3IH6

crystal structure of putative zinc protease from bordetella pertussis tohama i

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 79
  • Norm. En. per Res.: -2.316
• 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	-11.5621	0.0	-148.389	-159.9511	76	4	8	6153	0	5	12
A-C	-29.2398	0.0	-153.728	-182.9678	79	2	8	6013	0	5	12
A-D	-9.5995	2.7676	-83.6301	-90.462	60	4	0	4678	1	32	24
A-F	0.0	0.0	-21.4398	-21.4398	24	0	1	1123	0	4	1
B-C	-2.1917	1.1545	-159.488	-160.5252	79	7	8	6376	0	5	11
B-E	0.0	0.0	-34.3513	-34.3513	26	0	1	1520	0	5	4
B-F	0.0	14.3541	-67.4124	-53.0583	60	2	0	4367	0	31	24
C-D	0.0	0.0	-6.3618	-6.3618	18	0	1	639	0	3	1
C-E	0.0	-6.7446	-83.4406	-90.1852	66	3	0	4768	0	30	22
C-F	0.0	0.0	-0.0129	-0.0129	4	0	0	11	0	0	1
D-E	-23.5817	0.0	-140.794	-164.3757	74	9	8	6140	0	6	11
D-F	0.0	0.0	-175.301	-175.301	81	6	8	6876	0	8	14
E-F	0.0	0.0	-157.34	-157.34	78	4	8	6341	0	6	13

Interface residues

• A-B: ALA257B, ALA282B, ALA283B, ALA343B, ALA385B, ALA391A, ALA403A, ALA405A, ARG410A, ARG416A, ARG418A, ARG420A, ARG444B, ASN256B, ASP307B, ASP332B, ASP335B, ASP392A, ASP408A, ASP417A, GLN333B, GLN344B, GLN415A, GLU394A, GLU402A, GLU402B, GLU421A, GLU442B, GLY325B, GLY328B, GLY337B, GLY342B, GLY397A, GLY407A, GLY443B, ILE404A, ILE446B, LEU280B, LEU334B, LEU338B, LEU355B, LEU400A, LEU411A, LEU414A, LYS381B, LYS395A, LYS395B, PHE327B, PHE329B, PHE341B, PHE412A, PHE413A, PRO279B, PRO336B, PRO393A, PRO447B, SER255B, SER324B, SER401A, SER406A, THR259B, THR278B, THR308B, THR330B, THR389B, THR441B, THR448B, TRP386A, TRP409A, TYR258B, TYR390A, TYR445B, VAL260B, VAL281B, VAL396A, VAL398A
• A-C: ALA257A, ALA282A, ALA283A, ALA339A, ALA343A, ALA385A, ALA391C, ALA403C, ALA405C, ARG410C, ARG416C, ARG418C, ARG420C, ARG444A, ASN256A, ASP307A, ASP332A, ASP335A, ASP392C, ASP408C, ASP417C, GLN333A, GLN344A, GLN351A, GLN415C, GLU394C, GLU402A, GLU402C, GLU421C, GLU442A, GLY277A, GLY325A, GLY328A, GLY342A, GLY397C, GLY407C, GLY443A, HIS286A, ILE404C, ILE446A, LEU280A, LEU334A, LEU338A, LEU355A, LEU400C, LEU411C, LEU414C, LYS381A, LYS395A, LYS395C, PHE327A, PHE329A, PHE341A, PHE412C, PHE413C, PRO279A, PRO336A, PRO393C, PRO447A, SER255A, SER324A, SER401C, SER406C, THR259A, THR278A, THR330A, THR389A, THR389C, THR441A, TRP386C, TRP409C, TYR258A, TYR285A, TYR390C, TYR445A, VAL260A, VAL281A, VAL396C, VAL398C
• A-D: ALA378A, ALA378D, ARG377A, ARG377D, ARG379A, ARG379D, ARG416A, ARG416D, ARG420A, ARG420D, ASP307A, ASP307D, GLN372A, GLN372D, GLN387A, GLN387D, GLU261A, GLU261D, GLU373A, GLU373D, GLU374A, GLU374D, GLU376A, GLU376D, GLU421A, HIS315A, HIS315D, LEU375A, LEU375D, LEU383A, LEU383D, LYS381A, LYS381D, PRO262A, PRO262D, PRO309A, PRO309D, PRO319A, PRO319D, SER310A, SER310D, SER311A, SER311D, SER380A, SER380D, THR259A, THR259D, THR308A, THR308D, THR384A, THR384D, TYR258A, TYR258D, TYR314A, TYR314D, VAL260A, VAL260D, VAL263D, VAL419A, VAL419D
• A-F: ALA385A, ALA385F, ALA391A, ALA391F, ASP392A, ASP392F, GLN387A, GLN387F, GLN388A, GLN388F, GLU394A, GLU394F, LYS395A, LYS395F, PRO393A, PRO393F, THR384A, THR384F, THR389A, THR389F, TRP386A, TRP386F, TYR390A, TYR390F
• B-C: ALA257C, ALA282C, ALA283C, ALA339C, ALA343C, ALA385C, ALA391B, ALA403B, ALA405B, ARG410B, ARG416B, ARG418B, ARG420B, ARG444C, ASN256C, ASP307C, ASP332C, ASP335C, ASP392B, ASP408B, ASP417B, GLN333C, GLN344C, GLN351C, GLN388C, GLN415B, GLU394B, GLU402B, GLU421B, GLU442C, GLY277C, GLY325C, GLY328C, GLY337C, GLY342C, GLY397B, GLY407B, GLY443C, ILE404B, ILE446C, LEU280C, LEU334C, LEU338C, LEU345C, LEU355C, LEU400B, LEU411B, LEU414B, LYS381C, LYS395B, LYS395C, PHE327C, PHE329C, PHE341C, PHE412B, PHE413B, PRO279C, PRO336C, PRO393B, PRO447C, SER255C, SER324C, SER401B, SER406B, THR259C, THR278C, THR330C, THR441C, THR448C, TRP386B, TRP409B, TYR258C, TYR285C, TYR390B, TYR445C, VAL260C, VAL281C, VAL396B, VAL398B
• B-E: ALA385B, ALA385E, ALA391B, ALA391E, ASP392B, ASP392E, GLN387B, GLN387E, GLN388B, GLN388E, GLU394B, GLU394E, LEU383B, LEU383E, LYS395B, LYS395E, PRO393B, PRO393E, THR384B, THR384E, THR389B, THR389E, TRP386B, TRP386E, TYR390B, TYR390E
• B-F: ALA378B, ALA378F, ALA422B, ARG377B, ARG377F, ARG379B, ARG379F, ARG416B, ARG416F, ARG420B, ARG420F, ASP307B, ASP307F, GLN372B, GLN372F, GLN387B, GLN387F, GLU261B, GLU261F, GLU373B, GLU373F, GLU374B, GLU374F, GLU376B, GLU376F, GLU421B, GLU421F, HIS315B, HIS315F, LEU375B, LEU375F, LEU383B, LEU383F, LYS381B, LYS381F, PRO262B, PRO262F, PRO309B, PRO309F, PRO319F, SER310B, SER310F, SER380B, SER380F, THR259B, THR259F, THR308B, THR308F, THR384B, THR384F, TYR258B, TYR258F, TYR314B, TYR314F, VAL260B, VAL260F, VAL263B, VAL263F, VAL419B, VAL419F
• C-D: ALA391C, ALA391D, ASP392C, ASP392D, GLN387C, GLN387D, GLN388C, GLN388D, GLU394C, GLU394D, LYS395C, LYS395D, PRO393C, PRO393D, THR384C, THR384D, TYR390C, TYR390D
• C-E: ALA378C, ALA378E, ALA422E, ARG377C, ARG377E, ARG379C, ARG379E, ARG416C, ARG416E, ARG420C, ARG420E, ASP307C, ASP307E, ASP417E, GLN372C, GLN372E, GLN387C, GLN387E, GLN388E, GLU261C, GLU261E, GLU373C, GLU373E, GLU374C, GLU374E, GLU376C, GLU376E, GLU421C, GLU421E, HIS315C, HIS315E, LEU375C, LEU375E, LEU383C, LEU383E, LYS381C, LYS381E, PRO262C, PRO262E, PRO309C, PRO309E, PRO319E, SER310C, SER310E, SER311C, SER311E, SER371E, SER380C, SER380E, THR259C, THR259E, THR308C, THR308E, THR384C, THR384E, TRP382E, TYR258C, TYR258E, TYR314C, TYR314E, VAL260C, VAL260E, VAL263C, VAL263E, VAL419C, VAL419E
• C-F: GLY277C, GLY277F, VAL263C, VAL263F
• D-E: ALA257E, ALA282E, ALA283E, ALA339E, ALA343E, ALA385E, ALA391D, ALA403D, ALA405D, ARG410D, ARG416D, ARG418D, ARG420D, ARG444E, ASN256E, ASP307E, ASP332E, ASP335E, ASP392D, ASP408D, ASP417D, GLN333E, GLN344E, GLN415D, GLU394D, GLU402D, GLU402E, GLU421D, GLU442E, GLY276E, GLY277E, GLY328E, GLY342E, GLY397D, GLY407D, GLY443E, ILE404D, ILE446E, LEU280E, LEU334E, LEU338E, LEU400D, LEU411D, LEU414D, LYS381E, LYS395D, LYS395E, PHE327E, PHE329E, PHE341E, PHE412D, PHE413D, PRO279E, PRO336E, PRO393D, PRO447E, SER255E, SER401D, SER406D, THR259E, THR278E, THR330E, THR389E, THR441E, THR448E, TRP386D, TRP409D, TYR258E, TYR390D, TYR445E, VAL260E, VAL281E, VAL396D, VAL398D
• D-F: ALA257D, ALA282D, ALA283D, ALA339D, ALA343D, ALA385D, ALA391F, ALA399F, ALA403F, ALA405F, ARG410F, ARG416F, ARG418F, ARG420F, ARG444D, ASN256D, ASP307D, ASP332D, ASP335D, ASP392F, ASP408F, ASP417F, GLN333D, GLN344D, GLN351D, GLN387F, GLN388D, GLN415F, GLU261D, GLU394F, GLU402F, GLU421F, GLU442D, GLU449D, GLY325D, GLY328D, GLY337D, GLY342D, GLY397F, GLY407F, GLY443D, ILE404F, ILE446D, LEU280D, LEU334D, LEU338D, LEU355D, LEU400F, LEU411F, LEU414F, LYS381D, LYS395D, LYS395F, PHE327D, PHE329D, PHE341D, PHE412F, PHE413F, PRO279D, PRO336D, PRO393F, PRO447D, SER255D, SER324D, SER401F, SER406F, THR259D, THR278D, THR330D, THR441D, THR448D, TRP386F, TRP409F, TYR258D, TYR285D, TYR390F, TYR445D, VAL260D, VAL281D, VAL396F, VAL398F
• E-F: ALA257F, ALA282F, ALA283F, ALA339F, ALA343F, ALA385F, ALA391E, ALA399E, ALA403E, ALA405E, ARG410E, ARG416E, ARG418E, ARG420E, ARG444F, ASN256F, ASP307F, ASP332F, ASP335F, ASP392E, ASP408E, ASP417E, GLN333F, GLN344F, GLN388F, GLN415E, GLU394E, GLU402E, GLU402F, GLU442F, GLY277F, GLY325F, GLY328F, GLY337F, GLY342F, GLY397E, GLY407E, GLY443F, ILE404E, ILE446F, LEU280F, LEU334F, LEU338F, LEU355F, LEU400E, LEU411E, LEU414E, LYS381F, LYS395E, LYS395F, PHE327F, PHE329F, PHE341F, PHE412E, PHE413E, PRO279F, PRO336F, PRO393E, PRO447F, SER255F, SER324F, SER401E, SER406E, THR259F, THR278F, THR330F, THR389F, THR441F, THR448F, TRP386E, TRP409E, TYR258F, TYR390E, TYR445F, VAL260F, VAL281F, VAL396E, VAL398E