3NG3

crystal structure of deoxyribose phosphate aldolase from mycobacterium avium 104 in a schiff base with an unknown aldehyde

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 122
  • Norm. En. per Res.: -3.3799
• Hub Node: A(3)

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	-61.1448	-46.2879	-304.918	-412.3507	122	13	7	13412	8	24	40
A-C	0.0	7.8777	-74.135	-66.2573	47	0	14	3390	0	2	5
A-D	0.0	7.0355	-5.179	1.8565	22	0	5	393	0	2	5
B-C	0.0	4.3102	-4.0185	0.2918	19	0	3	314	0	2	6
B-D	0.0	7.5155	-84.2539	-76.7384	50	0	14	3708	0	2	5
C-D	-51.1785	-41.3553	-303.836	-396.3698	121	12	7	13361	9	24	40

Interface residues

• A-B: ALA100A, ALA100B, ALA102A, ALA102B, ALA132A, ALA132B, ALA21A, ALA21B, ALA23A, ALA23B, ALA24A, ALA24B, ALA64A, ALA64B, ALA74A, ALA74B, ALA77A, ALA77B, ALA80A, ALA80B, ALA81A, ALA81B, ALA83A, ALA83B, ALA99A, ALA99B, ASP104A, ASP104B, ASP111B, ASP25A, ASP25B, ASP96A, ASP96B, GLU129A, GLU129B, GLU20A, GLU20B, GLU79A, GLU79B, GLY103A, GLY103B, GLY65A, GLY65B, GLY69A, GLY69B, GLY98A, GLY98B, HIS164A, HIS164B, HIS71A, HIS71B, HIS78A, HIS78B, ILE95A, ILE95B, LEU101A, LEU101B, LEU133A, LEU133B, LEU136A, LEU136B, LEU16A, LEU16B, LEU17A, LEU17B, LEU82A, LEU82B, LYS18A, LYS18B, LYS70A, LYS70B, LYS76A, LYS76B, MET47A, MET47B, PHE163A, PHE163B, PHE66A, PHE66B, PRO165A, PRO165B, PRO19A, PRO19B, PRO45A, PRO45B, PRO46A, PRO46B, PRO49A, PRO49B, PRO67A, PRO67B, SER166A, SER166B, SER44A, SER44B, SER62B, SER68A, SER68B, SER73A, SER73B, SER86A, SER86B, THR161A, THR161B, THR22A, THR22B, VAL26A, VAL26B, VAL43A, VAL43B, VAL48A, VAL48B, VAL63A, VAL63B, VAL72A, VAL72B, VAL75A, VAL75B, VAL94A, VAL94B, VAL97A, VAL97B
• A-C: ALA114A, ALA114C, ALA118A, ALA118C, ALA122A, ALA122C, ALA74A, ALA74C, ALA77A, ALA77C, ALA80A, ALA80C, ALA81A, ALA81C, ALA83A, ALA83C, ALA85A, ALA85C, GLU79A, GLU79C, GLY117A, GLY117C, GLY120A, GLY120C, GLY121A, GLY121C, GLY87A, GLY87C, HIS78A, HIS78C, ILE91C, LEU82A, LEU82C, LYS76C, PRO49A, PRO49C, SER86A, SER86C, VAL115A, VAL115C, VAL119A, VAL119C, VAL52A, VAL75A, VAL75C, VAL84A, VAL84C
• A-D: ALA114A, ALA114D, ALA118A, ALA118D, ALA74A, ALA74D, ALA77A, ALA77D, ALA81A, ALA81D, GLY117A, GLY117D, HIS78A, HIS78D, LEU82A, LEU82D, SER73A, SER73D, VAL72A, VAL72D, VAL75A, VAL75D
• B-C: ALA114B, ALA114C, ALA118B, ALA118C, ALA74B, ALA74C, ALA77B, ALA77C, GLY117B, GLY117C, HIS78B, HIS78C, LEU82C, SER73B, SER73C, VAL72B, VAL72C, VAL75B, VAL75C
• B-D: ALA114B, ALA114D, ALA118B, ALA118D, ALA122B, ALA122D, ALA74B, ALA74D, ALA77B, ALA77D, ALA80B, ALA80D, ALA81B, ALA81D, ALA83B, ALA83D, ALA85B, ALA85D, ARG116B, ARG116D, GLN53D, GLU79B, GLU79D, GLY117B, GLY117D, GLY120B, GLY120D, GLY121B, GLY121D, GLY87B, GLY87D, HIS78B, HIS78D, ILE91B, LEU82B, LEU82D, LYS76B, PRO49B, PRO49D, SER86B, SER86D, VAL115B, VAL115D, VAL119B, VAL119D, VAL52D, VAL75B, VAL75D, VAL84B, VAL84D
• C-D: ALA100C, ALA100D, ALA102C, ALA102D, ALA132C, ALA132D, ALA21C, ALA21D, ALA23C, ALA23D, ALA24C, ALA24D, ALA64C, ALA64D, ALA74C, ALA74D, ALA77C, ALA77D, ALA80C, ALA80D, ALA81C, ALA81D, ALA83C, ALA83D, ALA99C, ALA99D, ASP104C, ASP104D, ASP25C, ASP25D, ASP96C, ASP96D, GLU129C, GLU129D, GLU20C, GLU20D, GLU79C, GLU79D, GLY103C, GLY103D, GLY65C, GLY65D, GLY69C, GLY69D, GLY98C, GLY98D, HIS164C, HIS164D, HIS71C, HIS71D, HIS78C, HIS78D, ILE95C, ILE95D, LEU101C, LEU101D, LEU133C, LEU133D, LEU136C, LEU136D, LEU16C, LEU16D, LEU17C, LEU17D, LEU82C, LEU82D, LYS18C, LYS18D, LYS70C, LYS70D, LYS76C, LYS76D, MET47C, MET47D, PHE163C, PHE163D, PHE66C, PHE66D, PRO165C, PRO165D, PRO19C, PRO19D, PRO45C, PRO45D, PRO46C, PRO46D, PRO49C, PRO49D, PRO67C, PRO67D, SER166C, SER166D, SER44C, SER44D, SER62C, SER68C, SER68D, SER73C, SER73D, SER86C, SER86D, THR161C, THR161D, THR22C, THR22D, VAL26C, VAL26D, VAL43C, VAL43D, VAL48C, VAL48D, VAL63C, VAL63D, VAL72C, VAL72D, VAL75C, VAL75D, VAL94C, VAL94D, VAL97C, VAL97D