1XX1

structural basis for ion-coordination and the catalytic mechanism of sphingomyelinases d

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 119
  • Norm. En. per Res.: -3.0885
• Hub Node: B(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	-67.0244	0.0	-283.264	-350.2884	117	27	9	11999	0	11	15
B-C	0.0	0.0	-42.9026	-42.9026	42	2	1	1796	0	12	10
B-D	0.0	0.0	-8.338	-8.338	11	1	0	391	0	1	0
C-D	-49.8681	-7.8489	-309.81	-367.527	119	28	8	12382	0	12	12

Interface residues

• A-B: ARG55A, ARG55B, ARG59A, ARG59B, ASN15A, ASN15B, ASN200A, ASN200B, ASN99A, ASN99B, ASP100A, ASP100B, ASP135A, ASP135B, ASP206A, ASP206B, ASP52A, ASP52B, ASP56A, ASP56B, CYS51A, CYS51B, CYS57A, CYS57B, GLN101A, GLN101B, GLU61A, GLU61B, GLY167B, GLY197A, GLY197B, GLY39A, GLY39B, GLY48A, GLY48B, GLY54A, GLY95A, GLY95B, HIS12A, HIS12B, HIS138A, HIS138B, HIS47A, HIS47B, ILE58A, ILE58B, LEU170A, LEU170B, LEU173A, LEU173B, LEU198A, LEU198B, LEU97A, LEU97B, LYS38A, LYS38B, LYS93A, LYS93B, MET13A, MET13B, PHE201A, PHE201B, PHE37A, PHE37B, PHE53A, PHE53B, PRO134A, PRO134B, PRO168A, PRO168B, PRO171A, PRO171B, PRO203A, PRO203B, PRO50A, PRO50B, SER172A, SER172B, SER202A, SER202B, SER231A, SER231B, SER40A, SER40B, SER96A, SER96B, SER98A, SER98B, THR199A, THR199B, THR36A, THR36B, THR43A, THR43B, THR45A, THR45B, THR49A, THR49B, THR94A, THR94B, TRP230A, TRP230B, TRP60A, TRP60B, TYR169A, TYR169B, TYR44A, TYR44B, TYR46A, TYR46B, TYR62A, TYR62B, VAL102A, VAL102B, VAL35A, VAL41A, VAL41B
• B-C: ALA18C, ALA1B, ALA79C, ARG126B, ARG271B, ARG4B, ARG71C, ASN116C, ASN119C, ASN120C, ASN122C, ASN267B, ASN285B, ASN3B, ASN64C, ASP268B, ASP276B, ASP2B, ASP83B, GLN115C, GLU61C, GLU72C, LEU272B, LYS262B, LYS269B, LYS38C, LYS68C, LYS80C, PHE63C, PHE66C, PRO42C, THR274B, THR43C, TRP60C, TYR270B, TYR275B, TYR44C, TYR62C, TYR81B, VAL17C, VAL41C, VAL65C
• B-D: ALA1B, ARG4B, ASN285B, ASN3B, ASN99D, ASP268B, ASP2B, LEU170D, LYS269B, PRO171D, SER172D
• C-D: ARG55C, ARG59C, ARG59D, ASN15C, ASN15D, ASN200C, ASN200D, ASN99C, ASN99D, ASP100C, ASP100D, ASP135C, ASP135D, ASP206C, ASP206D, ASP52C, ASP52D, ASP56C, ASP56D, CYS51C, CYS51D, CYS57C, CYS57D, GLN101C, GLN101D, GLN19C, GLU61C, GLU61D, GLY137C, GLY137D, GLY167D, GLY197C, GLY197D, GLY39C, GLY39D, GLY48C, GLY48D, GLY54C, GLY54D, GLY95C, GLY95D, HIS12C, HIS12D, HIS138C, HIS138D, HIS47C, HIS47D, ILE58C, ILE58D, LEU170C, LEU170D, LEU173C, LEU173D, LEU198C, LEU198D, LEU97C, LEU97D, LYS38C, LYS38D, LYS93C, LYS93D, MET13C, MET13D, PHE201C, PHE201D, PHE37C, PHE37D, PHE53C, PHE53D, PRO134D, PRO168C, PRO168D, PRO171C, PRO171D, PRO203C, PRO203D, PRO50C, PRO50D, SER172C, SER172D, SER202C, SER202D, SER231C, SER231D, SER40C, SER40D, SER96C, SER96D, SER98C, SER98D, THR199C, THR199D, THR36C, THR36D, THR43C, THR43D, THR45C, THR45D, THR49C, THR49D, THR94C, THR94D, TRP230C, TRP230D, TRP60C, TRP60D, TYR169C, TYR169D, TYR44C, TYR44D, TYR46C, TYR46D, TYR62C, TYR62D, VAL102C, VAL102D, VAL35D, VAL41C, VAL41D