3K3S

crystal structure of altronate hydrolase (fragment 1-84) from shigella flexneri.

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 14
  • Norm. En. per Res.: -4.2927
• Hub Node: B(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	-45.2269	0.0	-82.88	-128.1069	39	13	1	3269	0	0	5
A-D	-18.5988	0.0	-126.074	-144.6728	59	8	13	6234	0	2	14
A-E	-10.3247	-32.4462	-17.3265	-60.0973	14	0	0	659	4	4	3
B-D	-8.8494	-29.19	-15.8531	-53.8925	14	1	0	645	4	4	3
B-E	-11.4021	0.0	-125.995	-137.3971	62	6	11	6321	0	2	15
B-F	-7.7332	8.58	-94.1754	-93.3287	45	0	1	3495	0	10	16
B-G	-22.3158	15.3354	-28.6509	-35.6313	18	2	0	728	8	2	4
C-E	0.0	-13.1984	-24.6431	-37.8415	18	1	0	910	0	5	8
C-H	-3.4595	0.0	-118.777	-122.2365	55	6	10	5843	0	3	16
E-F	-13.9639	0.0	-36.3432	-50.3071	18	5	0	1134	0	0	1
E-G	-4.724	8.3971	-91.8857	-88.2126	45	2	1	3504	0	10	16
F-G	-2.8533	0.0	-135.807	-138.6603	61	11	11	6413	0	1	16

Interface residues

• A-B: ALA50A, ALA50B, ALA53A, ALA53B, ALA65A, ALA65B, ARG81A, ARG81B, ASN11A, ASN11B, ASN54A, ASN54B, ASN83A, ASN83B, GLY52A, GLY52B, GLY63A, GLY63B, ILE49A, ILE49B, ILE56A, ILE56B, ILE62A, ILE62B, LEU60A, LEU60B, LEU66A, LEU66B, LEU84A, LEU84B, LYS51A, LYS51B, PRO61A, PRO61B, THR82B, TYR64A, TYR64B, VAL55A, VAL55B
• A-D: ALA15A, ALA15D, ALA17A, ALA17D, ALA39A, ALA39D, ALA8D, ARG40A, ARG40D, ASN83A, ASN83D, ASP10A, ASP10D, ASP18A, ASP18D, GLN2A, GLN2D, GLY0A, GLY0D, GLY41A, GLY41D, GLY59A, GLY59D, HIS42A, HIS42D, HIS74A, HIS74D, HIS76A, HIS76D, HIS7A, HIS7D, ILE4A, ILE4D, ILE62A, ILE62D, ILE6A, ILE6D, LEU16A, LEU16D, LEU60A, LEU60D, LEU84A, LEU84D, LYS43A, LYS43D, LYS57A, LYS57D, LYS5A, LYS5D, PRO61A, PRO61D, THR82A, THR82D, TYR3A, TYR3D, TYR58A, TYR58D, VAL14A, VAL14D
• A-E: ALA39E, ALA50A, ALA53A, ALA65A, ALA67A, ARG40E, ASP18E, ASP68A, GLY52A, HIS42E, ILE49A, ILE69A, LEU66A, LYS51A
• B-D: ALA39D, ALA50B, ALA53B, ALA65B, ALA67B, ARG40D, ASP18D, ASP68B, GLY52B, HIS42D, ILE49B, ILE69B, LEU66B, LYS51B
• B-E: ALA15B, ALA15E, ALA17B, ALA17E, ALA39B, ALA39E, ALA77B, ARG40B, ARG40E, ASN54E, ASN83B, ASN83E, ASP10B, ASP10E, ASP18B, ASP18E, GLN2B, GLN2E, GLY0B, GLY0E, GLY41B, GLY41E, GLY59B, GLY59E, GLY63E, HIS42B, HIS42E, HIS74B, HIS74E, HIS76B, HIS76E, HIS7B, HIS7E, ILE4B, ILE4E, ILE56E, ILE62B, ILE62E, ILE6B, ILE6E, LEU16B, LEU16E, LEU60B, LEU60E, LEU84B, LEU84E, LYS43B, LYS43E, LYS57B, LYS57E, LYS5B, LYS5E, PRO61B, PRO61E, THR82B, THR82E, TYR3B, TYR3E, TYR58B, TYR58E, VAL14B, VAL14E
• B-F: ALA20B, ALA39B, ALA50F, ALA53F, ALA65F, ALA67B, ALA67F, ALA77B, ARG40B, ARG81B, ARG81F, ASN54F, ASN79B, ASN79F, ASN83F, ASP18B, ASP37B, ASP68F, GLN36B, GLU21B, GLU73B, GLY52F, GLY59F, GLY63F, HIS42B, HIS74B, HIS76B, HIS78B, ILE56F, ILE62F, LEU19B, LEU60F, LEU66B, LEU66F, LEU9F, LYS43B, LYS51F, PRO61F, THR80B, THR80F, THR82F, TYR64F, VAL38B, VAL55F, VAL75B
• B-G: ALA17B, ALA17G, ALA39B, ALA39G, ARG40B, ARG40G, ASP18B, ASP18G, GLY41B, GLY41G, HIS42B, HIS42G, LEU16B, LEU16G, LEU19B, LEU19G, VAL38B, VAL38G
• C-E: ALA70C, ALA71C, ARG35C, ASN29E, ASP28E, GLN30E, GLN36C, GLU21C, GLU24E, GLU73C, GLY22C, GLY72C, HIS78C, LEU34C, SER26E, THR31E, THR33C, VAL27E
• C-H: ALA15C, ALA15H, ALA17C, ALA17H, ALA39C, ALA39H, ALA8H, ARG40C, ARG40H, ASN54H, ASN83C, ASN83H, ASP10H, ASP18C, ASP18H, GLN2C, GLN2H, GLY41C, GLY41H, GLY59C, GLY59H, HIS42C, HIS42H, HIS76C, HIS7C, HIS7H, ILE4C, ILE4H, ILE62C, ILE62H, ILE6C, ILE6H, LEU16C, LEU16H, LEU60C, LEU60H, LEU84C, LYS43C, LYS43H, LYS57C, LYS57H, LYS5C, LYS5H, PRO61C, PRO61H, THR82C, THR82H, TYR3C, TYR3H, TYR58C, TYR58H, TYR64H, VAL14C, VAL14H, VAL38H
• E-F: ARG81E, ARG81F, ASN83E, ASN83F, GLY63E, GLY63F, ILE62E, ILE62F, LEU66E, LEU84E, LEU84F, PRO61E, PRO61F, THR80E, THR82E, THR82F, TYR64E, TYR64F
• E-G: ALA17G, ALA20G, ALA39G, ALA50E, ALA53E, ALA65E, ALA67E, ALA67G, ALA77G, ARG35G, ARG40G, ARG81E, ASN11E, ASN54E, ASN79G, ASN83E, ASP18G, ASP37G, GLN36G, GLU21G, GLU73G, GLY41G, GLY52E, GLY59E, GLY63E, HIS42G, HIS74G, HIS76G, HIS78G, ILE56E, ILE62E, LEU19G, LEU60E, LEU66E, LEU66G, LEU84E, LYS51E, PRO61E, THR80E, THR80G, THR82E, TYR64E, VAL38G, VAL55E, VAL75G
• F-G: ALA15F, ALA15G, ALA17F, ALA17G, ALA39F, ALA39G, ALA77G, ARG40F, ARG40G, ASN54F, ASN83F, ASN83G, ASP10G, ASP18F, ASP18G, GLN2F, GLN2G, GLY41F, GLY41G, GLY59F, GLY59G, GLY63F, HIS42F, HIS42G, HIS74G, HIS76F, HIS76G, HIS78G, HIS7F, HIS7G, ILE4F, ILE4G, ILE56F, ILE56G, ILE62F, ILE62G, ILE6F, ILE6G, LEU16F, LEU16G, LEU60F, LEU60G, LEU84F, LEU84G, LYS43F, LYS43G, LYS57F, LYS57G, LYS5F, LYS5G, PRO61F, PRO61G, THR82F, THR82G, TYR3F, TYR3G, TYR58F, TYR58G, VAL14F, VAL14G, VAL75G