3R2J

crystal structure of pnc1 from l. infantum in complex with nicotinate

• Total interactions analyzed: 6
• Total true interactions: 2
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 100
  • Norm. En. per Res.: -3.1564
• Hub Node: A(1)

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	-66.0157	0.0	-232.873	-298.8887	100	16	7	10239	0	10	14
C-D	-68.1597	0.0	-247.482	-315.6417	100	14	7	10331	0	8	14

Interface residues

• A-B: ALA100A, ALA104A, ALA113A, ALA113B, ALA140A, ALA140B, ALA70A, ALA70B, ARG110A, ARG110B, ARG116A, ARG116B, ARG66A, ARG66B, ASN112A, ASN112B, ASP132B, GLN101A, GLN101B, GLN109A, GLN109B, GLN68A, GLN68B, GLN72A, GLN72B, GLN95A, GLN95B, GLU131A, GLU131B, GLU77A, GLU77B, GLY134A, GLY134B, GLY138A, GLY138B, GLY141A, GLY141B, GLY147A, GLY147B, GLY96A, GLY96B, HIS107A, HIS107B, HIS144A, HIS144B, HIS75A, HIS75B, ILE111A, ILE111B, ILE115A, ILE115B, ILE146A, ILE146B, LEU102A, LEU102B, LEU106A, LEU106B, LEU139A, LEU139B, LEU142A, LEU142B, LEU143A, LEU143B, LYS117A, LYS117B, PHE129A, PHE129B, PRO76A, PRO76B, SER136A, SER136B, SER145A, SER145B, SER23A, SER97A, SER97B, THR108A, THR108B, THR120A, THR120B, THR137A, THR137B, THR24A, THR24B, TRP74A, TRP74B, TYR67A, TYR67B, VAL114A, VAL114B, VAL119A, VAL119B, VAL130A, VAL130B, VAL135A, VAL135B, VAL69A, VAL69B, VAL94A, VAL94B
• C-D: ALA113C, ALA113D, ALA128C, ALA140C, ALA140D, ALA70C, ALA70D, ARG110C, ARG110D, ARG116C, ARG116D, ARG66C, ARG66D, ASN112C, ASN112D, ASN133C, ASN133D, GLN101C, GLN101D, GLN109C, GLN109D, GLN68C, GLN68D, GLN72C, GLN72D, GLN95C, GLN95D, GLU131C, GLU131D, GLU77C, GLU77D, GLY118D, GLY134C, GLY134D, GLY138C, GLY138D, GLY141C, GLY141D, GLY147C, GLY147D, GLY96C, GLY96D, HIS107C, HIS107D, HIS144C, HIS144D, HIS75C, HIS75D, ILE111C, ILE111D, ILE115C, ILE115D, ILE146C, ILE146D, LEU102C, LEU102D, LEU106C, LEU106D, LEU139C, LEU139D, LEU142C, LEU142D, LEU143C, LEU143D, LYS117C, LYS117D, PHE129C, PHE129D, PRO76C, PRO76D, SER136C, SER136D, SER145C, SER145D, SER23C, SER97C, SER97D, THR108C, THR108D, THR120C, THR120D, THR137C, THR137D, THR24C, TRP74C, TRP74D, TYR67C, TYR67D, VAL114C, VAL114D, VAL119C, VAL119D, VAL130C, VAL130D, VAL135C, VAL135D, VAL69C, VAL69D, VAL94C, VAL94D