1SIO

structure of kumamolisin-as complexed with a covalently-bound inhibitor, acipf

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 36
  • Norm. En. per Res.: -2.1008
• Hub Node: A(3)

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	-18.217	40.6408	-128.775	-106.3513	80	4	0	5105	0	14	15
A-C	-9.63	8.0038	-63.2603	-64.8865	60	2	7	3328	0	5	3
A-D	-21.4582	0.0	-45.5759	-67.0341	36	2	0	1615	0	0	0
B-E	-25.1413	0.0	-50.4884	-75.6297	36	2	0	1628	0	0	0
C-F	-17.6208	0.0	-47.0712	-64.692	37	2	0	1601	0	0	0

Interface residues

• A-B: ALA14B, ALA1A, ALA260A, ALA271A, ALA2A, ALA311B, ALA354B, ALA5A, ARG194A, ARG201B, ARG350B, ASN209A, ASP210A, ASP213A, ASP258A, ASP268A, ASP312B, ASP316B, ASP71A, GLN13B, GLN16B, GLN308B, GLN353B, GLN44A, GLU19B, GLU264A, GLU270A, GLU84A, GLY199B, GLY200B, GLY20B, GLY211A, GLY214A, GLY215A, GLY262A, GLY269A, GLY275A, GLY336B, GLY70A, GLY74A, HIS315B, ILE202B, ILE267A, ILE274A, ILE347B, LEU21B, LEU309B, LEU352B, LEU355B, LEU356B, LEU49A, LYS294B, PHE17B, PHE314B, PRO18B, PRO212A, PRO259A, PRO310B, PRO335B, PRO72A, PRO8A, SER198B, SER48A, SER73A, THR261A, THR272A, THR305B, THR318B, THR4A, THR69A, THR7A, TRP208A, TYR263A, TYR45A, TYR6A, VAL265A, VAL266A, VAL273A, VAL313B, VAL349B
• A-C: ALA151A, ALA152A, ALA153A, ALA229A, ALA40C, ALA43C, ALA47C, ALA53C, ARG146A, ASN145A, ASN303A, ASN66C, ASP150A, ASP268C, ASP38C, GLN231A, GLN308A, GLN44C, GLN55C, GLU232A, GLU270C, GLU39C, GLU80C, GLY155A, GLY269C, GLY300A, GLY50C, GLY70C, HIS233A, LEU149A, LEU154A, LEU302A, LEU306A, LEU309A, LEU42C, LEU49C, LYS297A, PHE148A, PHE46C, PRO185A, PRO226A, PRO228A, PRO304A, PRO52C, PRO54C, PRO68C, SER41C, SER48C, SER58C, THR305A, TRP230A, TYR186A, TYR301A, TYR307A, TYR37C, TYR45C, VAL299A, VAL51C, VAL56C, VAL57C
• A-D: ALA161A, ASN102A, ASP164A, ASP169A, ASP179A, ASP76A, GLU171A, GLU32A, GLU78A, GLY130A, GLY131A, GLY163A, GLY170A, GLY276A, GLY34A, GLY74A, GLY77A, ILE127A, ILE2D, LEU33A, LEU81A, PHE107A, PHE180A, PRO132A, PRO181A, PRO3D, PRO75A, SER128A, SER135A, SER165A, SER278A, SER73A, THR277A, TRP129A, TRP136A, VAL79A
• B-E: ALA161B, ASN102B, ASP164B, ASP169B, ASP179B, ASP82B, GLU171B, GLU32B, GLU78B, GLY130B, GLY131B, GLY163B, GLY170B, GLY276B, GLY34B, GLY74B, GLY77B, ILE127B, ILE2E, LEU33B, LEU81B, PHE107B, PHE180B, PRO132B, PRO181B, PRO3E, PRO75B, SER128B, SER135B, SER165B, SER278B, SER73B, THR277B, TRP129B, TRP136B, VAL79B
• C-F: ALA161C, ASN102C, ASP164C, ASP169C, ASP179C, ASP76C, ASP82C, GLU171C, GLU32C, GLU78C, GLY130C, GLY131C, GLY163C, GLY170C, GLY276C, GLY34C, GLY74C, GLY77C, ILE127C, ILE2F, LEU33C, LEU81C, PHE107C, PHE180C, PRO132C, PRO181C, PRO3F, PRO75C, SER128C, SER135C, SER165C, SER278C, SER73C, THR277C, TRP129C, TRP136C, VAL79C