1OT5

the 2.4 angstrom crystal sructure of kex2 in complex with a peptidyl- boronic acid inhibitor

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 36
  • Norm. En. per Res.: -2.8581
• 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	-18.5785	15.9835	-97.8473	-100.4423	100	5	1	5517	2	59	53
A-C	-22.1108	-25.7654	-55.0144	-102.8906	36	1	1	2110	2	13	5
B-C	0.0	-5.4201	-2.4907	-7.9108	6	0	0	190	0	2	3
B-D	-25.5599	-24.4813	-52.2993	-102.3405	36	1	1	2155	1	11	5

Interface residues

• A-B: ALA276A, ALA425B, ALA433B, ALA530B, ARG140A, ARG207A, ARG216A, ARG280A, ARG318A, ARG376A, ARG430B, ARG441A, ARG504B, ARG542A, ASN314A, ASN379A, ASN424B, ASN563B, ASP210A, ASP211A, ASP249A, ASP278A, ASP340A, ASP372A, ASP426B, ASP428B, ASP431B, ASP567B, CYS377A, GLN498B, GLU366A, GLU422B, GLU483B, GLU484B, GLU487B, GLU494B, GLU562B, GLY248A, GLY315A, GLY316A, GLY319A, GLY363A, GLY365A, GLY382A, GLY383A, GLY427B, GLY435B, GLY531B, GLY561B, GLY564B, GLY566B, HIS213A, HIS281A, HIS341A, HIS345A, HIS369A, HIS381A, ILE368A, ILE490B, ILE492B, ILE527B, ILE532B, ILE533B, ILE570B, LEU208A, LEU246A, LEU416B, LEU497B, LYS342A, LYS423B, LYS437B, LYS503B, LYS569B, LYS571B, LYS573B, MET434B, PRO346A, PRO347A, PRO529B, PRO541A, SER209A, SER247A, SER362A, SER364A, SER378A, SER380A, SER488B, SER493B, SER528B, THR317A, THR482B, THR485B, THR491B, TRP429B, TRP568B, TYR212A, TYR348A, TYR367A, VAL489B, VAL565B
• A-C: ALA276A, ALA2C, ALA311A, ARG216A, ARG244A, ASN198A, ASN314A, ASP175A, ASP176A, ASP210A, ASP211A, ASP277A, CYS271A, GLN283A, GLY177A, GLY214A, GLY248A, GLY274A, GLY313A, GLY382A, GLY383A, HIS213A, HIS381A, ILE245A, LEU208A, LEU246A, LYS3C, PRO275A, SER209A, SER247A, SER272A, SER385A, THR384A, TRP273A, TYR212A, VAL174A
• B-C: ALA2C, ARG430B, ASP431B, LYS3C, LYS437B, TRP429B
• B-D: ALA276B, ALA2D, ALA311B, ARG244B, ASN198B, ASN314B, ASP175B, ASP176B, ASP210B, ASP211B, ASP277B, ASP278B, CYS217B, CYS271B, GLN283B, GLY177B, GLY214B, GLY248B, GLY274B, GLY313B, GLY383B, HIS213B, HIS381B, ILE245B, LEU208B, LEU246B, LYS3D, PRO275B, SER209B, SER247B, SER272B, SER385B, THR384B, TRP273B, TYR212B, VAL174B