2ID4

the 1.9 a structure of kex2 in complex with an ac-r-e-r-k-chloromethyl ketone inhibitor.

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 53
  • Norm. En. per Res.: -4.9147
• 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	-33.7214	-0.7823	-117.222	-151.7258	108	5	1	5958	2	60	54
A-C	-36.2155	-108.061	-116.201	-260.4774	53	3	0	4332	6	27	20
B-C	0.0	-10.9385	-5.8464	-16.7848	11	0	0	363	1	7	8
B-D	-37.452	-83.8689	-111.6	-232.9209	51	4	0	4245	3	27	19

Interface residues

• A-B: ALA276A, ALA425B, ALA433B, ALA530B, ARG140A, ARG207A, ARG216A, ARG280A, ARG318A, ARG376A, ARG430B, ARG504B, ARG542A, ASN314A, ASN374A, ASN379A, ASN424B, ASN563B, ASP176A, ASP210A, ASP211A, ASP249A, ASP277A, ASP278A, ASP320A, ASP340A, ASP372A, ASP426B, ASP428B, ASP431B, ASP567B, CYS377A, GLN498B, GLU366A, GLU422B, GLU460B, GLU483B, GLU484B, GLU487B, GLU494B, GLU562B, GLY248A, GLY315A, GLY316A, GLY319A, GLY363A, GLY365A, GLY382A, GLY383A, GLY427B, GLY435B, GLY531B, GLY561B, GLY564B, GLY566B, HIS213A, HIS281A, HIS341A, HIS369A, HIS381A, HIS440B, ILE368A, ILE373A, ILE490B, ILE492B, ILE505B, ILE527B, ILE532B, ILE533B, ILE570B, LEU208A, LEU246A, LEU497B, LYS342A, LYS423B, LYS437B, LYS495B, LYS503B, LYS569B, LYS571B, LYS573B, PRO346A, PRO347A, PRO529B, PRO541A, SER209A, SER247A, SER362A, SER364A, SER378A, SER380A, SER432B, SER439B, SER488B, SER493B, SER528B, THR317A, THR482B, THR485B, THR491B, TRP429B, TRP568B, TYR212A, TYR348A, TYR367A, VAL489B, VAL544A, VAL565B
• A-C: ALA256A, ALA276A, ALA311A, ARG207A, ARG216A, ARG244A, ARG2C, ARG4C, ASN198A, ASN314A, ASP175A, ASP176A, ASP210A, ASP211A, ASP249A, ASP254A, ASP277A, GLN283A, GLU253A, GLU255A, GLU3C, GLY177A, GLY214A, GLY248A, GLY274A, GLY313A, GLY383A, HIS213A, HIS281A, HIS381A, ILE245A, ILE250A, LEU208A, LEU246A, LEU259A, PHE310A, PRO275A, PRO285A, SER209A, SER247A, SER258A, SER272A, SER286A, SER385A, THR215A, THR251A, THR252A, THR384A, TRP273A, TYR212A, TYR327A, VAL174A, VAL289A
• B-C: ALA530B, ARG2C, ARG430B, ARG4C, ASP431B, GLU3C, GLY435B, LYS436B, LYS437B, SER432B, TRP429B
• B-D: ALA256B, ALA276B, ALA311B, ARG207B, ARG244B, ARG2D, ARG318B, ARG4D, ASN198B, ASN314B, ASP175B, ASP176B, ASP210B, ASP211B, ASP249B, ASP254B, ASP277B, ASP278B, GLN283B, GLU253B, GLU255B, GLU3D, GLY177B, GLY214B, GLY248B, GLY274B, GLY313B, HIS213B, HIS281B, HIS381B, ILE245B, ILE250B, LEU208B, LEU246B, LEU259B, PHE310B, PRO275B, PRO285B, SER209B, SER247B, SER258B, SER272B, SER286B, SER385B, THR251B, THR252B, TRP273B, TYR212B, TYR327B, VAL174B, VAL289B