3TCF

crystal structure of e. coli oppa complexed with endogenous ligands

• Total interactions analyzed: 120
• Total true interactions: 22
• Strongest Interaction:
  • Chains: B-J
  • Int. Res.: 48
  • Norm. En. per Res.: -3.2186
• 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-C	-49.4272	-34.1806	-163.101	-246.7088	95	2	5	7444	4	37	41
A-F	-58.7489	42.5602	-162.994	-179.1827	105	6	2	6578	0	59	53
A-H	0.0	0.0	-0.0659	-0.0659	2	0	0	11	0	0	1
A-I	-60.2245	0.0	-99.571	-159.7955	50	7	0	3477	0	0	0
B-D	0.0	5.042	-27.3212	-22.2792	48	1	0	1551	0	22	21
B-E	-6.8047	3.7988	-57.3083	-60.3142	32	1	0	2365	2	20	20
B-J	-54.1297	0.0	-100.362	-154.4917	48	6	0	3476	0	0	0
C-E	-10.5255	-1.7332	-14.5933	-26.852	19	1	0	738	0	6	9
C-F	0.0	0.0	-0.048	-0.048	2	0	0	7	0	0	1
C-G	-26.2384	0.1561	-57.4307	-83.5129	31	2	0	2419	3	19	19
C-K	-57.8625	0.0	-100.277	-158.1395	51	8	0	3464	0	0	0
D-E	0.0	0.0	-3.1889	-3.1889	11	0	0	270	0	1	1
D-F	-6.5898	6.1298	-55.334	-55.7941	35	1	0	2363	2	19	22
D-H	0.0	-7.205	-1.8451	-9.0501	16	0	0	279	0	8	10
D-L	-61.9591	0.0	-96.5363	-158.4954	53	6	0	3383	0	0	0
E-F	0.0	5.3463	-28.7825	-23.4362	51	1	0	1659	0	21	25
E-G	-33.083	-36.4328	-164.342	-233.8578	94	8	5	7419	6	38	41
E-M	-58.1436	0.0	-101.876	-160.0196	50	6	0	3439	0	0	0
F-H	-29.1219	-25.8541	-143.43	-198.4061	93	3	4	7028	3	39	39
F-N	-58.1	0.0	-95.9759	-154.0759	51	7	0	3466	0	0	0
G-O	-68.624	0.0	-99.8692	-168.4932	54	8	0	3453	0	0	0
H-P	-55.0947	0.0	-93.8843	-148.979	53	6	0	3422	0	0	0

Interface residues

• A-C: ALA375A, ALA375C, ALA377A, ALA377C, ALA471A, ALA471C, ALA504A, ARG314A, ARG314C, ARG316A, ARG316C, ASN305A, ASN305C, ASN311A, ASN311C, ASP312A, ASP312C, ASP382C, ASP473A, ASP473C, ASP500A, ASP500C, ASP502A, ASP502C, GLN306A, GLN306C, GLN497A, GLN497C, GLN498A, GLN498C, GLU376A, GLU376C, GLU478A, GLU478C, GLY378A, GLY378C, HIS466A, HIS466C, ILE387A, ILE475A, ILE475C, LEU373A, LEU373C, LEU374A, LEU374C, LEU385A, LEU385C, LEU491A, LEU491C, LYS307A, LYS307C, LYS320A, LYS320C, LYS372A, LYS383A, LYS383C, LYS468A, LYS468C, LYS494A, LYS494C, LYS501A, LYS501C, PHE310A, PHE310C, PHE472A, PHE472C, PRO308A, PRO308C, PRO309A, PRO309C, PRO384C, PRO470A, PRO470C, SER458A, SER458C, SER469A, SER469C, SER474A, SER474C, SER503A, SER503C, THR317A, THR317C, THR380A, THR380C, THR386A, THR386C, TYR379A, TYR379C, TYR467A, TYR467C, VAL313A, VAL313C, VAL315A, VAL315C
• A-F: ALA351A, ALA351F, ALA486A, ALA486F, ALA490A, ALA490F, ALA83A, ALA83F, ALA95A, ALA95F, ARG103A, ARG103F, ARG488A, ARG488F, ARG536A, ARG536F, ASN238A, ASN238F, ASN537A, ASN537F, ASN92A, ASN92F, ASP28A, ASP28F, ASP349A, ASP349F, ASP484A, ASP484F, ASP528A, ASP528F, ASP77A, ASP77F, ASP79A, ASP79F, ASP91A, ASP91F, ASP94A, ASP94F, GLN487A, GLN487F, GLU485A, GLU485F, GLU88A, GLU88F, GLY350A, GLY350F, GLY526A, GLY526F, GLY80A, GLY80F, HIS101A, HIS101F, HIS81A, HIS81F, LEU78A, LEU78F, LYS241A, LYS241F, LYS352A, LYS352F, LYS494F, LYS527A, LYS527F, LYS93A, LYS93F, LYS96A, LYS96F, PRO177A, PRO177F, PRO179A, PRO179F, PRO294A, PRO30A, PRO529A, PRO529F, PRO82A, PRO82F, PRO84A, PRO84F, SER76A, SER76F, SER89A, SER89F, THR483A, THR483F, THR489A, THR489F, THR525A, THR525F, THR99A, THR99F, TRP237A, TRP237F, TRP90A, TRP90F, TRP98A, TRP98F, TYR182A, TYR182F, VAL482A, VAL482F, VAL75A, VAL75F, VAL97A, VAL97F
• A-H: ALA31A, ASP382H
• A-I: ALA440A, ALA444A, ARG430A, ARG439A, ARG67A, ASN271A, ASN272A, ASN392A, ASN532A, ASN64A, ASP445A, CYS297A, CYS443A, GLN50A, GLU58A, GLU62A, GLY441A, GLY59A, HIS187A, HIS397A, HIS431A, ILE57A, LEU427A, LEU530A, MET462A, PHE426A, PHE452A, PRO188A, PRO61A, SER273A, SER451A, SER63A, THR298A, THR455A, THR464A, TRP423A, TRP442A, TYR135A, TYR138A, TYR141A, TYR295A, TYR299A, TYR300A, TYR343A, TYR446A, TYR511A, UNK1I, UNK2I, UNK3I, VAL60A
• B-D: ALA240B, ALA240D, ARG103B, ARG232B, ARG232D, ASN238B, ASN238D, ASN239B, ASN239D, ASN245B, ASN245D, ASP105B, ASP105D, ASP110D, GLN246B, GLN246D, GLU231B, GLU231D, GLU37B, GLU37D, GLY111B, GLY111D, LYS104B, LYS104D, LYS107B, LYS107D, LYS220B, LYS220D, LYS241B, LYS241D, LYS542B, PRO234B, PRO234D, SER109B, SER109D, SER233B, SER233D, THR235B, THR235D, THR242B, THR242D, TRP108D, TRP237B, TRP237D, TYR236B, TYR236D, VAL243B, VAL243D
• B-E: ALA132B, ALA197B, ARG263E, ASN130B, ASN210B, ASP288E, GLN207B, GLU199B, GLU203B, GLU285E, GLU289E, GLY202B, ILE198B, ILE286E, LEU282E, LYS200B, LYS204B, LYS281E, LYS283E, LYS284E, LYS518E, LYS56B, PHE201B, PRO129B, PRO287E, PRO519E, SER264E, THR131B, TRP205B, TRP520E, TYR262E, VAL290E
• B-J: ALA440B, ALA444B, ARG430B, ARG439B, ARG67B, ASN272B, ASN392B, ASN64B, ASP445B, CYS297B, CYS443B, GLN50B, GLU58B, GLU62B, GLY441B, GLY59B, HIS187B, HIS397B, HIS431B, ILE57B, LEU427B, LEU530B, MET462B, PHE426B, PHE452B, PRO188B, PRO61B, SER273B, SER451B, SER63B, THR298B, THR455B, THR464B, TRP423B, TRP442B, TYR135B, TYR138B, TYR141B, TYR295B, TYR299B, TYR300B, TYR343B, TYR446B, TYR511B, UNK1J, UNK2J, UNK3J, VAL60B
• C-E: ALA196E, ALA197E, ALA381C, ASN415C, ASP382C, GLU199E, GLU203E, GLY202E, GLY413C, ILE198E, LYS200E, LYS204E, LYS371C, LYS383C, LYS409C, LYS410C, PHE201E, PRO384C, THR380C
• C-F: ALA31F, ASP382C
• C-G: ALA197G, ARG263C, ASN130G, ASN210G, ASP288C, GLN207G, GLU199G, GLU203G, GLU285C, GLU289C, GLY202G, GLY265C, ILE198G, ILE286C, LEU282C, LYS200G, LYS204G, LYS281C, LYS283C, LYS284C, LYS518C, LYS56G, PHE201G, PRO287C, PRO519C, THR131G, TRP205G, TRP520C, TYR262C, VAL290C, VAL517C
• C-K: ALA440C, ALA444C, ARG430C, ARG439C, ARG67C, ASN271C, ASN272C, ASN392C, ASN64C, ASP445C, CYS297C, CYS443C, GLN50C, GLU58C, GLU62C, GLY441C, GLY46C, GLY59C, HIS187C, HIS397C, HIS431C, ILE57C, LEU296C, LEU427C, LEU530C, MET462C, PHE426C, PHE452C, PRO188C, PRO61C, SER273C, SER451C, SER47C, SER63C, THR298C, THR455C, THR464C, TRP423C, TRP442C, TYR135C, TYR138C, TYR141C, TYR295C, TYR299C, TYR300C, TYR446C, TYR511C, UNK1K, UNK2K, UNK3K, VAL60C
• D-E: ALA31D, ALA31E, GLU37D, GLY32D, GLY32E, LYS542D, LYS542E, THR34D, THR34E, VAL33D, VAL33E
• D-F: ALA132F, ALA197F, ARG263D, ASN130F, ASN210F, ASP221F, ASP288D, GLN207F, GLU199F, GLU203F, GLU285D, GLU289D, GLY202F, GLY265D, HIS543D, ILE198F, ILE286D, LEU282D, LYS200F, LYS204F, LYS281D, LYS283D, LYS284D, LYS518D, LYS56F, PHE201F, PRO129F, PRO208F, PRO287D, PRO519D, SER264D, THR131F, TRP205F, TRP520D, TYR262D
• D-H: ALA196H, ALA381D, ASN415D, ASP110H, ASP382D, GLU199H, GLU203H, GLY202H, GLY413D, LYS200H, LYS371D, LYS409D, LYS410D, PRO384D, THR112H, THR380D
• D-L: ALA440D, ALA444D, ARG430D, ARG439D, ARG67D, ASN271D, ASN272D, ASN392D, ASN532D, ASN64D, ASP445D, CYS297D, CYS443D, GLN50D, GLU58D, GLU62D, GLY441D, GLY46D, GLY59D, HIS187D, HIS397D, HIS431D, ILE57D, LEU427D, LEU530D, MET462D, PHE426D, PHE452D, PRO188D, PRO61D, SER189D, SER273D, SER451D, SER47D, SER63D, THR298D, THR455D, THR464D, TRP423D, TRP442D, TYR135D, TYR138D, TYR141D, TYR295D, TYR299D, TYR300D, TYR343D, TYR446D, TYR511D, UNK1L, UNK2L, UNK3L, VAL60D
• E-F: ALA240E, ALA240F, ALA36F, ARG232E, ARG232F, ASN238E, ASN238F, ASN239E, ASN239F, ASN245E, ASN245F, ASP105E, ASP105F, ASP110E, GLN246E, GLN246F, GLU231E, GLU231F, GLU37E, GLU37F, GLY111E, GLY111F, LEU35F, LYS104E, LYS104F, LYS107E, LYS107F, LYS220E, LYS220F, LYS241E, LYS241F, LYS38E, LYS38F, PRO234E, PRO234F, SER109E, SER109F, SER233E, SER233F, THR235E, THR235F, THR242E, THR242F, THR34F, TRP108E, TRP237E, TRP237F, TYR236E, TYR236F, VAL243E, VAL243F
• E-G: ALA375E, ALA375G, ALA377E, ALA377G, ALA471E, ALA471G, ARG314E, ARG314G, ARG316E, ARG316G, ASN305E, ASN305G, ASN311E, ASN311G, ASP312E, ASP312G, ASP382E, ASP473E, ASP473G, ASP500E, ASP500G, ASP502E, ASP502G, GLN306E, GLN306G, GLN497E, GLN497G, GLN498E, GLN498G, GLU376E, GLU376G, GLU478E, GLU478G, GLY378E, GLY378G, HIS466E, HIS466G, ILE475E, ILE475G, LEU373E, LEU373G, LEU374E, LEU374G, LEU385E, LEU385G, LEU491E, LEU491G, LYS307E, LYS307G, LYS320E, LYS320G, LYS383E, LYS383G, LYS468E, LYS468G, LYS481E, LYS494E, LYS494G, LYS501E, LYS501G, PHE310E, PHE310G, PHE472E, PHE472G, PRO308E, PRO308G, PRO309E, PRO309G, PRO384E, PRO384G, PRO470E, PRO470G, SER458E, SER458G, SER469E, SER469G, SER474E, SER474G, SER503E, SER503G, THR317E, THR317G, THR380E, THR380G, THR386E, THR386G, TYR379E, TYR379G, TYR467E, TYR467G, VAL313E, VAL313G, VAL315E, VAL315G
• E-M: ALA440E, ALA444E, ARG430E, ARG439E, ARG67E, ASN271E, ASN272E, ASN392E, ASN64E, ASP445E, CYS297E, CYS443E, GLN50E, GLU58E, GLU62E, GLY441E, GLY46E, GLY59E, HIS187E, HIS397E, HIS431E, ILE57E, LEU427E, LEU530E, MET462E, PHE426E, PHE452E, PRO188E, PRO61E, SER273E, SER451E, SER47E, SER63E, THR298E, THR455E, THR464E, TRP423E, TRP442E, TYR135E, TYR138E, TYR141E, TYR295E, TYR299E, TYR300E, TYR446E, TYR511E, UNK1M, UNK2M, UNK3M, VAL60E
• F-H: ALA375F, ALA375H, ALA377F, ALA377H, ALA471F, ALA471H, ARG314F, ARG314H, ARG316F, ARG316H, ASN305F, ASN305H, ASN311F, ASN311H, ASP312F, ASP312H, ASP382F, ASP473F, ASP473H, ASP500F, ASP500H, ASP502F, ASP502H, GLN306F, GLN306H, GLN497F, GLN497H, GLN498F, GLN498H, GLU376F, GLU376H, GLU478F, GLU478H, GLY378F, GLY378H, HIS466F, HIS466H, ILE475F, ILE475H, LEU373F, LEU373H, LEU374F, LEU374H, LEU385F, LEU385H, LEU491F, LEU491H, LEU499F, LEU499H, LYS307F, LYS307H, LYS320H, LYS383F, LYS383H, LYS468F, LYS468H, LYS494F, LYS494H, LYS501F, LYS501H, PHE310F, PHE310H, PHE472F, PHE472H, PRO308F, PRO308H, PRO309F, PRO309H, PRO384F, PRO470F, PRO470H, SER458F, SER458H, SER469F, SER469H, SER474F, SER474H, SER503F, SER503H, THR317F, THR317H, THR380F, THR380H, THR386F, THR386H, TYR379F, TYR379H, TYR467F, TYR467H, VAL313F, VAL313H, VAL315F, VAL315H
• F-N: ALA440F, ALA444F, ARG430F, ARG439F, ARG67F, ASN271F, ASN272F, ASN392F, ASN532F, ASN64F, ASP445F, CYS297F, CYS443F, GLN50F, GLU58F, GLU62F, GLY441F, GLY46F, GLY59F, HIS187F, HIS397F, HIS431F, ILE57F, LEU427F, LEU530F, MET462F, PHE426F, PHE452F, PRO188F, PRO61F, SER273F, SER451F, SER47F, SER63F, THR298F, THR455F, THR464F, TRP423F, TRP442F, TYR135F, TYR138F, TYR141F, TYR295F, TYR299F, TYR300F, TYR446F, TYR511F, UNK1N, UNK2N, UNK3N, VAL60F
• G-O: ALA440G, ALA444G, ARG430G, ARG439G, ARG67G, ASN271G, ASN272G, ASN392G, ASN532G, ASN64G, ASP445G, CYS297G, CYS443G, GLN50G, GLU58G, GLU62G, GLY441G, GLY46G, GLY59G, HIS187G, HIS397G, HIS431G, ILE57G, LEU296G, LEU427G, LEU530G, MET462G, PHE426G, PHE452G, PRO188G, PRO61G, SER189G, SER273G, SER451G, SER47G, SER63G, THR298G, THR455G, THR464G, TRP423G, TRP442G, TYR135G, TYR138G, TYR141G, TYR295G, TYR299G, TYR300G, TYR343G, TYR446G, TYR511G, UNK1O, UNK2O, UNK3O, VAL60G
• H-P: ALA440H, ALA444H, ARG430H, ARG439H, ARG67H, ASN271H, ASN272H, ASN392H, ASN532H, ASN64H, ASP445H, CYS297H, CYS443H, GLN50H, GLU58H, GLU62H, GLY441H, GLY46H, GLY59H, HIS187H, HIS397H, HIS431H, ILE57H, LEU296H, LEU427H, LEU530H, MET462H, PHE426H, PHE452H, PRO188H, PRO61H, SER273H, SER451H, SER47H, SER63H, THR298H, THR455H, THR464H, TRP423H, TRP442H, TYR135H, TYR138H, TYR141H, TYR295H, TYR299H, TYR300H, TYR343H, TYR446H, TYR511H, UNK1P, UNK2P, UNK3P, VAL60H