8ATC

complex of n-phosphonacetyl-l-aspartate with aspartate carbamoyltransferase. x-ray refinement, analysis of conformational changes and catalytic and allosteric mechanisms

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 71
  • Norm. En. per Res.: -4.3272
• 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	-55.0932	-36.1216	-198.963	-290.1778	77	13	4	8186	4	39	30
B-D	-80.6957	-41.3852	-185.151	-307.2318	71	15	3	8058	3	18	14
C-D	-73.5653	-51.3149	-214.635	-339.5151	82	19	4	8817	9	40	32

Interface residues

• A-B: ALA111A, ALA112A, ALA115A, ALA118B, ALA135B, ALA89A, ARG113A, ARG128B, ARG130B, ARG167A, ARG234A, ASN111B, ASN113B, ASN126A, ASN132A, ASN13A, ASP129A, ASP14A, ASP200A, ASP203A, ASP90A, CYS109B, CYS114B, CYS138B, CYS141B, GLN108A, GLN133A, GLN174A, GLU109A, GLU117A, GLU119B, GLU142B, GLU144B, GLU196A, GLU204A, GLU233A, GLU50A, GLU86A, GLY110A, GLY130A, HIS106A, HIS117B, HIS170A, ILE10A, ILE115B, ILE12A, ILE198A, ILE92A, LEU114A, LEU199A, LEU81A, LEU88A, LYS137B, LYS139B, LYS143B, LYS164A, MET104A, MET201A, PHE118A, PHE145B, PRO107A, PRO120B, PRO135A, PRO195A, SER112B, SER116B, SER11A, SER122B, SER124B, SER131A, THR116A, THR87A, THR91A, TYR140B, TYR165A, TYR197A, VAL121B
• B-D: ALA23B, ALA23D, ARG41B, ARG41D, ARG55B, ARG55D, ASN47B, ASN47D, ASP39B, ASP39D, ASP57B, ASP57D, GLN24B, GLN24D, GLN40B, GLN40D, GLU10B, GLU10D, GLU37B, GLU37D, GLU62B, GLU62D, GLY26B, GLY26D, GLY45B, GLY45D, GLY8B, GLY8D, ILE42B, ILE42D, ILE44B, ILE44D, ILE59B, ILE59D, ILE61B, ILE61D, LEU29B, LEU29D, LEU30B, LEU30D, LEU32B, LEU32D, LEU35B, LEU35D, LEU46B, LEU46D, LEU48B, LEU48D, LEU58B, LEU58D, LYS28B, LYS28D, LYS34B, LYS34D, LYS56B, LYS60B, LYS60D, PHE27B, PHE27D, PRO49B, PRO49D, SER31B, SER31D, THR36B, THR36D, THR38B, THR38D, THR43B, THR43D, VAL9B, VAL9D
• C-D: ALA111C, ALA112C, ALA115C, ALA118D, ALA135D, ALA89C, ARG113C, ARG128D, ARG130D, ARG167C, ARG234C, ASN111D, ASN113D, ASN126C, ASN132C, ASN13C, ASP129C, ASP14C, ASP200C, ASP203C, ASP90C, CYS109D, CYS114D, CYS138D, CYS141D, GLN108C, GLN133C, GLN174C, GLU109C, GLU117C, GLU119D, GLU142D, GLU144D, GLU196C, GLU204C, GLU233C, GLU50C, GLU86C, GLY110C, GLY130C, GLY166C, HIS106C, HIS117D, HIS170C, ILE10C, ILE115D, ILE12C, ILE198C, ILE92C, LEU114C, LEU136D, LEU163C, LEU199C, LEU202C, LEU81C, LEU88C, LYS129D, LYS137D, LYS139D, LYS143D, LYS164C, MET104C, MET201C, PHE118C, PHE145D, PRO107C, PRO120D, PRO135C, PRO195C, SER112D, SER116D, SER11C, SER122D, SER124D, SER131C, THR116C, THR87C, THR91C, TYR140D, TYR165C, TYR197C, VAL121D