2XWG

crystal structure of sortase c-1 from actinomyces oris (formerly actinomyces naeslundii)

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 76
  • Norm. En. per Res.: -2.7186
• 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	-29.7779	-4.333	-172.505	-206.6158	76	7	2	7202	0	11	13
A-D	0.0	23.5505	-170.47	-146.9195	83	5	3	6536	0	6	14
B-D	0.0	0.0	-0.0048	-0.0048	5	0	0	6	0	1	3
C-E	0.0	18.6637	-151.339	-132.6753	77	6	3	6083	0	5	13
D-E	-9.6294	6.0123	-103.606	-107.2231	53	3	5	5183	0	5	9

Interface residues

• A-B: ALA210A, ALA210B, ARG157B, ARG176A, ARG275A, ASN215A, ASN215B, ASN217A, ASN217B, ASN272A, ASP129A, ASP174A, ASP214A, ASP214B, ASP223B, ASP286B, CYS266A, GLN135A, GLN218B, GLN232B, GLU133A, GLU180A, GLU237B, GLY172A, GLY183A, GLY206A, GLY222B, GLY270A, HIS164B, HIS204A, HIS274A, ILE158B, ILE160B, ILE163B, LEU132A, LEU167B, LEU178A, LEU207A, LEU234B, LYS220B, LYS221B, LYS235B, MET285B, PHE225B, PRO130A, PRO161B, PRO246A, PRO268A, PRO287B, SER134A, SER162B, SER166B, SER175A, SER208A, SER228B, SER273A, THR173A, THR177A, THR179A, THR202A, THR205A, THR209A, THR211A, THR211B, THR233B, THR267A, TRP131A, TYR226B, TYR236B, TYR269A, VAL159B, VAL165B, VAL224B, VAL227B, VAL271A, VAL283B
• A-D: ALA103D, ALA210A, ALA210D, ARG112A, ARG112D, ARG157A, ARG157D, ARG282A, ARG282D, ASN215A, ASP152D, ASP214A, ASP223A, ASP223D, GLN232A, GLN232D, GLU106A, GLU106D, GLU180A, GLY104D, GLY231A, GLY231D, HIS164A, HIS164D, ILE108A, ILE108D, ILE158A, ILE158D, ILE160A, ILE160D, ILE163A, ILE163D, LEU167A, LEU167D, LEU207A, LEU230A, LEU230D, LEU234A, LEU234D, LYS235A, LYS235D, MET212A, MET285A, MET285D, PHE225A, PHE225D, PRO105A, PRO105D, PRO161A, PRO161D, PRO168A, PRO168D, SER102D, SER162A, SER162D, SER166A, SER166D, SER208A, SER208D, SER228A, SER228D, SER229A, SER229D, THR179A, THR209A, THR209D, THR211A, THR211D, THR233A, THR233D, TYR226A, TYR226D, TYR269A, VAL154A, VAL154D, VAL159A, VAL159D, VAL165A, VAL165D, VAL224A, VAL224D, VAL227A, VAL227D
• B-D: GLU106D, LYS220B, LYS235B, PRO105D, SER102D
• C-E: ALA156C, ALA156E, ALA210C, ALA210E, ARG112C, ARG112E, ARG157C, ARG157E, ARG282C, ARG282E, ASN215C, ASN215E, ASP214C, ASP223C, ASP223E, GLN232C, GLN232E, GLU106E, GLY231C, GLY231E, HIS164C, HIS164E, ILE108C, ILE108E, ILE158C, ILE158E, ILE160C, ILE160E, ILE163C, ILE163E, LEU167C, LEU167E, LEU207C, LEU230C, LEU230E, LEU234C, LEU234E, LYS235C, LYS235E, MET212C, MET285C, MET285E, PHE225C, PHE225E, PRO105E, PRO161C, PRO161E, PRO168C, PRO168E, PRO284E, SER162C, SER162E, SER166C, SER166E, SER208C, SER228C, SER228E, SER229C, SER229E, THR107E, THR209C, THR211C, THR211E, THR233C, THR233E, TYR226C, TYR226E, VAL154C, VAL154E, VAL159C, VAL159E, VAL165C, VAL165E, VAL224C, VAL224E, VAL227C, VAL227E
• D-E: ARG275D, ARG275E, ASN215E, ASN217D, ASN217E, ASN272D, ASN272E, ASP214D, ASP214E, CYS266D, CYS266E, GLN218D, GLN218E, GLU248D, GLY270D, GLY270E, HIS274D, HIS274E, ILE241D, ILE241E, LEU216D, LEU216E, LEU219D, LEU219E, LEU276D, LEU276E, LEU277D, LEU277E, LYS220D, LYS220E, LYS245D, LYS245E, PRO268D, PRO268E, SER273D, SER273E, THR205D, THR205E, THR242D, THR242E, THR265D, THR267D, THR267E, TYR269D, TYR269E, VAL243D, VAL243E, VAL244D, VAL244E, VAL271D, VAL271E, VAL278D, VAL278E