3QS0

crystal structure of the complex of peptidoglycan recognition protein (pgrp-s) with a bound n-acetylglucosamine in the diffusion channel at 2.5 a resolution

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 86
  • Norm. En. per Res.: -3.444
• Hub Node: A(3)

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	-7.45	-107.3323	-181.402	-296.1843	86	11	0	7777	7	18	25
A-C	-7.7332	-28.408	-65.0459	-101.1871	39	2	0	2732	1	18	19
A-D	-6.3812	0.0	-7.1845	-13.5657	16	0	0	532	0	0	1
B-D	0.0	-9.6623	-10.8303	-20.4926	19	1	0	567	0	11	4
C-D	0.0	0.0	-124.375	-124.375	79	2	4	5100	0	4	6

Interface residues

• A-B: ALA120A, ALA120B, ALA123A, ALA123B, ALA124A, ALA124B, ALA129A, ALA129B, ALA133A, ALA133B, ALA47A, ALA47B, ALA50A, ALA50B, ALA5A, ALA5B, ARG119A, ARG119B, ARG122A, ARG122B, ARG12A, ASN126A, ASN126B, ASP2B, ASP44A, ASP44B, ASP78A, ASP78B, CYS130A, CYS130B, CYS43B, CYS6A, CYS6B, GLN125A, GLN125B, GLU14A, GLU14B, GLU1B, GLU77A, GLU77B, GLY76B, GLY79A, GLY79B, GLY7A, GLY7B, HIS168A, ILE9A, ILE9B, LEU121A, LEU121B, LEU127A, LEU127B, LEU128A, LEU80A, LEU80B, PRO117A, PRO117B, PRO118A, PRO118B, PRO11A, PRO11B, PRO3A, PRO3B, PRO46A, PRO46B, PRO4A, PRO4B, SER167A, SER48A, SER48B, SER8A, SER8B, THR165A, THR45A, THR45B, TRP15A, TRP15B, TRP166A, TYR141A, TYR82A, TYR82B, VAL10A, VAL10B, VAL132B, VAL81A, VAL81B
• A-C: ALA171A, ALA19C, ARG138A, ARG170A, ARG23C, ARG25C, ARG31A, ARG62C, ARG85C, ASN140A, ASN63C, ASP148A, ASP68C, CYS22C, CYS67C, GLU142A, GLU21C, GLU24C, GLY65C, HIS60C, ILE101A, LEU64C, LYS144A, LYS90C, PRO100A, PRO29A, PRO96A, PRO96C, SER102A, SER139A, SER20C, THR27A, THR97A, TRP66C, TRP98A, TYR32A, VAL149A, VAL30A, VAL61C
• A-D: ARG170A, ASN140A, GLU142A, GLY95D, HIS168A, ILE101D, LYS144D, PRO100D, PRO96D, SER139A, SER167A, THR27D, THR97D, TRP98D, TYR141A, TYR32D
• B-D: ALA133B, ARG138D, ARG25D, ARG28B, ARG28D, ARG31D, ASN140D, ASP2B, GLU1B, GLY135B, ILE101D, LEU134B, LEU26D, PRO100D, PRO29D, PRO3B, SER139D, THR27D, VAL132B
• C-D: ALA171C, ALA171D, ALA39C, ALA39D, ALA92C, ALA92D, ALA94C, ALA94D, ARG147C, ARG147D, ASN110C, ASN110D, ASN113C, ASN113D, ASN63C, ASN63D, ASN99C, ASN99D, ASP148C, ASP148D, GLN150C, GLN150D, GLY109D, GLY145C, GLY145D, GLY40C, GLY40D, GLY65C, GLY65D, GLY70C, GLY70D, GLY95C, GLY95D, HIS146C, HIS146D, HIS37C, HIS37D, HIS60C, HIS60D, HIS93C, HIS93D, LEU153C, LEU153D, LEU64C, LEU64D, LYS144C, LYS90C, LYS90D, MET112C, MET112D, PRO151C, PRO151D, PRO96C, PRO96D, SER154C, SER154D, SER36D, SER41C, SER41D, THR152C, THR152D, THR38C, THR38D, THR97C, THR97D, TRP66C, TRP66D, TRP98C, TRP98D, TYR59C, TYR59D, TYR71C, TYR71D, VAL149C, VAL149D, VAL56C, VAL56D, VAL69C, VAL69D