	83	91
A-C	0.0	16.5757	-61.7578	-45.1821	55	2	0	2985	0	24	35
A-D	0.0	0.0	-0.0027	-0.0027	2	0	0	3	0	2	4
A-F	0.0	0.0	-0.0076	-0.0076	4	0	0	5	0	5	7
B-C	0.0	0.0	-0.0029	-0.0029	2	0	0	3	0	2	4
B-E	0.0	0.0	-0.0144	-0.0144	6	0	0	6	0	4	5
B-F	0.0	-1.2691	-100.186	-101.4551	88	4	6	5381	1	10	8
C-D	-195.8365	-135.2239	-1144.28	-1475.3404	286	49	27	44438	10	82	91
C-E	0.0	17.3864	-17.0251	0.3613	27	2	0	797	0	15	14
C-G	0.0	0.0	-18.1237	-18.1237	32	1	1	1085	0	5	5
C-H	0.0	0.0	-0.5077	-0.5077	3	0	0	79	0	1	2
D-E	0.0	1.0808	-22.2114	-21.1306	23	0	0	1120	0	3	5
D-F	0.0	0.0	-0.034	-0.034	3	0	0	16	0	0	0
E-F	-197.996	-95.5916	-1065.65	-1359.2376	282	33	27	42762	5	83	91
E-H	0.0	0.0	-0.0042	-0.0042	2	0	0	2	0	1	0
F-H	0.0	0.0	-5.5862	-5.5862	5	0	0	83	2	1	1
G-H	-200.4572	-95.1695	-1119.66	-1415.2867	285	48	28	44041	6	81	94

Interface residues

• A-B: ALA102B, ALA105A, ALA109B, ALA10B, ALA119B, ALA121B, ALA122B, ALA128A, ALA132A, ALA133A, ALA156A, ALA167A, ALA16A, ALA174B, ALA200B, ALA22A, ALA27A, ALA39B, ALA41A, ALA42A, ALA42B, ALA61B, ALA88B, ALA92B, ALA96B, ALA97B, ARG123B, ARG136A, ARG138A, ARG144A, ARG149B, ARG152B, ARG155B, ARG161A, ARG170A, ARG18B, ARG195A, ARG208B, ARG24A, ARG26B, ARG52B, ASN108A, ASN157A, ASN21B, ASN43B, ASN45B, ASN78B, ASP112B, ASP12A, ASP142A, ASP164A, ASP164B, ASP172B, ASP196A, ASP205B, ASP20A, ASP210B, ASP28B, ASP39A, ASP44A, ASP49B, ASP6B, ASP96A, CYS112A, GLN15A, GLN168A, GLN183B, GLN48A, GLN93A, GLU149A, GLU159A, GLU180B, GLU19B, GLU22B, GLU29A, GLU30B, GLU34A, GLU51A, GLU56B, GLU65B, GLU70B, GLU77B, GLU90B, GLU95A, GLY113B, GLY118B, GLY124A, GLY12B, GLY13A, GLY145A, GLY14B, GLY151A, GLY166B, GLY200A, GLY202A, GLY36A, GLY3B, GLY55A, GLY66B, GLY84B, GLY88A, GLY8B, GLY91A, GLY94A, GLY94B, GLY99B, GLY9B, HIS107A, HIS10A, HIS11A, HIS11B, HIS147B, HIS165B, HIS52A, HIS5B, HIS62B, HIS71B, HIS74B, HIS9A, ILE110B, ILE154A, ILE160A, ILE163B, ILE199A, ILE207B, ILE21A, ILE33A, ILE4B, ILE55B, LEU100A, LEU106B, LEU114A, LEU114B, LEU115B, LEU123A, LEU125A, LEU147A, LEU152A, LEU169A, LEU195B, LEU211B, LEU23A, LEU28A, LEU31A, LEU32A, LEU36B, LEU37A, LEU37B, LEU40B, LEU41B, LEU45A, LEU48B, LEU64B, LEU73B, LEU80B, LEU86B, LYS100B, LYS131A, LYS158A, LYS204B, LYS26A, LYS31B, LYS35A, LYS53A, LYS95B, MET139A, MET150B, MET1B, MET34B, MET43A, MET58B, MET97A, PHE110A, PHE150A, PHE168B, PHE190B, PHE25B, PHE46B, PHE51B, PHE76B, PHE89A, PRO104B, PRO108B, PRO121A, PRO126A, PRO127A, PRO134A, PRO143A, PRO151B, PRO155A, PRO15B, PRO171B, PRO17A, PRO182B, PRO18A, PRO203B, PRO20B, PRO23B, PRO38B, PRO40A, PRO56A, SER116A, SER116B, SER120B, SER137A, SER141A, SER189B, SER192B, SER201B, SER202B, SER30A, SER35B, SER90A, SER98B, THR101B, THR103B, THR107B, THR113A, THR117B, THR148B, THR154B, THR165A, THR166A, THR170B, THR187B, THR191B, THR201A, THR206B, THR32B, THR49A, THR67B, THR7B, THR81A, THR87B, THR89B, THR93B, TRP120A, TRP129A, TRP163A, TRP196B, TRP212B, TRP29B, TRP72B, TYR118A, TYR130A, TYR135A, TYR13B, TYR14A, TYR153B, TYR171A, TYR17B, TYR186B, TYR215B, TYR27B, TYR50A, TYR63B, TYR68B, TYR69B, VAL105B, VAL106A, VAL109A, VAL111A, VAL111B, VAL140A, VAL146A, VAL162A, VAL162B, VAL167B, VAL169B, VAL16B, VAL185B, VAL188B, VAL209B, VAL24B, VAL25A, VAL33B, VAL38A, VAL46A, VAL47A, VAL54A, VAL75B, VAL81B, VAL85B, VAL91B, VAL92A, VAL98A
• A-C: ALA190A, ALA85A, ALA85C, ARG57A, ARG57C, ARG75C, ASP44A, ASP44C, ASP69A, ASP69C, GLN188A, GLN188C, GLN48A, GLN48C, GLU186A, GLU186C, GLU187A, GLU187C, GLU191A, GLU191C, GLU51A, GLU51C, GLU86A, GLU86C, GLY55A, GLY55C, GLY88A, GLY88C, HIS52A, HIS52C, ILE84A, ILE84C, LEU45A, LEU45C, LEU87A, LEU87C, LYS53A, LYS53C, LYS61A, LYS61C, LYS65A, LYS65C, PHE89A, PHE89C, PRO56A, SER185A, SER185C, SER90A, SER90C, THR49A, THR49C, VAL54A, VAL54C, VAL68A, VAL68C
• A-D: GLN48A, LYS31D
• A-F: GLU180F, GLY179F, GLY36A, LYS35A
• B-C: GLN48C, LYS31B
• B-E: ARG123B, ASP39E, GLU180B, GLY36E, LYS35E, THR117B
• B-F: ALA102B, ALA102F, ALA109B, ALA109F, ALA119B, ALA119F, ALA121B, ALA122B, ALA127F, ALA174F, ALA42B, ALA42F, ARG123B, ARG123F, ARG128F, ASN43B, ASN43F, ASN45F, ASN47B, ASN47F, ASP112B, ASP112F, GLU124B, GLU125F, GLU180B, GLU180F, GLU50F, GLY113B, GLY113F, GLY118B, GLY118F, GLY126F, GLY177B, GLY177F, GLY179B, GLY179F, GLY44B, GLY44F, GLY99B, GLY99F, HIS176F, HIS181B, HIS181F, HIS6B, ILE110B, ILE110F, LEU106B, LEU106F, LEU114B, LEU114F, LEU115B, LEU115F, LEU40F, LEU41B, LEU41F, LEU48F, LYS100B, LYS100F, LYS178B, LYS178F, LYS83F, PHE46F, PRO104B, PRO104F, PRO108B, PRO108F, PRO182B, PRO182F, SER116B, SER116F, SER120B, SER98B, SER98F, THR101B, THR101F, THR103B, THR103F, THR107B, THR107F, THR117B, THR117F, THR173F, VAL105B, VAL105F, VAL111B, VAL111F, VAL169B, VAL169F
• C-D: ALA102D, ALA105C, ALA109D, ALA10D, ALA119D, ALA121D, ALA122D, ALA128C, ALA132C, ALA133C, ALA156C, ALA167C, ALA16C, ALA174D, ALA200D, ALA22C, ALA27C, ALA39D, ALA41C, ALA42C, ALA42D, ALA61D, ALA88D, ALA92D, ALA96D, ALA97D, ARG123D, ARG136C, ARG138C, ARG144C, ARG149D, ARG152D, ARG155D, ARG161C, ARG170C, ARG18D, ARG195C, ARG208D, ARG24C, ARG26D, ARG52D, ASN108C, ASN157C, ASN21D, ASN2D, ASN43D, ASN45D, ASN78D, ASP112D, ASP12C, ASP142C, ASP164C, ASP164D, ASP172D, ASP196C, ASP205D, ASP20C, ASP210D, ASP28D, ASP39C, ASP44C, ASP49D, ASP6D, ASP96C, CYS112C, GLN15C, GLN168C, GLN48C, GLN93C, GLU149C, GLU159C, GLU180D, GLU19D, GLU22D, GLU29C, GLU30D, GLU34C, GLU51C, GLU56D, GLU65D, GLU70D, GLU77D, GLU90D, GLU95C, GLY113D, GLY118D, GLY124C, GLY12D, GLY13C, GLY145C, GLY14D, GLY151C, GLY166D, GLY202C, GLY36C, GLY3D, GLY55C, GLY66D, GLY84D, GLY88C, GLY8D, GLY91C, GLY94C, GLY94D, GLY99D, GLY9D, HIS107C, HIS10C, HIS11C, HIS11D, HIS147D, HIS165D, HIS52C, HIS5D, HIS62D, HIS71D, HIS74D, HIS7C, HIS9C, ILE110D, ILE154C, ILE160C, ILE163D, ILE199C, ILE207D, ILE21C, ILE33C, ILE4D, ILE55D, ILE99C, LEU100C, LEU106D, LEU114C, LEU114D, LEU115D, LEU123C, LEU125C, LEU147C, LEU152C, LEU169C, LEU195D, LEU211D, LEU23C, LEU28C, LEU31C, LEU32C, LEU36D, LEU37C, LEU37D, LEU40D, LEU41D, LEU45C, LEU48D, LEU64D, LEU73D, LEU80D, LEU86D, LYS100D, LYS131C, LYS158C, LYS204D, LYS26C, LYS31D, LYS35C, LYS53C, LYS95D, MET139C, MET150D, MET1D, MET34D, MET43C, MET97C, PHE110C, PHE150C, PHE168D, PHE190D, PHE25D, PHE46D, PHE51D, PHE76D, PHE89C, PRO104D, PRO108D, PRO121C, PRO126C, PRO127C, PRO134C, PRO143C, PRO151D, PRO155C, PRO15D, PRO171D, PRO17C, PRO182D, PRO18C, PRO203D, PRO20D, PRO23D, PRO38D, PRO40C, PRO56C, SER116C, SER116D, SER120D, SER137C, SER141C, SER189D, SER192D, SER201D, SER202D, SER30C, SER35D, SER90C, SER98D, THR101D, THR103D, THR107D, THR113C, THR117D, THR148D, THR154D, THR165C, THR166C, THR170D, THR187D, THR191D, THR201C, THR206D, THR32D, THR49C, THR67D, THR7D, THR81C, THR87D, THR89D, THR93D, TRP120C, TRP129C, TRP163C, TRP196D, TRP212D, TRP29D, TRP72D, TYR118C, TYR130C, TYR135C, TYR13D, TYR14C, TYR153D, TYR171C, TYR17D, TYR186D, TYR215D, TYR27D, TYR50C, TYR63D, TYR68D, TYR69D, VAL105D, VAL106C, VAL109C, VAL111C, VAL111D, VAL140C, VAL146C, VAL162C, VAL162D, VAL167D, VAL169D, VAL16D, VAL185D, VAL188D, VAL209D, VAL24D, VAL25C, VAL33D, VAL38C, VAL46C, VAL47C, VAL54C, VAL75D, VAL81D, VAL85D, VAL91D, VAL92C, VAL98C
• C-E: ALA148C, ALA71E, ALA74E, ALA78E, ALA82E, ARG75E, ASP12C, ASP69E, ASP8C, GLN48E, GLU149C, GLU186E, GLU187E, GLU86E, GLY151C, HIS7C, HIS9C, LEU87E, LYS61E, LYS65E, LYS73E, PHE150C, PRO207C, PRO70E, TYR14C, TYR72E, VAL153C
• C-G: ALA105C, ALA179C, ALA183G, ARG177C, ARG57G, ASN157C, GLN188G, GLN206G, GLU101C, GLU176C, GLU182C, GLU182G, GLU191G, GLY180C, GLY180G, LEU189G, LEU192G, LYS158C, LYS73C, PRO104C, PRO155C, PRO178C, PRO207G, PRO70C, SER185G, THR103C, THR181C, THR181G, THR194G, THR205G, TYR184G, VAL106C
• C-H: ALA183C, ASN21H, PRO20H
• D-E: ALA71E, ALA82E, ALA85E, ARG18D, ARG75E, ASN21D, ASP69E, GLU19D, GLU86E, GLY83E, GLY88E, ILE84E, LEU87E, LYS65E, PHE89E, PRO15D, PRO20D, PRO70E, SER90E, THR81E, TYR17D, TYR72E, VAL16D
• D-F: ASN21D, SER116F, THR117F
• E-F: ALA102F, ALA105E, ALA109F, ALA10F, ALA119F, ALA121F, ALA122F, ALA128E, ALA132E, ALA133E, ALA148E, ALA156E, ALA167E, ALA16E, ALA174F, ALA200F, ALA22E, ALA27E, ALA39F, ALA41E, ALA42E, ALA42F, ALA61F, ALA92F, ALA96F, ALA97F, ARG123F, ARG136E, ARG138E, ARG144E, ARG149F, ARG152F, ARG155F, ARG161E, ARG170E, ARG18F, ARG195E, ARG208F, ARG24E, ARG26F, ARG52F, ASN108E, ASN157E, ASN21F, ASN43F, ASN45F, ASN78F, ASP112F, ASP12E, ASP142E, ASP164E, ASP164F, ASP172F, ASP196E, ASP205F, ASP20E, ASP210F, ASP28F, ASP39E, ASP44E, ASP49F, ASP6F, ASP96E, CYS112E, GLN15E, GLN168E, GLN48E, GLN93E, GLU149E, GLU159E, GLU180F, GLU19F, GLU22F, GLU29E, GLU30F, GLU34E, GLU51E, GLU56F, GLU65F, GLU70F, GLU77F, GLU90F, GLU95E, GLY113F, GLY118F, GLY124E, GLY12F, GLY13E, GLY145E, GLY14F, GLY151E, GLY166F, GLY202E, GLY36E, GLY3F, GLY55E, GLY66F, GLY84F, GLY88E, GLY8F, GLY91E, GLY94E, GLY94F, GLY99F, GLY9F, HIS107E, HIS10E, HIS11E, HIS11F, HIS147F, HIS165F, HIS52E, HIS5F, HIS62F, HIS71F, HIS74F, HIS9E, ILE110F, ILE154E, ILE160E, ILE163F, ILE207F, ILE21E, ILE33E, ILE4F, ILE55F, LEU100E, LEU106F, LEU114E, LEU114F, LEU115F, LEU123E, LEU125E, LEU147E, LEU152E, LEU169E, LEU195F, LEU211F, LEU23E, LEU28E, LEU31E, LEU32E, LEU36F, LEU37E, LEU37F, LEU40F, LEU41F, LEU45E, LEU48F, LEU64F, LEU73F, LEU80F, LEU86F, LYS100F, LYS131E, LYS158E, LYS204F, LYS26E, LYS31F, LYS35E, LYS53E, LYS95F, MET139E, MET150F, MET1F, MET34F, MET43E, MET58F, MET97E, PHE110E, PHE150E, PHE168F, PHE190F, PHE25F, PHE46F, PHE51F, PHE76F, PHE89E, PRO104F, PRO108F, PRO121E, PRO126E, PRO127E, PRO134E, PRO143E, PRO151F, PRO155E, PRO15F, PRO171F, PRO17E, PRO182F, PRO18E, PRO203F, PRO20F, PRO23F, PRO38F, PRO40E, PRO56E, SER116E, SER116F, SER120F, SER137E, SER141E, SER189F, SER192F, SER201F, SER202F, SER30E, SER35F, SER90E, SER98F, THR101F, THR103F, THR107F, THR113E, THR117F, THR148F, THR154F, THR165E, THR166E, THR170F, THR187F, THR201E, THR206F, THR32F, THR49E, THR67F, THR7F, THR81E, THR87F, THR89F, THR93F, TRP120E, TRP129E, TRP163E, TRP196F, TRP212F, TRP29F, TRP72F, TYR118E, TYR130E, TYR135E, TYR13F, TYR14E, TYR153F, TYR171E, TYR17F, TYR186F, TYR215F, TYR27F, TYR50E, TYR63F, TYR68F, TYR69F, VAL105F, VAL106E, VAL109E, VAL111E, VAL111F, VAL140E, VAL146E, VAL162E, VAL162F, VAL167F, VAL169F, VAL16F, VAL185F, VAL188F, VAL209F, VAL24F, VAL25E, VAL33F, VAL38E, VAL46E, VAL47E, VAL54E, VAL75F, VAL81F, VAL85F, VAL91F, VAL92E, VAL98E
• E-H: HIS10E, HIS6H
• F-H: ALA61F, GLU65F, HIS62F, HIS6H, LEU64F
• G-H: ALA102H, ALA105G, ALA109H, ALA10H, ALA119H, ALA121H, ALA122H, ALA128G, ALA132G, ALA133G, ALA148G, ALA156G, ALA167G, ALA16G, ALA174H, ALA200H, ALA22G, ALA27G, ALA39H, ALA41G, ALA42G, ALA42H, ALA61H, ALA88H, ALA92H, ALA96H, ALA97H, ARG123H, ARG136G, ARG138G, ARG144G, ARG149H, ARG152H, ARG155H, ARG161G, ARG170G, ARG18H, ARG195G, ARG208H, ARG24G, ARG26H, ARG52H, ASN108G, ASN157G, ASN21H, ASN2H, ASN43H, ASN45H, ASN78H, ASP112H, ASP12G, ASP142G, ASP164G, ASP164H, ASP172H, ASP196G, ASP205H, ASP20G, ASP210H, ASP28H, ASP39G, ASP44G, ASP49H, ASP6H, ASP96G, CYS112G, GLN15G, GLN168G, GLN48G, GLN93G, GLU149G, GLU159G, GLU180H, GLU19H, GLU22H, GLU29G, GLU30H, GLU34G, GLU51G, GLU56H, GLU65H, GLU70H, GLU77H, GLU90H, GLU95G, GLY113H, GLY118H, GLY124G, GLY12H, GLY13G, GLY145G, GLY14H, GLY151G, GLY166H, GLY202G, GLY36G, GLY3H, GLY55G, GLY66H, GLY84H, GLY88G, GLY8H, GLY91G, GLY94G, GLY94H, GLY99H, GLY9H, HIS107G, HIS10G, HIS11G, HIS11H, HIS147H, HIS165H, HIS52G, HIS5H, HIS62H, HIS71H, HIS74H, HIS9G, ILE110H, ILE154G, ILE160G, ILE163H, ILE207H, ILE21G, ILE33G, ILE4H, ILE55H, ILE99G, LEU100G, LEU106H, LEU114G, LEU114H, LEU115H, LEU123G, LEU125G, LEU147G, LEU152G, LEU169G, LEU195H, LEU211H, LEU23G, LEU28G, LEU31G, LEU32G, LEU36H, LEU37G, LEU37H, LEU40H, LEU41H, LEU45G, LEU48H, LEU64H, LEU73H, LEU80H, LEU86H, LYS100H, LYS131G, LYS158G, LYS204H, LYS26G, LYS31H, LYS35G, LYS53G, LYS95H, MET139G, MET150H, MET1H, MET34H, MET43G, MET97G, PHE110G, PHE150G, PHE168H, PHE190H, PHE25H, PHE46H, PHE51H, PHE76H, PHE89G, PRO104H, PRO108H, PRO121G, PRO126G, PRO127G, PRO134G, PRO143G, PRO151H, PRO155G, PRO15H, PRO171H, PRO17G, PRO182H, PRO18G, PRO203H, PRO20H, PRO23H, PRO38H, PRO40G, PRO56G, SER116G, SER116H, SER120H, SER137G, SER141G, SER189H, SER192H, SER201H, SER202H, SER30G, SER35H, SER90G, SER98H, THR101H, THR103H, THR107H, THR113G, THR117H, THR148H, THR154H, THR165G, THR166G, THR170H, THR187H, THR191H, THR201G, THR206H, THR32H, THR49G, THR67H, THR7H, THR81G, THR87H, THR89H, THR93H, TRP120G, TRP129G, TRP163G, TRP196H, TRP212H, TRP29H, TRP72H, TYR118G, TYR130G, TYR135G, TYR13H, TYR14G, TYR153H, TYR171G, TYR17H, TYR186H, TYR215H, TYR27H, TYR50G, TYR63H, TYR68H, TYR69H, VAL105H, VAL106G, VAL109G, VAL111G, VAL111H, VAL140G, VAL146G, VAL162G, VAL162H, VAL167H, VAL169H, VAL16H, VAL185H, VAL188H, VAL209H, VAL24H, VAL25G, VAL33H, VAL38G, VAL46G, VAL47G, VAL54G, VAL75H, VAL81H, VAL85H, VAL91H, VAL92G, VAL98G