3NS2

high-resolution structure of pyrabactin-bound pyl2

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 78
  • Norm. En. per Res.: -3.8636
• 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	-28.617	-43.5322	-229.208	-301.3572	78	6	3	8969	4	19	24
A-C	-36.4195	-23.2106	-143.191	-202.8211	61	5	3	5662	1	16	13
B-C	0.0	6.6926	-0.0151	6.6775	3	0	0	4	0	7	10

Interface residues

• A-B: ALA93A, ALA93B, ARG120A, ARG120B, ARG69A, ARG69B, ASN157A, ASN157B, ASN173A, ASN173B, ASP161A, ASP161B, ASP167A, ASP167B, GLN175A, GLN175B, GLU155A, GLU155B, GLU160A, GLU160B, GLY156A, GLY156B, GLY90A, GLY90B, HIS65A, HIS65B, ILE88A, ILE88B, LEU121A, LEU121B, LEU172A, LEU172B, LEU91A, LEU91B, LYS163A, LYS163B, LYS171A, LYS171B, LYS176A, LYS176B, LYS64A, LYS64B, LYS68A, LYS68B, MET164A, MET164B, PHE165A, PHE165B, PHE66A, PHE66B, PRO154A, PRO154B, PRO92A, PRO92B, SER89A, SER89B, SER94A, SER94B, THR158A, THR158B, THR162A, THR162B, THR168A, THR168B, THR86A, THR86B, VAL166A, VAL166B, VAL169A, VAL169B, VAL170A, VAL170B, VAL179A, VAL179B, VAL67A, VAL67B, VAL87A, VAL87B
• A-C: ALA180A, ALA181A, ALA184A, ALA45A, ALA47A, ARG108A, ARG113C, ARG62A, ARG71C, ARG83C, ARG99C, ASN123C, ASN135A, ASP188A, ASP76C, ASP78C, GLU101C, GLU132A, GLU29C, GLU84C, GLU98C, GLY116C, GLY139A, GLY178A, GLY75C, GLY77C, GLY80C, HIS187A, HIS44A, ILE43A, ILE73C, LEU100C, LEU134A, LEU177A, LEU53A, LEU72C, LYS125C, LYS140A, MET186A, PHE102C, PRO185A, PRO46A, PRO52A, SER111C, SER138A, SER183A, SER48A, SER74C, SER81C, THR182A, THR97C, TYR142A, VAL103C, VAL114C, VAL115C, VAL141A, VAL179A, VAL49A, VAL50A, VAL79C, VAL82C
• B-C: ASP106C, ASP12B, THR11B