3QV4

crystal structure of the complex of peptidoglycan recognition protein (pgrp-s) with dipeptide l-ala d-glu at 2.7 a resolution

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 86
  • Norm. En. per Res.: -3.5835
• 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	-27.1155	-113.0985	-167.968	-308.182	86	11	4	7715	7	17	25
A-C	-8.6741	-12.726	-66.0971	-87.4972	36	3	0	2764	1	18	18
A-D	0.0	0.0	-7.0464	-7.0464	16	0	0	526	0	0	1
B-D	0.0	0.0	-6.5827	-6.5827	19	0	0	543	0	10	2
C-D	-3.7187	0.0	-126.001	-129.7197	77	3	4	5239	0	4	6

Interface residues

• A-B: ALA120A, ALA120B, ALA123A, ALA123B, ALA124A, ALA124B, ALA129A, ALA129B, ALA133B, ALA47A, ALA47B, ALA50A, ALA50B, ALA5A, ALA5B, ARG119A, ARG119B, ARG122A, ARG122B, ASN126A, ASN126B, ASP2B, ASP44A, ASP44B, ASP78A, ASP78B, CYS130A, CYS130B, CYS43A, CYS6A, CYS6B, GLN125A, GLN125B, GLU14A, GLU14B, GLU77A, GLU77B, GLU83A, GLU83B, GLY131B, GLY76A, GLY76B, GLY79A, GLY79B, GLY7A, GLY7B, HIS168A, HIS168B, ILE9A, ILE9B, LEU121A, LEU121B, LEU127A, LEU127B, LEU128B, LEU80A, LEU80B, PRO117A, PRO117B, PRO118A, PRO118B, PRO11A, PRO11B, PRO3B, PRO46A, PRO46B, PRO4A, PRO4B, SER167A, SER48A, SER48B, SER8A, SER8B, THR45A, THR45B, TRP15A, TRP15B, TRP166A, TYR141B, TYR82A, TYR82B, VAL10A, VAL10B, VAL132B, VAL81A, VAL81B
• A-C: ALA171A, ARG138A, ARG170A, ARG23C, ARG25C, ARG31A, ARG62C, ARG85C, ASN140A, ASN63C, ASP148A, ASP68C, CYS22C, CYS67C, GLU142A, GLU21C, GLU24C, GLY65C, HIS60C, ILE101A, LEU64C, LYS144A, LYS90C, PRO100A, PRO29A, SER102A, SER139A, SER20C, THR27A, THR97A, TRP66C, TRP98A, TYR32A, VAL149A, VAL30A, VAL61C
• A-D: ARG170A, ASN140A, ASN99D, GLU142A, GLY95D, HIS168A, ILE101D, LYS144D, PRO100D, PRO96D, SER139A, SER167A, THR97D, TRP98D, TYR141A, TYR32D
• B-D: ALA133B, ALA5B, ARG138D, ARG25B, ARG28B, ARG28D, ARG31D, ASN140D, ASP2B, GLU1B, GLU1D, GLY135B, ILE101D, LEU134B, LEU26D, PRO29D, PRO3B, SER139D, THR27D
• C-D: ALA171C, ALA171D, ALA39C, ALA39D, ALA92C, ALA92D, ALA94C, ALA94D, ARG147C, ARG147D, ARG85C, ASN110C, ASN110D, ASN63C, ASN63D, ASN99C, ASN99D, ASP148C, ASP148D, GLN150C, GLN150D, GLY145C, GLY145D, GLY40C, GLY40D, GLY65C, GLY65D, GLY70C, GLY70D, GLY95C, GLY95D, HIS146C, HIS146D, HIS37C, HIS37D, HIS60C, HIS60D, HIS93C, HIS93D, LEU153C, LEU153D, LEU64C, LEU64D, LYS90C, LYS90D, MET112C, MET112D, PRO151C, PRO151D, PRO96C, PRO96D, SER154C, SER154D, SER36D, SER41C, SER41D, THR152C, THR152D, THR38C, THR38D, THR97C, THR97D, TRP66C, TRP66D, TRP98C, TRP98D, TYR160C, TYR59C, TYR59D, TYR71C, TYR71D, VAL149C, VAL149D, VAL56C, VAL56D, VAL69C, VAL69D