3PW3

crystal structure of a cysteine protease (bdi_2249) from parabacteroides distasonis atcc 8503 at 2.23 a resolution

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 137
  • Norm. En. per Res.: -3.4804
• Hub Node: A(4)

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	-28.4696	-2.1552	-276.482	-307.1068	104	4	27	11247	0	22	20
A-C	-3.9227	-15.7341	-98.7858	-118.4426	49	7	0	3767	2	14	13
A-E	0.0	0.0	-0.4908	-0.4908	8	0	0	86	0	1	4
A-F	-65.941	-46.8425	-371.974	-484.7575	140	12	4	12761	5	90	50
B-C	-39.2556	-43.4051	-374.407	-457.0677	137	14	4	12770	4	90	49
B-D	-3.6475	-21.102	-83.8648	-108.6142	47	6	0	3449	2	11	11
B-F	0.0	0.0	-0.0025	-0.0025	4	0	0	2	0	0	2
C-D	-28.0436	-1.9461	-273.564	-303.5536	102	4	28	11203	0	22	22
C-E	-2.9208	-20.7179	-83.8742	-107.5129	48	7	0	3128	2	13	12
D-E	-70.6264	-37.9318	-368.252	-476.8102	137	10	4	12543	4	88	50
D-F	0.0	0.0	-0.0026	-0.0026	4	0	0	2	0	0	2
E-F	-27.5797	-1.0969	-278.448	-307.1246	104	2	28	11280	0	22	20

Interface residues

• A-B: ALA136A, ALA136B, ALA147A, ALA147B, ALA151A, ALA151B, ALA154A, ALA154B, ALA155A, ALA155B, ALA157A, ALA157B, ALA171A, ALA171B, ALA177A, ALA177B, ALA179A, ALA179B, ALA180A, ALA180B, ARG162A, ARG162B, ARG52A, ARG52B, ASN141A, ASN141B, ASN169A, ASN169B, ASN170A, ASN170B, ASP137A, ASP137B, ASP150A, ASP150B, ASP167A, ASP167B, GLN165A, GLN165B, GLN183A, GLN183B, GLU144A, GLU144B, GLU168A, GLU168B, GLY132A, GLY132B, GLY159A, GLY159B, GLY187A, GLY187B, HIS142A, HIS142B, HIS182A, HIS182B, ILE156A, ILE156B, ILE184A, ILE184B, LEU139A, LEU139B, LEU145A, LEU145B, LEU148A, LEU148B, LEU161A, LEU161B, LEU164A, LEU164B, LEU173A, LEU173B, LEU186A, LEU186B, LYS160A, LYS160B, LYS163A, LYS163B, LYS175A, LYS175B, LYS176A, LYS176B, SER140A, SER140B, SER146A, SER146B, SER166A, SER166B, THR143A, THR143B, THR149A, THR149B, TRP174A, TRP174B, TYR135A, TYR135B, TYR185A, TYR185B, VAL153A, VAL153B, VAL178A, VAL178B, VAL181A, VAL181B, VAL97A, VAL97B
• A-C: ALA136A, ALA300C, ALA53A, ARG279A, ARG52A, ASN141A, ASN333C, ASN361A, ASN49A, ASN51A, ASP271A, ASP280A, ASP298C, ASP338A, ASP339A, CYS56A, GLN107A, GLN50A, GLU144A, GLU274A, GLY108A, GLY281A, GLY296C, GLY341A, GLY54A, HIS142A, HIS301C, HIS340A, LEU303C, LEU329C, LYS304C, PHE277A, SER140A, SER146A, SER273A, SER275A, SER297C, SER362A, SER367A, THR143A, THR278A, THR337A, THR55A, TRP302C, TRP363A, TRP373A, TRP57A, VAL272A, VAL282A
• A-E: ALA136E, ALA300A, ASN333A, ASN366E, GLU144E, LEU303A, LEU329A, LYS304A
• A-F: ALA154A, ALA155A, ALA155F, ALA157A, ALA157F, ALA171A, ALA171F, ALA325A, ALA325F, ALA330A, ALA330F, ALA93F, ALA95A, ALA95F, ALA96A, ALA96F, ARG162A, ARG162F, ARG240A, ARG240F, ARG327A, ARG327F, ARG92A, ARG92F, ARG98A, ARG98F, ASN169A, ASN169F, ASN170A, ASN170F, ASN238A, ASN238F, ASN333A, ASN333F, ASP102A, ASP102F, ASP167A, ASP167F, ASP237A, ASP237F, ASP332A, ASP332F, ASP338A, ASP338F, ASP339A, ASP94A, ASP94F, GLN165A, GLN165F, GLN236A, GLN236F, GLN324A, GLN324F, GLN328A, GLN328F, GLU168A, GLU168F, GLU234A, GLU234F, GLU326A, GLU326F, GLU335A, GLU335F, GLY101A, GLY101F, GLY159A, GLY159F, HIS100A, HIS100F, HIS224A, HIS224F, HIS225A, HIS225F, HIS241A, HIS241F, ILE156A, ILE156F, ILE235A, ILE235F, LEU161A, LEU161F, LEU164A, LEU164F, LEU173F, LEU233A, LEU233F, LEU329A, LEU329F, LYS158A, LYS158F, LYS160A, LYS160F, LYS163A, LYS163F, LYS175A, LYS175F, PHE105A, PHE105F, PHE231A, PHE231F, PRO226F, PRO232A, PRO232F, SER104A, SER104F, SER106F, SER166A, SER166F, SER273A, SER273F, THR223A, THR223F, THR323A, THR323F, THR336A, THR336F, THR337A, THR337F, THR99A, THR99F, TRP174A, TRP174F, TRP239A, TRP239F, TYR116A, TYR116F, TYR222A, TYR222F, TYR331A, TYR331F, TYR334A, TYR334F, TYR382A, TYR382F, VAL103A, VAL103F, VAL153A, VAL153F, VAL97A, VAL97F
• B-C: ALA155B, ALA155C, ALA157B, ALA157C, ALA171B, ALA171C, ALA325B, ALA325C, ALA330B, ALA330C, ALA93B, ALA93C, ALA95B, ALA95C, ALA96B, ALA96C, ARG162B, ARG162C, ARG240B, ARG240C, ARG327B, ARG327C, ARG92B, ARG92C, ARG98B, ARG98C, ASN169B, ASN169C, ASN170B, ASN170C, ASN238B, ASN238C, ASN333B, ASN333C, ASP102B, ASP102C, ASP167B, ASP167C, ASP237B, ASP237C, ASP332B, ASP332C, ASP338B, ASP338C, ASP94B, ASP94C, GLN165B, GLN165C, GLN236B, GLN236C, GLN324B, GLN324C, GLN328B, GLN328C, GLU168B, GLU168C, GLU234B, GLU234C, GLU326B, GLU326C, GLU335B, GLU335C, GLY101B, GLY101C, GLY159B, GLY159C, HIS100B, HIS100C, HIS224B, HIS224C, HIS225B, HIS225C, HIS241B, HIS241C, ILE156B, ILE156C, ILE235B, ILE235C, LEU161B, LEU161C, LEU164B, LEU164C, LEU233B, LEU233C, LEU329B, LEU329C, LYS158B, LYS158C, LYS160B, LYS160C, LYS163B, LYS163C, LYS175B, LYS175C, PHE105B, PHE105C, PHE231B, PHE231C, PRO226B, PRO226C, PRO232B, PRO232C, SER104B, SER104C, SER166B, SER166C, SER273B, THR223B, THR223C, THR323B, THR323C, THR336B, THR336C, THR337B, THR337C, THR99B, THR99C, TRP174B, TRP174C, TRP239B, TRP239C, TYR116B, TYR116C, TYR222B, TYR222C, TYR331B, TYR331C, TYR334B, TYR334C, TYR382B, TYR382C, VAL103B, VAL103C, VAL153B, VAL153C, VAL97B, VAL97C
• B-D: ALA136D, ALA300B, ALA53D, ARG279D, ARG52D, ASN141D, ASN333B, ASN361D, ASN49D, ASN51D, ASP271D, ASP280D, ASP298B, ASP338D, ASP339D, CYS56D, GLN107D, GLN50D, GLU144D, GLU274D, GLY108D, GLY281D, GLY296B, GLY341D, GLY54D, HIS142D, HIS301B, HIS340D, LEU303B, LEU329B, PHE277D, SER140D, SER273D, SER275D, SER297B, SER362D, SER367D, THR143D, THR278D, THR337D, THR55D, TRP302B, TRP363D, TRP373D, TRP57D, VAL272D, VAL282D
• B-F: ALA136B, ASN333F, GLU144B, LEU329F
• C-D: ALA136C, ALA136D, ALA147C, ALA147D, ALA151C, ALA151D, ALA154C, ALA154D, ALA155C, ALA155D, ALA157C, ALA157D, ALA171C, ALA171D, ALA177C, ALA177D, ALA179C, ALA179D, ALA180C, ALA180D, ARG162C, ARG162D, ARG52C, ARG52D, ASN141C, ASN141D, ASN169C, ASN169D, ASN170C, ASN170D, ASP137C, ASP137D, ASP150C, ASP150D, ASP167C, ASP167D, GLN165C, GLN165D, GLN183C, GLN183D, GLU144C, GLU144D, GLU168C, GLU168D, GLY132C, GLY132D, GLY159C, GLY159D, HIS142C, HIS142D, HIS182C, HIS182D, ILE156C, ILE156D, ILE184C, ILE184D, LEU139C, LEU139D, LEU145C, LEU145D, LEU148C, LEU148D, LEU161C, LEU161D, LEU164C, LEU164D, LEU173C, LEU173D, LEU186C, LEU186D, LYS160C, LYS160D, LYS163C, LYS163D, LYS175C, LYS175D, LYS176C, LYS176D, SER140C, SER140D, SER146C, SER146D, SER166C, SER166D, THR143C, THR143D, THR149C, THR149D, TRP174C, TRP174D, TYR135C, TYR135D, TYR185C, TYR185D, VAL153C, VAL153D, VAL178C, VAL178D, VAL181C, VAL181D, VAL97C, VAL97D
• C-E: ALA136C, ALA300E, ALA53C, ARG279C, ARG52C, ASN141C, ASN333E, ASN361C, ASN49C, ASN51C, ASP271C, ASP280C, ASP298E, ASP338C, ASP339C, CYS56C, GLN107C, GLN50C, GLU144C, GLU274C, GLY108C, GLY281C, GLY296E, GLY341C, GLY54C, HIS142C, HIS301E, HIS340C, LEU303E, LEU329E, LYS304E, PHE277C, SER140C, SER273C, SER275C, SER297E, SER362C, SER367C, THR143C, THR278C, THR337C, THR55C, TRP302E, TRP363C, TRP373C, TRP57C, VAL272C, VAL282C
• D-E: ALA154D, ALA155D, ALA155E, ALA157D, ALA157E, ALA171D, ALA171E, ALA325D, ALA325E, ALA330D, ALA330E, ALA95D, ALA95E, ALA96D, ALA96E, ARG162D, ARG162E, ARG240D, ARG240E, ARG327D, ARG327E, ARG92D, ARG92E, ARG98D, ARG98E, ASN169D, ASN169E, ASN170D, ASN170E, ASN238D, ASN238E, ASN333D, ASN333E, ASP102D, ASP102E, ASP167D, ASP167E, ASP237D, ASP237E, ASP332D, ASP332E, ASP338D, ASP338E, ASP94D, ASP94E, GLN165D, GLN165E, GLN236D, GLN236E, GLN324D, GLN324E, GLN328D, GLN328E, GLU168D, GLU168E, GLU234D, GLU234E, GLU326D, GLU326E, GLU335D, GLU335E, GLY101D, GLY101E, GLY159D, GLY159E, HIS100D, HIS100E, HIS224D, HIS224E, HIS225D, HIS225E, HIS241D, HIS241E, ILE156D, ILE156E, ILE235D, ILE235E, LEU161D, LEU161E, LEU164D, LEU164E, LEU173E, LEU233D, LEU233E, LEU329D, LEU329E, LYS158D, LYS158E, LYS160D, LYS160E, LYS163D, LYS163E, LYS175D, LYS175E, PHE105D, PHE105E, PHE231D, PHE231E, PRO232D, PRO232E, SER104D, SER104E, SER106E, SER166D, SER166E, SER273D, SER273E, THR223D, THR223E, THR323D, THR323E, THR336D, THR336E, THR337D, THR337E, THR99D, THR99E, TRP174D, TRP174E, TRP239D, TRP239E, TYR116D, TYR116E, TYR222D, TYR222E, TYR331D, TYR331E, TYR334D, TYR334E, TYR382D, TYR382E, VAL103D, VAL103E, VAL153D, VAL153E, VAL97D, VAL97E
• D-F: ALA136F, ASN333D, GLU144F, LEU329D
• E-F: ALA136E, ALA136F, ALA147E, ALA147F, ALA151E, ALA151F, ALA154E, ALA154F, ALA155E, ALA155F, ALA157E, ALA157F, ALA171E, ALA171F, ALA177E, ALA177F, ALA179E, ALA179F, ALA180E, ALA180F, ARG162E, ARG162F, ARG52E, ARG52F, ASN141E, ASN141F, ASN169E, ASN169F, ASN170E, ASN170F, ASP137E, ASP137F, ASP150E, ASP150F, ASP167E, ASP167F, GLN165E, GLN165F, GLN183E, GLN183F, GLU144E, GLU144F, GLU168E, GLU168F, GLY132E, GLY132F, GLY159E, GLY159F, GLY187E, GLY187F, HIS142E, HIS142F, HIS182E, HIS182F, ILE156E, ILE156F, ILE184E, ILE184F, LEU139E, LEU139F, LEU145E, LEU145F, LEU148E, LEU148F, LEU161E, LEU161F, LEU164E, LEU164F, LEU173E, LEU173F, LEU186E, LEU186F, LYS160E, LYS160F, LYS163E, LYS163F, LYS175E, LYS175F, LYS176E, LYS176F, SER140E, SER140F, SER146E, SER146F, SER166E, SER166F, THR143E, THR143F, THR149E, THR149F, TRP174E, TRP174F, TYR135E, TYR135F, TYR185E, TYR185F, VAL153E, VAL153F, VAL178E, VAL178F, VAL181E, VAL181F, VAL97E, VAL97F