1O79

structures of human oxidosqualene cyclase inhibitors bound to a homolgous enzyme

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 66
  • Norm. En. per Res.: -1.9396
• 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	-13.4397	-22.7418	-91.8326	-128.0141	66	5	0	4507	3	41	42
A-C	-10.3132	-6.6898	-63.2391	-80.2421	64	4	0	3972	1	40	42
B-C	-10.6349	-11.4626	-82.7152	-104.8126	71	4	0	4448	2	45	40

Interface residues

• A-B: ALA10A, ALA544B, ALA550B, ARG115B, ARG13A, ARG17A, ARG576B, ARG586A, ARG60A, ARG65A, ARG66A, ARG73B, ASN528B, ASP298A, ASP521B, ASP530B, ASP536B, ASP588A, ASP59A, ASP75B, GLN111B, GLN525B, GLN527B, GLN579A, GLN585A, GLU108B, GLU20A, GLU296A, GLU524B, GLU535B, GLU583A, GLU62A, GLU74B, GLY300A, GLY301A, GLY531B, GLY532B, GLY534B, GLY547B, GLY549B, GLY589A, GLY590A, GLY76B, HIS526B, HIS70A, LEU297A, LEU581A, LYS112B, LYS548B, LYS63A, PRO109B, PRO529B, PRO587A, PRO86B, SER24A, SER551B, THR14A, THR584A, TRP522B, TRP533B, TYR21A, TYR299A, TYR545B, TYR580A, VAL523B, VAL582A
• A-C: ALA10C, ALA544A, ALA550A, ARG115A, ARG13C, ARG17C, ARG576A, ARG586C, ARG60C, ARG65C, ARG66C, ARG73A, ASN528A, ASP106A, ASP298C, ASP530A, ASP536A, ASP588C, ASP59C, ASP75A, GLN111A, GLN525A, GLN527A, GLN579C, GLN585C, GLU107A, GLU108A, GLU20C, GLU296C, GLU524A, GLU535A, GLU583C, GLU62C, GLU74A, GLY300C, GLY301C, GLY531A, GLY534A, GLY547A, GLY549A, GLY589C, GLY590C, GLY76A, HIS526A, HIS70C, LEU297C, LEU581C, LYS112A, LYS548A, LYS63C, PRO109A, PRO529A, PRO587C, SER551A, THR14C, THR584C, THR77A, TYR11C, TYR21C, TYR299C, TYR545A, TYR595A, VAL523A, VAL582C
• B-C: ALA10B, ALA544C, ALA546C, ALA550C, ARG115C, ARG13B, ARG17B, ARG538C, ARG576C, ARG586B, ARG65B, ARG66B, ARG73C, ASN528C, ASP106C, ASP16B, ASP298B, ASP530C, ASP536C, ASP588B, ASP59B, ASP75C, GLN111C, GLN525C, GLN527C, GLN579B, GLN585B, GLU107C, GLU108C, GLU20B, GLU296B, GLU524C, GLU535C, GLU583B, GLU62B, GLU74C, GLY300B, GLY301B, GLY531C, GLY532C, GLY534C, GLY547C, GLY549C, GLY589B, GLY590B, GLY76C, HIS526C, HIS70B, LEU297B, LEU581B, LEU69B, LYS112C, LYS548C, LYS63B, PHE116C, PRO109C, PRO529C, PRO587B, PRO86C, SER551C, THR14B, THR584B, THR77C, TRP302B, TRP533C, TYR11B, TYR21B, TYR299B, TYR545C, TYR595C, VAL582B