3UAM

crystal structure of a chitin binding domain from burkholderia pseudomallei

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 46
  • Norm. En. per Res.: -1.7438
• 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	-7.3803	0.0	-9.7562	-17.1365	26	1	0	633	0	4	5
A-C	-17.0589	13.6403	-75.4768	-78.8954	47	3	4	3004	3	19	15
A-D	0.0	0.0	-7.5204	-7.5204	15	0	0	351	0	6	8
A-E	-12.5136	5.1224	-41.062	-48.4532	32	3	0	1641	3	6	8
A-F	-15.6401	13.199	-77.7758	-80.2169	46	2	4	2964	2	17	15
B-C	0.0	3.4867	-18.4502	-14.9635	26	0	0	802	0	12	8
B-D	-13.4448	15.148	-74.2246	-72.5214	45	2	4	2971	3	17	15
B-E	-14.0698	12.3907	-71.9849	-73.6641	46	3	4	2858	2	19	14
C-F	-10.1692	3.8794	-65.2544	-71.5443	45	2	4	2869	1	17	15
D-E	-13.5389	13.8398	-74.6751	-74.3742	46	2	4	2938	1	17	15
D-F	0.0	0.0	-1.7989	-1.7989	17	0	0	285	0	7	4

Interface residues

• A-B: ALA143B, ALA145B, ALA54A, ARG141B, ARG144B, ARG60A, ARG75B, ASP150A, ASP76B, GLN56A, GLN56B, GLY58A, GLY77B, ILE79B, LEU142B, LEU59A, LYS133B, MET72B, PRO149A, PRO151A, PRO53A, PRO62A, SER57A, SER57B, THR55A, THR55B
• A-C: ALA199A, ALA202A, ALA35C, ALA69A, ALA86C, ALA88C, ALA90C, ALA99C, ARG141C, ARG18A, ARG37C, ARG60A, ARG89C, ASN203A, ASN70A, ASN93C, ASP200A, ASP39C, ASP66A, ASP67A, ASP87C, GLN42C, GLN91C, GLU47A, GLU78C, GLU94C, GLY164A, GLY36C, GLY58A, GLY71A, HIS122A, LEU32C, LEU38C, LEU92C, LYS123A, LYS50A, PRO161A, PRO65A, PRO95C, SER57A, THR201A, THR85C, TRP163A, TYR162A, VAL198A, VAL68A, VAL98C
• A-D: ALA140A, ALA143A, ARG141A, ARG75A, ARG75D, ASP137A, ASP76A, ASP76D, GLN56D, GLU78A, GLY77A, LEU59D, MET72D, SER57D, THR55D
• A-E: ALA145A, ALA145E, ALA54E, ARG144E, ARG186A, ARG75E, ASP137A, ASP150A, ASP76E, GLN139A, GLN56E, GLU148A, GLY135A, GLY188A, GLY58E, HIS146A, HIS190A, LEU59E, LYS133A, MET72E, PHE147A, PRO134A, PRO149A, PRO73E, SER57E, THR132A, THR138A, THR185A, THR187A, THR55E, TRP136A, TYR189A
• A-F: ALA199F, ALA202F, ALA35A, ALA69F, ALA86A, ALA88A, ALA90A, ALA99A, ARG141A, ARG37A, ARG60F, ARG75A, ARG89A, ASN203F, ASN70F, ASN93A, ASP200F, ASP66F, ASP67F, ASP87A, GLN42A, GLN91A, GLU47F, GLU78A, GLU94A, GLY164F, GLY36A, GLY58F, GLY71F, LEU32A, LEU38A, LEU92A, LYS123F, LYS50F, PRO161F, PRO165F, PRO65F, PRO95A, SER57F, THR201F, THR85A, TRP163F, TYR162F, VAL198F, VAL68F, VAL98A
• B-C: ALA140C, ALA143C, ALA145B, ALA145C, ARG141C, ARG186B, ARG75C, ASP137B, ASP137C, ASP76C, GLN139B, GLN139C, GLY135B, GLY188B, GLY77C, HIS146C, HIS190B, LYS133B, PRO134B, PRO95C, SER97C, THR138B, THR138C, THR187B, TRP136B, VAL98C
• B-D: ALA199D, ALA202D, ALA35B, ALA69D, ALA86B, ALA88B, ALA90B, ALA99B, ARG141B, ARG37B, ARG60D, ARG84B, ARG89B, ASN203D, ASN70D, ASN93B, ASP200D, ASP66D, ASP67D, ASP87B, GLN42B, GLN91B, GLU47D, GLU78B, GLU94B, GLY164D, GLY36B, GLY58D, GLY71D, LEU32B, LEU38B, LEU92B, LYS123D, LYS50D, PRO161D, PRO65D, PRO95B, SER57D, THR201D, THR85B, TRP163D, TYR162D, VAL198D, VAL68D, VAL98B
• B-E: ALA199B, ALA202B, ALA35E, ALA69B, ALA86E, ALA88E, ALA90E, ALA99E, ARG141E, ARG18B, ARG37E, ARG60B, ARG89E, ASN203B, ASN70B, ASN93E, ASP200B, ASP39E, ASP66B, ASP67B, ASP87E, GLN42E, GLN91E, GLU47B, GLU78E, GLU94E, GLY164B, GLY36E, GLY58B, GLY71B, HIS122B, LEU32E, LEU38E, LYS123B, LYS50B, PRO161B, PRO65B, PRO95E, SER57B, THR201B, THR85E, TRP163B, TYR162B, VAL198B, VAL68B, VAL98E
• C-F: ALA199C, ALA202C, ALA35F, ALA69C, ALA86F, ALA88F, ALA90F, ALA99F, ARG141F, ARG37F, ARG60C, ARG75F, ARG89F, ASN203C, ASN70C, ASN93F, ASP200C, ASP66C, ASP67C, ASP87F, GLN42F, GLN91F, GLU47C, GLU78F, GLU94F, GLY164C, GLY36F, GLY58C, GLY71C, LEU32F, LEU38F, LYS123C, LYS50C, MET72C, PRO161C, PRO65C, PRO95F, SER57C, THR201C, THR85F, TRP163C, TYR162C, VAL198C, VAL68C, VAL98F
• D-E: ALA199E, ALA202E, ALA35D, ALA69E, ALA86D, ALA88D, ALA90D, ALA99D, ARG141D, ARG37D, ARG60E, ARG84D, ARG89D, ASN203E, ASN70E, ASN93D, ASP200E, ASP66E, ASP67E, ASP87D, GLN91D, GLU47E, GLU78D, GLU94D, GLY164E, GLY36D, GLY58E, GLY71E, LEU32D, LEU38D, LEU92D, LYS123E, LYS50E, MET72E, PRO161E, PRO165E, PRO65E, PRO95D, SER57E, THR201E, THR85D, TRP163E, TYR162E, VAL198E, VAL68E, VAL98D
• D-F: ALA145D, ALA54D, ALA54F, ARG60F, ASP150D, GLN56F, LEU59F, LYS133D, PRO149D, PRO151D, PRO53D, PRO53F, PRO62D, PRO62F, PRO65F, THR55F, TRP130D