3LBE

the crystal structure of smu.793 from streptococcus mutans ua159 bound to acetyl coa

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 115
  • Norm. En. per Res.: -4.1377
• 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	-79.0734	-4.2596	-391.839	-475.172	118	11	9	12867	2	12	9
A-C	-8.8428	14.2412	-100.737	-95.3386	68	2	4	4841	2	20	23
A-D	0.0	0.0	-48.0561	-48.0561	33	2	0	2377	0	0	0
B-C	0.0	0.0	-47.2304	-47.2304	33	2	0	2349	0	0	0
B-D	-14.026	-25.0355	-96.7585	-135.82	63	10	2	4756	4	16	22
C-D	-78.0795	-3.5355	-394.225	-475.84	115	8	9	12907	3	12	9

Interface residues

• A-B: ALA114A, ALA116A, ALA116B, ALA42A, ALA42B, ALA66A, ALA66B, ARG10A, ARG10B, ARG126A, ARG126B, ASN37A, ASN37B, ASN74A, ASN74B, ASP33A, ASP33B, ASP52A, ASP52B, ASP65A, ASP65B, CYS51B, GLN53A, GLN53B, GLN70A, GLN70B, GLU13A, GLU13B, GLU8A, GLU8B, GLY124A, GLY124B, GLY40A, GLY40B, GLY44A, GLY44B, GLY45A, GLY45B, GLY56A, GLY56B, HIS43A, HIS43B, HIS7A, HIS7B, ILE47A, ILE47B, ILE60A, ILE60B, ILE73A, ILE73B, ILE9A, ILE9B, LEU36A, LEU36B, LEU50A, LEU50B, LEU69A, LEU69B, LEU6B, LEU76A, LEU76B, LEU81A, LEU81B, LYS115A, LYS115B, LYS127B, LYS34A, LYS34B, LYS77A, MET120A, MET120B, PHE118A, PHE118B, PHE121A, PHE121B, PHE12A, PHE12B, PHE41A, PHE41B, PHE48A, PHE48B, PHE64A, PHE64B, SER35A, SER35B, SER59A, SER59B, SER71A, SER71B, SER72A, SER72B, SER78A, SER78B, THR117A, THR117B, THR119A, THR119B, THR123A, THR123B, THR49A, THR49B, THR68A, THR68B, TYR38A, TYR38B, TYR39A, TYR39B, TYR46A, TYR46B, TYR75A, TYR75B, VAL11A, VAL11B, VAL122A, VAL32A, VAL32B, VAL67A, VAL67B
• A-C: ALA114A, ALA114C, ALA116A, ALA116C, ARG90A, ARG90C, ASN74A, ASN74C, ASP102A, ASP102C, ASP94A, ASP94C, CYS91A, CYS91C, GLN111A, GLN111C, GLN70A, GLN70C, GLU112A, GLU112C, GLY95A, GLY95C, HIS93A, HIS93C, ILE73A, ILE73C, LEU69A, LEU69C, LEU76A, LEU76C, LYS115A, LYS115C, LYS77A, LYS77C, LYS99A, LYS99C, MET120A, MET120C, PHE118A, PHE118C, SER71A, SER71C, SER72A, SER72C, SER78A, SER78C, THR104A, THR104C, THR106A, THR106C, THR117A, THR117C, THR119A, THR119C, THR98A, THR98C, TYR75A, TYR75C, VAL100A, VAL100C, VAL101A, VAL101C, VAL103A, VAL103C, VAL113A, VAL113C, VAL92A, VAL92C
• A-D: ARG96A, ARG96D, GLN70A, GLN70D, HIS93A, HIS93D, ILE73D, LEU69A, LEU69D, LYS99A, LYS99D, MET120A, MET120D, PHE118A, PHE118D, PHE121A, PHE121D, SER71A, SER71D, SER72A, SER72D, THR117A, THR117D, THR119A, THR119D, THR97A, THR97D, THR98A, THR98D, VAL100A, VAL100D, VAL122A, VAL122D
• B-C: ARG96B, ARG96C, GLN70B, GLN70C, HIS93B, HIS93C, ILE73C, LEU69B, LEU69C, LYS99B, LYS99C, MET120B, MET120C, PHE118B, PHE118C, PHE121B, PHE121C, SER71B, SER71C, SER72B, SER72C, THR117B, THR117C, THR119B, THR119C, THR97B, THR97C, THR98B, THR98C, VAL100B, VAL100C, VAL122B, VAL122C
• B-D: ALA114B, ALA114D, ALA116B, ALA116D, ARG90B, ARG90D, ASN74B, ASN74D, ASP102B, ASP102D, ASP94B, ASP94D, CYS91B, CYS91D, GLN70B, GLN70D, GLU112B, GLU112D, GLY95B, GLY95D, HIS93B, HIS93D, ILE73B, ILE73D, LEU69B, LEU69D, LEU76B, LEU76D, LYS115B, LYS115D, LYS77B, LYS77D, LYS99B, LYS99D, MET120B, MET120D, PHE118B, PHE118D, SER71B, SER71D, SER72B, SER72D, SER78B, SER78D, THR104B, THR104D, THR117B, THR117D, THR119B, THR119D, THR98B, THR98D, TYR75B, TYR75D, VAL100B, VAL100D, VAL101B, VAL101D, VAL103B, VAL103D, VAL113B, VAL92B, VAL92D
• C-D: ALA114C, ALA116C, ALA116D, ALA42C, ALA42D, ALA66C, ALA66D, ARG10C, ARG10D, ARG126C, ARG126D, ASN37C, ASN37D, ASN74C, ASN74D, ASP33C, ASP33D, ASP52C, ASP52D, ASP65C, ASP65D, GLN53C, GLN53D, GLN70C, GLN70D, GLU13C, GLU13D, GLU8C, GLU8D, GLY40C, GLY40D, GLY44C, GLY44D, GLY45C, GLY45D, GLY56C, GLY56D, HIS43C, HIS43D, HIS7C, HIS7D, ILE47C, ILE47D, ILE60C, ILE60D, ILE73C, ILE73D, ILE9C, ILE9D, LEU36C, LEU36D, LEU50C, LEU50D, LEU57C, LEU57D, LEU69C, LEU69D, LEU6C, LEU6D, LEU76C, LEU76D, LEU81C, LEU81D, LYS115C, LYS115D, LYS34C, LYS34D, MET120C, MET120D, PHE118C, PHE118D, PHE121C, PHE121D, PHE12C, PHE12D, PHE41C, PHE41D, PHE48C, PHE48D, PHE64C, PHE64D, SER35C, SER35D, SER59C, SER59D, SER71C, SER71D, SER72C, SER72D, SER78C, SER78D, THR117C, THR117D, THR119C, THR119D, THR123C, THR123D, THR49C, THR49D, THR68C, THR68D, TYR38C, TYR38D, TYR39C, TYR39D, TYR46C, TYR46D, TYR75C, TYR75D, VAL11C, VAL11D, VAL32C, VAL32D, VAL67C, VAL67D