3IWU

crystal structure of y116t/i16a double mutant of 5-hydroxyisourate hydrolase

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 91
  • Norm. En. per Res.: -4.0496
• Hub Node: A(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	-84.603	4.1938	-279.404	-359.8132	93	17	8	10512	0	8	6
A-C	0.0	0.0	-71.788	-71.788	37	0	4	2851	0	2	2
A-D	-2.328	0.0	-64.6708	-66.9988	48	1	0	3336	0	11	12
A-E	-9.8133	-14.6594	-12.6978	-37.1706	32	1	1	1175	1	3	3
A-F	0.0	0.0	-0.761	-0.761	8	0	0	98	0	0	0
B-C	0.0	0.0	-51.6593	-51.6593	46	4	0	3012	0	10	14
B-D	-7.4653	0.0	-74.3191	-81.7844	38	0	4	2802	0	2	2
B-E	0.0	0.0	-19.9428	-19.9428	22	1	0	937	0	1	2
B-F	-27.9104	-46.811	-103.298	-178.0194	48	5	2	4099	5	9	8
C-D	-89.7364	4.5972	-279.696	-364.8353	91	18	8	10595	0	8	6
E-F	-102.1467	7.9333	-274.304	-368.5174	91	21	8	10721	0	8	6
E-G	-4.1447	0.0	-72.7539	-76.8986	38	0	4	2810	0	2	2
E-H	0.0	-3.3425	-57.4916	-60.8341	50	3	0	3242	0	12	14
F-G	-2.5909	0.0	-62.2918	-64.8827	48	1	0	3238	0	10	11
F-H	-6.134	0.0	-74.4994	-80.6334	38	1	4	2876	0	2	2
G-H	-87.1038	4.8724	-279.636	-361.8674	92	16	8	10555	0	8	6

Interface residues

• A-B: ARG110A, ARG110B, ARG117A, ARG117B, ARG70A, ARG70B, ASN97A, ASN97B, CYS84A, CYS84B, GLN100A, GLN100B, GLU90A, GLU90B, GLY118A, GLY118B, GLY65A, GLY65B, GLY74A, GLY74B, HIS101A, HIS101B, HIS103A, HIS103B, ILE91A, ILE91B, ILE95A, ILE95B, LEU106A, LEU106B, LEU107A, LEU107B, LEU108A, LEU108B, LEU32A, LEU32B, LEU9A, LEU9B, LYS68A, LYS68B, MET69A, PHE111A, PHE111B, PHE62A, PHE62B, PHE71A, PHE71B, PHE85A, PHE85B, PHE93A, PHE93B, PRO105A, PRO105B, PRO87A, PRO87B, SER109A, SER109B, SER112A, SER112B, SER114A, SER114B, THR115A, THR115B, THR116A, THR116B, THR73A, THR73B, THR83A, THR83B, THR94A, THR94B, THR96A, THR96B, TRP39A, TRP39B, TYR102A, TYR102B, TYR113A, TYR113B, TYR67A, TYR67B, TYR86A, TYR86B, TYR88A, TYR88B, VAL104A, VAL104B, VAL66A, VAL66B, VAL89A, VAL89B, VAL92A, VAL92B
• A-C: ALA16A, ALA16C, ALA17A, ALA17C, ARG110A, ARG110C, ASN15A, ASN15C, GLN18A, GLN18C, GLU82A, GLY19A, GLY19C, LEU107A, LEU107C, LEU108A, LEU108C, LEU14A, LEU14C, PHE111A, PHE111C, PHE85A, PHE85C, SER109A, SER109C, SER112A, SER112C, SER114A, SER114C, TRP77A, TRP77C, TYR113A, TYR113C, TYR86A, TYR86C, VAL20A, VAL20C
• A-D: ALA16A, ALA16D, ALA17A, ALA17D, ARG117A, ARG117D, ARG52A, ARG52D, ASN15A, ASN15D, ASP49A, ASP49D, ASP50A, ASP50D, GLN100A, GLN100D, GLN18A, GLN18D, GLY118A, GLY118D, GLY19A, GLY19D, HIS103A, HIS103D, HIS12A, HIS12D, LEU107A, LEU107D, LEU108A, LEU108D, LEU14A, LEU14D, PRO105A, PRO105D, PRO21A, PRO21D, SER114A, SER114D, SER119A, SER119D, THR115A, THR115D, THR116A, THR116D, VAL104A, VAL104D, VAL20A, VAL20D
• A-E: ALA38A, ALA38E, ARG70A, ARG70E, ASN40A, ASN40E, ASP33A, ASP33E, ASP78A, GLU72A, GLU72E, GLY74A, HIS30A, ILE41A, ILE41E, LEU42E, LYS75A, LYS75E, PRO34E, PRO87A, SER36A, SER36E, SER37A, SER37E, THR44E, TRP39A, TRP39E, TYR88A, VAL28A, VAL28E, VAL35A, VAL35E
• A-F: ALA38A, LEU32F, PRO34F, SER36F, SER37A, SER37F, TRP39A, VAL35F
• B-C: ALA16B, ALA16C, ALA17B, ARG117B, ARG117C, ARG52B, ARG52C, ASN15B, ASN15C, ASP49B, ASP49C, ASP50B, ASP50C, GLN100B, GLN100C, GLN18B, GLN18C, GLY118B, GLY118C, GLY19B, GLY19C, HIS103B, HIS103C, HIS12B, HIS12C, LEU107B, LEU107C, LEU108B, LEU108C, LEU14B, LEU14C, PRO105B, PRO105C, PRO21B, PRO21C, SER114B, SER114C, SER119B, SER119C, THR115B, THR115C, THR116B, THR116C, VAL104C, VAL20B, VAL20C
• B-D: ALA16B, ALA16D, ALA17B, ALA17D, ARG110B, ARG110D, ASN15B, ASN15D, GLN18B, GLN18D, GLU82B, GLU82D, GLY19B, GLY19D, LEU107B, LEU107D, LEU108B, LEU108D, LEU14B, LEU14D, PHE111B, PHE111D, PHE85B, PHE85D, SER109B, SER109D, SER112B, SER112D, SER114B, SER114D, TRP77B, TRP77D, TYR113B, TYR113D, TYR86B, TYR86D, VAL20B, VAL20D
• B-E: ALA38B, ALA38E, ASP33B, ASP33E, GLU90E, LEU32B, LEU32E, LYS68E, PRO34B, SER36B, SER36E, SER37B, SER37E, THR94B, TRP39B, TRP39E, VAL35B, VAL35E, VAL66B, VAL66E, VAL92B, VAL92E
• B-F: ALA38B, ALA38F, ARG31B, ARG31F, ARG70B, ARG70F, ASN40B, ASN40F, ASN61B, ASP33B, ASP33F, GLU72B, GLU72F, GLU90B, GLU90F, HIS30B, HIS30F, ILE41B, ILE41F, LEU29B, LEU32B, LEU32F, LEU42B, LYS68B, LYS68F, LYS75B, LYS75F, PHE71F, PRO34B, PRO34F, PRO87F, SER36B, SER36F, SER37B, SER37F, THR26F, THR43B, THR44B, THR44F, THR73F, TRP39B, TRP39F, TYR88F, VAL28B, VAL28F, VAL35B, VAL35F, VAL89F
• C-D: ARG110C, ARG110D, ARG117C, ARG117D, ARG70C, ARG70D, ASN97C, ASN97D, CYS84C, CYS84D, GLN100C, GLN100D, GLU90C, GLU90D, GLY118C, GLY118D, GLY65C, GLY65D, HIS101C, HIS103C, HIS103D, ILE91C, ILE91D, ILE95C, ILE95D, LEU106C, LEU106D, LEU107C, LEU107D, LEU108C, LEU108D, LEU32C, LEU32D, LEU9C, LEU9D, LYS68C, LYS68D, MET69C, MET69D, PHE111C, PHE111D, PHE62C, PHE62D, PHE71C, PHE71D, PHE85C, PHE85D, PHE93C, PHE93D, PRO105C, PRO105D, PRO87C, PRO87D, SER109C, SER109D, SER112C, SER112D, SER114C, SER114D, THR115C, THR115D, THR116C, THR116D, THR73C, THR73D, THR83C, THR83D, THR94C, THR94D, THR96C, THR96D, TRP39C, TRP39D, TYR102C, TYR102D, TYR113C, TYR113D, TYR67C, TYR67D, TYR86C, TYR86D, TYR88C, TYR88D, VAL104C, VAL104D, VAL66C, VAL66D, VAL89C, VAL89D, VAL92C, VAL92D
• E-F: ARG110E, ARG110F, ARG117E, ARG117F, ARG70E, ARG70F, ASN97E, ASN97F, CYS84E, CYS84F, GLN100E, GLN100F, GLU90E, GLU90F, GLY118E, GLY118F, GLY65E, GLY65F, GLY74E, HIS103E, HIS103F, ILE91E, ILE91F, ILE95E, ILE95F, LEU106E, LEU106F, LEU107E, LEU107F, LEU108E, LEU108F, LEU32E, LEU32F, LEU9E, LEU9F, LYS68E, LYS68F, MET69E, PHE111E, PHE111F, PHE62E, PHE62F, PHE71E, PHE71F, PHE85E, PHE85F, PHE93E, PHE93F, PRO105E, PRO105F, PRO87E, PRO87F, SER109E, SER109F, SER112E, SER112F, SER114E, SER114F, SER37F, THR115E, THR115F, THR116E, THR116F, THR73E, THR73F, THR83E, THR83F, THR94E, THR94F, THR96E, THR96F, TRP39E, TRP39F, TYR102E, TYR102F, TYR113E, TYR113F, TYR67E, TYR67F, TYR86E, TYR86F, TYR88E, TYR88F, VAL104E, VAL104F, VAL66E, VAL66F, VAL89E, VAL89F, VAL92E, VAL92F
• E-G: ALA16E, ALA16G, ALA17E, ALA17G, ARG110E, ARG110G, ASN15E, ASN15G, GLN18E, GLN18G, GLU82E, GLU82G, GLY19E, GLY19G, LEU107E, LEU107G, LEU108E, LEU108G, LEU14E, LEU14G, PHE111E, PHE111G, PHE85E, PHE85G, SER109E, SER109G, SER112E, SER112G, SER114E, SER114G, TRP77E, TRP77G, TYR113E, TYR113G, TYR86E, TYR86G, VAL20E, VAL20G
• E-H: ALA16E, ALA16H, ALA17H, ARG117E, ARG117H, ARG52E, ARG52H, ASN15E, ASN15H, ASP49E, ASP49H, ASP50E, ASP50H, GLN100E, GLN100H, GLN18E, GLN18H, GLY118E, GLY118H, GLY19E, GLY19H, HIS101E, HIS101H, HIS103E, HIS103H, HIS12E, HIS12H, LEU107E, LEU107H, LEU108E, LEU108H, LEU14E, LEU14H, PRO105E, PRO105H, PRO21E, PRO21H, SER114E, SER114H, SER119E, SER119H, THR115E, THR115H, THR116E, THR116H, TYR102E, TYR102H, VAL104E, VAL20E, VAL20H
• F-G: ALA16F, ALA16G, ALA17F, ALA17G, ARG117F, ARG117G, ARG52F, ARG52G, ASN15F, ASN15G, ASP49G, ASP50F, ASP50G, GLN100F, GLN100G, GLN18F, GLN18G, GLY118F, GLY118G, GLY19F, GLY19G, HIS101F, HIS101G, HIS103F, HIS103G, HIS12F, HIS12G, LEU107F, LEU107G, LEU108F, LEU108G, LEU14F, LEU14G, PRO105F, PRO105G, PRO21F, PRO21G, SER114F, SER114G, SER119F, SER119G, THR115F, THR115G, THR116F, THR116G, TYR102G, VAL20F, VAL20G
• F-H: ALA16F, ALA16H, ALA17F, ALA17H, ARG110F, ARG110H, ASN15F, ASN15H, GLN18F, GLN18H, GLU82F, GLU82H, GLY19F, GLY19H, LEU107F, LEU107H, LEU108F, LEU108H, LEU14F, LEU14H, PHE111F, PHE111H, PHE85F, PHE85H, SER109F, SER109H, SER112F, SER112H, SER114F, SER114H, TRP77F, TRP77H, TYR113F, TYR113H, TYR86F, TYR86H, VAL20F, VAL20H
• G-H: ARG110G, ARG110H, ARG117G, ARG117H, ARG70G, ARG70H, ASN97G, ASN97H, CYS84G, CYS84H, GLN100G, GLN100H, GLU90G, GLU90H, GLY118G, GLY118H, GLY65G, GLY65H, GLY74G, GLY74H, HIS101G, HIS101H, HIS103G, HIS103H, ILE91G, ILE91H, ILE95G, ILE95H, LEU106G, LEU106H, LEU107G, LEU107H, LEU108G, LEU108H, LEU32G, LEU32H, LEU9G, LEU9H, LYS68G, LYS68H, PHE111G, PHE111H, PHE62G, PHE62H, PHE71G, PHE71H, PHE85G, PHE85H, PHE93G, PHE93H, PRO105G, PRO105H, PRO87G, PRO87H, SER109G, SER109H, SER112G, SER112H, SER114G, SER114H, THR115G, THR115H, THR116G, THR116H, THR73G, THR73H, THR83G, THR83H, THR94G, THR94H, THR96G, THR96H, TRP39G, TRP39H, TYR102G, TYR102H, TYR113G, TYR113H, TYR67G, TYR67H, TYR86G, TYR86H, TYR88G, TYR88H, VAL104G, VAL104H, VAL66G, VAL66H, VAL89G, VAL89H, VAL92G, VAL92H