3KZ9

crystal structure of the master transcriptional regulator, smcr, in vibrio vulnificus provides insight into its dna recognition mechanism

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 23
  • Norm. En. per Res.: -4.2611
• Hub Node: A(2)

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	-50.7803	-2.2797	353.706	300.6461	133	18	6	13095	3	39	41
A-C	0.0	0.0	-0.0184	-0.0184	5	0	0	13	0	5	0
B-C	-21.934	-29.4012	-46.6695	-98.0047	23	7	0	1717	2	5	5
C-D	-50.4422	28.1861	379.235	356.9789	135	14	7	12923	0	35	38

Interface residues

• A-B: ALA0B, ALA119A, ALA119B, ALA163A, ALA163B, ALA177A, ALA177B, ALA30A, ALA30B, ARG122A, ARG122B, ARG179A, ARG179B, ARG31A, ARG31B, ARG32A, ARG32B, ARG36A, ARG36B, ARG60A, ASN133A, ASN158A, ASN158B, ASN164A, ASN164B, ASN178A, ASN178B, ASP123A, ASP123B, ASP161A, ASP161B, ASP195A, ASP195B, CYS154A, CYS154B, CYS170A, CYS170B, CYS198A, CYS198B, GLN137B, GLN156A, GLN156B, GLN176A, GLN176B, GLU116A, GLU116B, GLU124A, GLU124B, GLU160A, GLU160B, GLU185A, GLY168A, GLY168B, GLY33A, GLY33B, GLY35A, HIS157A, HIS157B, HIS167A, HIS167B, ILE169A, ILE169B, ILE199A, ILE199B, ILE34A, ILE34B, LEU162A, LEU162B, LEU165A, LEU165B, LEU173A, LEU173B, LEU189A, LEU189B, LEU194A, LEU194B, LEU197A, LEU197B, LYS112A, LYS112B, LYS188A, LYS188B, LYS90A, LYS90B, PHE115A, PHE115B, PHE129A, PHE129B, PHE166A, PHE166B, PHE174A, PHE174B, PHE29B, PRO127A, PRO127B, SER118A, SER118B, SER120A, SER120B, SER172A, SER172B, SER191A, SER191B, SER192A, SER192B, THR121A, THR121B, THR180A, THR180B, TRP117A, TRP117B, TRP126A, TRP126B, TYR171A, TYR171B, TYR193A, TYR193B, TYR200A, TYR200B, VAL104A, VAL104B, VAL113B, VAL125A, VAL125B, VAL130A, VAL130B, VAL153B, VAL175A, VAL175B, VAL190A, VAL190B, VAL28A, VAL28B
• A-C: ASN158A, ASP161A, GLU160A, PRO8C, THR10C
• B-C: ALA184B, ALA46C, ALA5C, ARG179B, ARG7C, ARG9C, ASN181B, ASN182B, GLN47C, GLU185B, GLU44C, ILE45C, ILE4C, LEU186B, LEU189B, LYS188B, LYS6C, PRO8C, SER187B, SER192B, THR10C, THR180B, THR183B
• C-D: ALA119C, ALA119D, ALA163C, ALA163D, ALA177C, ALA177D, ALA30C, ALA30D, ARG122C, ARG122D, ARG179C, ARG179D, ARG31C, ARG31D, ARG32C, ARG32D, ARG36C, ARG36D, ARG60C, ASN158C, ASN158D, ASN164C, ASN164D, ASN178C, ASN178D, ASP123C, ASP123D, ASP161C, ASP161D, ASP195C, ASP195D, ASP41C, CYS154C, CYS154D, CYS170D, CYS198C, CYS198D, GLN137C, GLN137D, GLN156C, GLN156D, GLN176C, GLN176D, GLU116C, GLU116D, GLU124C, GLU124D, GLU160C, GLU160D, GLU185C, GLY168C, GLY168D, GLY33C, GLY33D, GLY35C, GLY35D, GLY37C, GLY37D, HIS157C, HIS157D, HIS167C, HIS167D, ILE169C, ILE169D, ILE199C, ILE199D, ILE34C, ILE4C, LEU162C, LEU162D, LEU165C, LEU165D, LEU173C, LEU173D, LEU189C, LEU189D, LEU194C, LEU194D, LEU197C, LEU197D, LYS112C, LYS112D, LYS188C, LYS188D, LYS90C, LYS90D, PHE115C, PHE115D, PHE129C, PHE129D, PHE166C, PHE166D, PHE174C, PHE174D, PHE29C, PHE29D, PRO127C, PRO127D, PRO159D, SER118C, SER118D, SER120C, SER120D, SER172C, SER172D, SER191C, SER191D, SER192C, SER192D, SER3C, THR121C, THR121D, THR180C, THR180D, TRP117C, TRP117D, TRP126C, TRP126D, TYR171C, TYR171D, TYR193C, TYR193D, TYR200C, TYR200D, VAL104C, VAL104D, VAL125C, VAL125D, VAL130C, VAL130D, VAL175C, VAL175D, VAL190C, VAL28C, VAL28D