3QFH

2.05 angstrom resolution crystal structure of epidermin leader peptide processing serine protease (epip) from staphylococcus aureus.

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-H
  • Int. Res.: 112
  • Norm. En. per Res.: -2.6218
• Hub Node: A(6)

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	-4.7455	-1.0563	-84.2434	-90.0453	57	2	0	3785	1	17	23
A-C	0.0	0.0	-2.4602	-2.4602	17	0	0	223	0	7	5
A-D	-16.8224	-18.2112	-41.9419	-76.9755	59	2	0	1867	1	31	43
A-E	-5.9702	7.8733	-17.8972	-15.994	36	3	0	1115	0	11	6
A-F	-64.5889	-9.7318	-219.645	-293.9657	118	12	5	8494	2	30	36
A-H	-44.7751	-12.9929	-235.869	-293.6369	112	10	6	8935	2	31	36
B-C	0.0	0.0	-0.0047	-0.0047	2	0	0	5	0	3	3
B-D	-37.7558	-13.034	-238.89	-289.6798	112	11	5	8997	2	31	36
B-E	-59.3881	-11.8856	-221.644	-292.9177	119	13	5	8547	2	30	35
B-G	-9.2616	0.0	-33.5073	-42.7689	44	0	0	1874	0	23	17
C-F	0.0	0.0	-0.0306	-0.0306	3	0	0	20	0	4	1
C-G	0.0	1.6216	-79.3429	-77.7213	53	0	0	3645	0	17	21
C-H	0.0	-3.8839	-9.8907	-13.7746	28	0	0	869	0	15	23
D-F	-11.5877	3.1028	-58.4266	-66.9115	47	1	0	2717	0	13	18
E-H	-5.3816	-2.277	-25.7534	-33.412	26	0	0	1006	0	9	8

Interface residues

• A-B: ALA73A, ALA75A, ALA77A, ALA88A, ARG102B, ARG111B, ARG260A, ARG385B, ASN105B, ASN116B, ASN121B, ASN368B, ASN74A, ASN78A, ASN81A, ASP255A, ASP262A, ASP364B, ASP82A, CYS90A, GLN112B, GLN257A, GLU106B, GLU369B, GLY370B, HIS373B, HIS72A, ILE83A, ILE86A, LEU108B, LEU46A, LEU76A, LYS200B, LYS261A, LYS365B, LYS374B, LYS45A, LYS49A, LYS50A, LYS70A, LYS80A, MET367B, MET372B, MET71A, PHE109B, PHE259A, SER104B, SER107B, SER110B, THR103B, THR258A, TRP113B, TRP366B, TYR371B, TYR386B, TYR388B, TYR79A
• A-C: ASN152C, ASN207C, ASN235C, ASN359A, GLN299A, GLN360A, GLY362A, LEU303A, LYS135C, LYS209C, LYS280C, LYS300A, LYS365A, PHE154C, PHE361A, SER155C, THR156C
• A-D: ASN254A, ASN254D, ASN296D, ASN310D, ASN322A, ASN322D, ASN344A, ASN344D, ASN39A, ASN39D, ASN81A, ASN81D, ASP252A, ASP252D, ASP255A, ASP255D, ASP321A, ASP347A, ASP347D, ASP417A, ASP417D, ASP82D, GLN257A, GLN257D, GLN425A, GLN425D, GLU421A, GLU421D, HIS256A, HIS256D, HIS415A, HIS415D, HIS440A, HIS440D, LEU412D, LYS253A, LYS253D, LYS278A, LYS278D, LYS298A, LYS298D, LYS314A, LYS38A, LYS38D, LYS418A, LYS418D, LYS80A, LYS80D, LYS84A, LYS84D, MET343A, MET343D, PHE435A, PHE435D, THR258A, THR42A, THR42D, TYR345A, TYR345D
• A-E: ARG168A, ARG168E, ASN165A, ASN165E, ASN53A, GLU171A, GLU173A, GLU174A, GLU29E, GLU30A, GLU30E, GLY166A, GLY169A, GLY169E, HIS72A, HIS72E, LEU164A, LEU31E, LYS67A, LYS67E, LYS70E, MET71E, PHE167A, PHE167E, PRO172A, PRO172E, SER28A, SER28E, SER51A, THR170A, THR170E, THR175A, THR69A, THR69E, TYR32A, VAL55A
• A-F: ALA287F, ALA288F, ALA381F, ALA390F, ALA395F, ALA419A, ALA448A, ALA452A, ALA456A, ARG184F, ARG385F, ARG437A, ASN121A, ASN146F, ASN182F, ASN290F, ASN359F, ASN368F, ASN376F, ASN382F, ASN383F, ASN431A, ASN432A, ASN450A, ASN453A, ASP183F, ASP291F, ASP347A, ASP364F, ASP417A, GLN389F, GLN425A, GLN454A, GLU173F, GLU337F, GLU369F, GLU375F, GLU421A, GLU442A, GLY186F, GLY246F, GLY289F, GLY292F, GLY352F, GLY353F, GLY362F, GLY384F, GLY391F, GLY427A, GLY439A, GLY441A, HIS147F, HIS187F, HIS373F, HIS411A, HIS415A, HIS426A, HIS440A, ILE387F, ILE406A, ILE420A, LEU358F, LEU378F, LEU394F, LEU412A, LEU422A, LEU423A, LEU449A, LYS117A, LYS145F, LYS185F, LYS219F, LYS332A, LYS365F, LYS409A, LYS418A, LYS430A, LYS433A, LYS447A, LYS455A, MET144F, MET190F, MET343A, MET367F, MET372F, PHE338F, PHE355F, PHE435A, PRO172F, PRO434A, SER218F, SER244F, SER328F, SER336F, SER339F, SER354F, SER393F, SER429A, SER436A, SER457A, THR189F, THR379F, THR380F, THR392F, THR396F, THR428A, THR95F, TRP366F, TYR386F, TYR388F, TYR410A, TYR424A, TYR438A, VAL143F, VAL191F, VAL245F, VAL363F, VAL451A
• A-H: ALA287A, ALA288A, ALA381A, ALA390A, ALA395A, ALA419H, ALA448H, ALA452H, ALA456H, ARG184A, ARG385A, ARG437H, ASN121H, ASN146A, ASN182A, ASN290A, ASN359A, ASN368A, ASN376A, ASN382A, ASN383A, ASN431H, ASN432H, ASN450H, ASN453H, ASP183A, ASP291A, ASP347H, ASP364A, ASP417H, GLN389A, GLN425H, GLN454H, GLU173A, GLU337A, GLU369A, GLU421H, GLU442H, GLY186A, GLY246A, GLY289A, GLY292A, GLY352A, GLY353A, GLY362A, GLY384A, GLY391A, GLY427H, GLY439H, GLY441H, HIS147A, HIS187A, HIS373A, HIS411H, HIS415H, HIS426H, HIS440H, ILE387A, ILE406H, ILE420H, LEU358A, LEU378A, LEU394A, LEU412H, LEU422H, LEU423H, LEU449H, LYS145A, LYS185A, LYS219A, LYS332H, LYS365A, LYS409H, LYS418H, LYS430H, LYS433H, LYS447H, LYS455H, MET144A, MET190A, MET343H, MET367A, MET372A, PHE338A, PHE355A, PHE435H, PRO434H, SER244A, SER328A, SER336A, SER339A, SER354A, SER393A, SER429H, SER436H, SER457H, THR141A, THR189A, THR392A, THR396A, THR428H, TRP366A, TYR386A, TYR388A, TYR410H, TYR424H, TYR438H, VAL143A, VAL191A, VAL245A, VAL363A, VAL451H
• B-C: ASN152B, LYS49C
• B-D: ALA287B, ALA288B, ALA381B, ALA390B, ALA395B, ALA419D, ALA448D, ALA452D, ALA456D, ARG184B, ARG385B, ARG437D, ASN121D, ASN146B, ASN182B, ASN290B, ASN359B, ASN368B, ASN376B, ASN382B, ASN383B, ASN431D, ASN432D, ASN450D, ASN453D, ASP183B, ASP291B, ASP347D, ASP364B, ASP417D, GLN389B, GLN425D, GLN454D, GLU173B, GLU337B, GLU369B, GLU421D, GLU442D, GLY186B, GLY246B, GLY289B, GLY292B, GLY352B, GLY353B, GLY362B, GLY384B, GLY391B, GLY427D, GLY439D, GLY441D, HIS147B, HIS187B, HIS373B, HIS411D, HIS415D, HIS426D, HIS440D, ILE348D, ILE387B, ILE406D, ILE420D, LEU358B, LEU378B, LEU394B, LEU412D, LEU422D, LEU423D, LEU449D, LYS145B, LYS185B, LYS219B, LYS332D, LYS365B, LYS409D, LYS418D, LYS430D, LYS433D, LYS447D, LYS455D, MET144B, MET190B, MET367B, MET372B, PHE338B, PHE355B, PHE435D, PRO434D, SER244B, SER328B, SER336B, SER339B, SER354B, SER393B, SER429D, SER436D, SER457D, THR189B, THR379B, THR392B, THR396B, THR428D, TRP366B, TYR386B, TYR388B, TYR410D, TYR424D, TYR438D, VAL143B, VAL191B, VAL245B, VAL363B, VAL451D
• B-E: ALA287E, ALA288E, ALA381E, ALA390E, ALA395E, ALA419B, ALA448B, ALA452B, ALA456B, ARG184E, ARG385E, ARG437B, ASN121B, ASN146E, ASN182E, ASN290E, ASN359E, ASN368E, ASN376E, ASN382E, ASN383E, ASN431B, ASN432B, ASN450B, ASN453B, ASP183E, ASP291E, ASP347B, ASP364E, ASP417B, GLN389E, GLN425B, GLN454B, GLU173E, GLU337E, GLU369E, GLU375E, GLU421B, GLU442B, GLY186E, GLY246E, GLY289E, GLY292E, GLY352E, GLY353E, GLY362E, GLY384E, GLY391E, GLY427B, GLY439B, GLY441B, HIS147E, HIS187E, HIS373E, HIS411B, HIS415B, HIS426B, HIS440B, ILE348B, ILE387E, ILE406B, ILE420B, LEU358E, LEU378E, LEU394E, LEU412B, LEU422B, LEU423B, LEU449B, LYS117B, LYS145E, LYS185E, LYS219E, LYS332B, LYS365E, LYS409B, LYS418B, LYS430B, LYS433B, LYS447B, LYS455B, MET144E, MET190E, MET343B, MET367E, MET372E, PHE338E, PHE355E, PHE435B, PRO172E, PRO434B, SER218E, SER244E, SER328E, SER336E, SER339E, SER354E, SER393E, SER429B, SER436B, SER457B, THR189E, THR379E, THR380E, THR392E, THR396E, THR428B, THR95E, TRP366E, TYR386E, TYR388E, TYR410B, TYR424B, TYR438B, VAL143E, VAL191E, VAL245E, VAL363E, VAL451B
• B-G: ALA132B, ALA356G, ALA41B, ARG437G, ASN133B, ASN152B, ASN153B, ASN207B, ASN208B, ASN334G, ASN359G, ASN39B, ASN44B, ASP157B, ASP236B, GLN308G, GLN360G, GLU306G, GLU413B, GLY362G, HIS131B, LEU358G, LYS135B, LYS151B, LYS209B, LYS279B, LYS280B, LYS300G, LYS332G, LYS365G, LYS374G, LYS414B, LYS433G, PHE154B, PHE361G, PRO434G, SER155B, THR134B, THR156B, THR40B, TYR357G, TYR371G, TYR438G, VAL363G
• C-F: ASP177F, LYS130C, THR175F
• C-G: ALA75C, ALA77C, ALA88C, ARG102G, ARG111G, ARG260C, ASN105G, ASN116G, ASN121G, ASN368G, ASN74C, ASN78C, ASN81C, ASP364G, ASP82C, CYS90C, GLN112G, GLN257C, GLU106G, GLU369G, GLY370G, HIS373G, ILE83C, ILE86C, LEU108G, LEU46C, LEU76C, LYS200G, LYS261C, LYS365G, LYS374G, LYS38C, LYS49C, LYS50C, LYS70C, LYS80C, MET367G, MET372G, MET71C, PHE109G, PHE259C, PHE361G, SER104G, SER107G, SER110G, THR103G, THR258C, TRP366G, TYR33C, TYR371G, TYR388G, TYR79C, VAL363G
• C-H: ALA452H, ARG184C, ARG214C, ASN146C, ASN160C, ASN182C, ASN453H, ASP126H, ASP127H, ASP148C, ASP177C, ASP180C, ASP408H, HIS131H, HIS179C, HIS411H, LEU128H, LYS130H, LYS145C, LYS151C, LYS409H, LYS414H, MET144C, PRO129H, THR156C, THR175C, TYR410H, VAL181C
• D-F: ALA75D, ALA77D, ARG111F, ARG385F, ASN105F, ASN116F, ASN121F, ASN310D, ASN368F, ASN74D, ASN78D, ASN81D, ASP364F, ASP82D, GLN257D, GLU106F, GLU369F, GLY370F, HIS373F, ILE83D, LEU108F, LEU46D, LEU76D, LYS200F, LYS261D, LYS365F, LYS374F, LYS38D, LYS45D, LYS49D, LYS50D, LYS70D, LYS80D, MET367F, MET372F, MET71D, PHE259D, SER104F, SER107F, SER110F, THR103F, THR258D, TRP366F, TYR371F, TYR386F, TYR388F, TYR79D
• E-H: ALA75E, ALA77E, ARG260E, ASN105H, ASN254E, ASN368H, ASN74E, ASN78E, ASP255E, ASP364H, GLN257E, GLN308E, GLN360H, GLU369H, GLY370H, HIS256E, LYS365H, LYS374H, LYS70E, LYS80E, MET367H, PHE259E, PHE361H, THR258E, TRP366H, TYR371H