1O5D

dissecting and designing inhibitor selectivity determinants at the s1 site using an artificial ala190 protease (ala190 upa)

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: H-T
  • Int. Res.: 69
  • Norm. En. per Res.: -4.0145
• Hub Node: L(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
L-H	-29.6779	-54.5222	424.438	340.2379	87	15	4	10789	4	19	18
L-T	-63.307	-38.6288	-196.459	-298.3949	90	15	4	8315	8	29	29
H-T	-53.5618	-37.3675	-186.069	-276.9983	69	7	1	5741	2	14	15

Interface residues

• L-H: ALA200H, ARG110L, ARG113L, ARG126H, ARG129H, ARG204H, ASN48H, ASN93L, ASN95L, ASP104L, ASP116H, ASP123L, CYS102L, CYS112L, CYS114L, CYS122H, CYS127L, CYS135L, CYS22H, CYS27H, CYS91L, CYS98L, GLN100L, GLN239H, GLU116L, GLU125H, GLU129H, GLU132L, GLU142L, GLU26H, GLU94L, GLU99L, GLY136L, GLY205H, GLY25H, GLY96L, GLY97L, HIS115L, HIS117H, HIS202H, ILE138L, ILE140L, ILE235H, ILE47H, ILE90L, LEU114H, LEU121H, LEU123H, LEU129H, LEU137H, LEU141L, LEU209H, LEU46H, LYS137L, LYS24H, MET242H, PHE128H, PHE129H, PRO120H, PRO124H, PRO129L, PRO134L, PRO139L, PRO23H, PRO28H, SER103L, SER126L, SER129H, THR115H, THR127H, THR129H, THR201H, THR206H, THR49H, TRP207H, TRP29H, TYR101L, TYR118L, TYR133L, TYR203H, TYR208H, VAL113H, VAL118H, VAL119H, VAL125L, VAL131L, VAL92L
• L-T: ALA75L, ARG131T, ARG135T, ARG79L, ASN107T, ASN138T, ASN18T, ASN80L, ASN93L, ASN95L, ASP129T, ASP204T, ASP44T, ASP54T, ASP58T, ASP61T, ASP63L, ASP87L, CYS49T, CYS55L, CYS57T, CYS61L, CYS70L, CYS72L, CYS81L, CYS91L, GLN37T, GLN64L, GLN88L, GLU130T, GLU24T, GLU56T, GLU62T, GLU77L, GLU82L, GLU84T, GLU94L, GLY109T, GLY59L, GLY78L, ILE22T, ILE69L, ILE90L, LEU108T, LEU133T, LEU141T, LEU143T, LEU23T, LEU59T, LEU65L, LEU73L, LEU89L, LYS15T, LYS20T, LYS46T, LYS48T, LYS62L, LYS65T, LYS85L, PHE140T, PHE19T, PHE50T, PHE71L, PHE76L, PRO74L, SER142T, SER16T, SER202T, SER205T, SER47T, SER60L, SER67L, THR132T, THR139T, THR17T, THR203T, THR21T, THR35T, THR52T, THR55T, THR60T, THR83L, TRP45T, TYR51T, TYR68L, TYR78T, VAL134T, VAL64T, VAL83T, VAL92L
• H-T: ALA129H, ALA89T, ALA8T, ARG126H, ARG129H, ARG134H, ARG162H, ARG230H, ARG74T, ASN175H, ASN96T, ASP167H, ASP44T, CYS168H, CYS182H, GLN166H, GLN170H, GLN233H, GLN37T, GLU129H, GLU178H, GLU84T, GLU91T, GLU95T, GLY43T, GLY87T, GLY90T, HIS202H, ILE176H, ILE38T, LEU129H, LEU163H, LEU169H, LEU72T, LEU93T, LYS41T, LYS46T, MET164H, MET180H, PHE129H, PHE135H, PHE181H, PHE76T, PRO161H, PRO92T, SER232H, SER39T, SER42T, SER47T, SER88T, THR127H, THR129H, THR165H, THR177H, THR201H, THR40T, THR70T, THR86T, TRP45T, TYR179H, TYR184H, TYR203H, TYR51T, TYR71T, TYR78T, TYR94T, VAL129H, VAL75T, VAL83T