3NJO

x-ray crystal structure of the pyr1-pyrabactin a complex

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 90
  • Norm. En. per Res.: -3.2237
• 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	-21.7152	-8.2538	-142.532	-172.501	63	9	4	6465	1	13	17
A-C	-46.9818	-31.3131	-211.842	-290.1369	90	7	4	9479	1	20	23
B-C	0.0	0.0	-0.0327	-0.0327	4	0	0	16	0	2	1

Interface residues

• A-B: ALA160A, ALA160B, ALA89A, ALA89B, ARG116A, ARG116B, ARG157A, ARG157B, ASN167A, ASN167B, ASN90A, ASN90B, ASP154B, ASP155A, ASP155B, ASP161A, GLN169A, GLN169B, GLN56B, GLU153B, GLY86A, GLY86B, HIS115A, HIS60A, HIS60B, ILE62B, ILE82A, ILE82B, ILE84A, ILE84B, LEU117A, LEU166A, LEU166B, LEU87A, LEU87B, LYS165A, LYS165B, LYS170A, LYS170B, LYS63A, LYS63B, MET158A, MET158B, PHE159A, PHE159B, PHE61A, PHE61B, SER152B, SER64B, SER85A, SER85B, SER88A, SER88B, THR156A, THR156B, THR162A, THR162B, THR173A, THR173B, VAL163A, VAL163B, VAL83A, VAL83B
• A-C: ALA18A, ALA18C, ALA35A, ALA35C, ARG10A, ARG10C, ARG157A, ARG157C, ASN119A, ASN15A, ASN15C, ASP146A, ASP155A, ASP155C, ASP161A, ASP161C, ASP26A, ASP26C, CYS30A, CYS30C, GLN24A, GLN24C, GLN36A, GLN36C, GLU141A, GLU141C, GLU19A, GLU19C, GLU4C, GLU9A, GLU9C, GLY28A, GLY28C, HIS21A, HIS21C, HIS34A, HIS34C, ILE17A, ILE17C, LEU13A, LEU13C, LEU140A, LEU140C, LEU25A, LEU25C, LEU33A, LEU33C, LEU5C, LYS14A, LYS14C, LYS165A, LYS165C, MET147A, MET147C, MET158A, MET158C, PHE159A, PHE20A, PHE20C, PRO148A, PRO27A, PRO27C, SER142A, SER142C, SER16A, SER16C, SER29A, SER29C, SER31A, SER31C, SER32A, SER32C, THR156A, THR156C, THR22A, THR22C, THR6A, THR6C, TYR143A, TYR143C, TYR23A, TYR23C, VAL138A, VAL138C, VAL139A, VAL139C, VAL144A, VAL144C, VAL145A, VAL145C
• B-C: ARG157C, ILE84B, LYS63B, MET158C