3HB7

the crystal structure of an isochorismatase-like hydrolase from alkaliphilus metalliredigens to 2.3a

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 60
  • Norm. En. per Res.: -6.3547
• 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	-4.5362	25.2866	-156.797	-136.0466	86	5	5	6781	0	24	21
A-B	-47.7045	-214.8622	-154.567	-417.1338	66	17	0	6022	17	78	39
A-D	-16.1317	-14.9511	-37.6067	-68.6895	32	7	2	2247	4	13	18
A-G	-8.197	-2.0605	-89.6169	-99.8744	36	1	3	3153	0	5	10
C-B	-11.9943	-12.373	-50.0612	-74.4284	31	4	2	2275	4	14	19
C-D	-40.0112	-226.98	-114.292	-381.2832	60	26	0	5793	16	79	27
B-D	-26.8675	25.1926	-167.218	-168.8928	86	9	5	7103	0	24	20
B-E	0.0	-2.5697	-0.4151	-2.9849	12	0	0	119	0	4	6
B-F	0.0	16.2914	-119.491	-103.1996	63	3	1	5366	0	15	15
B-G	0.0	12.0623	-3.3536	8.7087	15	0	0	269	0	8	16
E-F	-26.2589	11.2948	-259.103	-274.0671	110	18	7	10862	0	37	29
G-H	-13.1829	27.4104	-164.841	-150.6135	91	5	7	7359	0	27	25

Interface residues

• A-C: ALA103A, ALA103C, ALA134A, ALA134C, ALA137A, ALA137C, ALA139A, ALA139C, ALA141A, ALA141C, ARG131A, ARG131C, ARG97A, ARG97C, ARG98A, ARG98C, ASN127A, ASN127C, ASN140A, ASN140C, ASN164A, ASN164C, ASP108A, ASP108C, ASP136A, ASP136C, ASP165A, ASP165C, CYS129A, CYS129C, GLU157A, GLU157C, GLU160A, GLU160C, GLY162A, GLY162C, HIS104A, HIS104C, HIS58A, HIS58C, HIS71C, HIS99A, HIS99C, ILE168A, ILE168C, LEU138A, LEU138C, LEU163A, LEU163C, LEU166A, LEU166C, LEU70C, LYS112A, LYS112C, LYS154A, LYS154C, PHE102A, PHE102C, PHE169A, PHE169C, SER100A, SER100C, SER132A, SER132C, SER153A, SER153C, SER167A, THR126A, THR126C, THR133A, THR133C, THR135A, THR135C, THR155C, THR170A, THR170C, TRP125A, TRP125C, TYR142A, TYR142C, TYR161A, TYR161C, VAL128A, VAL128C, VAL130A, VAL130C
• A-B: ALA103A, ALA103B, ALA57A, ALA57B, ALA63A, ARG59A, ARG59B, ARG97A, ARG97B, ARG98A, ARG98B, ASN140B, ASN61A, ASP106A, ASP106B, ASP108A, ASP108B, ASP62A, ASP90A, ASP90B, GLN95A, GLN95B, GLU113A, GLU113B, GLU114A, GLU114B, GLU89B, GLU91A, GLU91B, GLY115A, GLY115B, HIS104A, HIS104B, HIS50A, HIS50B, HIS58A, HIS58B, ILE116A, ILE116B, ILE93A, ILE93B, LEU107A, LEU107B, LEU109A, LEU109B, LEU111A, LEU111B, LYS112A, LYS112B, LYS60A, LYS60B, LYS74A, LYS74B, LYS96A, LYS96B, PHE102A, PHE102B, THR105A, THR105B, TYR110A, TYR110B, TYR92A, TYR92B, VAL52B, VAL94A, VAL94B
• A-D: ALA137A, ALA137D, ALA139A, ALA139D, ALA141A, ALA141D, ASN140A, ASN140D, ASP108A, ASP108D, ASP136A, ASP136D, GLU113A, GLU113D, GLU114A, GLY115A, ILE116A, ILE116D, LEU109A, LEU109D, LEU111A, LEU111D, LEU138A, LEU138D, LYS112A, LYS112D, PHE102A, PHE102D, TYR110A, TYR110D, TYR142A, TYR142D
• A-G: ALA181G, ALA2G, ALA63A, ARG44G, ARG66A, ARG68A, ASN61A, ASP176G, ASP48G, ASP62A, ASP64A, GLN177G, GLN180G, GLU183G, HIS4G, ILE145G, ILE168G, ILE179G, ILE49G, LEU147G, LYS143G, LYS171G, PHE169G, PHE65A, PRO69A, SER167G, THR118G, THR170G, THR174G, TRP182G, TRP40G, TYR178G, VAL120G, VAL144G, VAL172G, VAL67A
• C-B: ALA137B, ALA137C, ALA139B, ALA139C, ALA141B, ALA141C, ASN140B, ASN140C, ASP108B, ASP108C, ASP136B, ASP136C, GLU113B, GLU113C, GLU114B, GLY115B, GLY115C, LEU109B, LEU109C, LEU111B, LEU111C, LEU138B, LEU138C, LYS112B, LYS112C, PHE102B, PHE102C, TYR110B, TYR110C, TYR142B, TYR142C
• C-D: ALA103C, ALA103D, ALA57C, ALA57D, ARG59C, ARG59D, ARG97C, ARG97D, ARG98C, ARG98D, ASP106C, ASP106D, ASP108C, ASP108D, ASP90C, ASP90D, GLN95C, GLN95D, GLU113C, GLU113D, GLU114C, GLU114D, GLU91C, GLU91D, GLY115C, GLY115D, HIS104C, HIS104D, HIS50C, HIS50D, HIS58C, HIS58D, ILE116C, ILE116D, ILE93C, ILE93D, LEU107C, LEU107D, LEU109C, LEU109D, LEU111C, LEU111D, LYS112C, LYS112D, LYS60C, LYS60D, LYS74C, LYS74D, LYS96C, LYS96D, PHE102C, PHE102D, THR105C, THR105D, TYR110C, TYR110D, TYR92C, TYR92D, VAL94C, VAL94D
• B-D: ALA103B, ALA103D, ALA134B, ALA134D, ALA137B, ALA137D, ALA139B, ALA139D, ALA141B, ALA141D, ARG131B, ARG131D, ARG68D, ARG97B, ARG97D, ARG98B, ARG98D, ASN127B, ASN127D, ASN140B, ASN140D, ASN164B, ASN164D, ASP108B, ASP108D, ASP136B, ASP136D, ASP165B, ASP165D, CYS129B, CYS129D, GLU157B, GLU157D, GLU160B, GLU160D, GLY162B, GLY162D, HIS104B, HIS104D, HIS58B, HIS58D, HIS71D, HIS99B, HIS99D, ILE168B, ILE168D, LEU138B, LEU138D, LEU163B, LEU166B, LEU166D, LEU70D, LYS112B, LYS112D, LYS154B, LYS154D, PHE102B, PHE102D, PHE169B, PHE169D, SER100B, SER100D, SER132B, SER132D, SER153B, SER153D, THR126B, THR126D, THR133B, THR133D, THR135B, THR135D, THR155B, THR155D, THR170B, THR170D, TRP125B, TRP125D, TYR142B, TYR142D, TYR161B, TYR161D, VAL128B, VAL128D, VAL130B, VAL130D
• B-E: GLN35B, GLU157E, GLU18B, GLU84B, ILE31B, LEU70E, LYS154E, PRO83B, THR155E, TRP77B, TYR161E, TYR86B
• B-F: ALA181F, ALA20B, ALA72B, ARG23B, ASN13B, ASN164F, ASP149F, ASP14B, ASP165F, ASP176F, ASP80B, GLN177F, GLN180F, GLU160F, GLU183F, GLU18B, GLU84B, GLY162F, GLY17B, GLY75B, GLY78B, HIS159F, HIS71B, ILE145F, ILE168F, ILE179F, ILE82B, LEU138F, LEU147F, LEU163F, LEU166F, LEU22B, LEU70B, LYS143F, LYS171F, LYS19B, LYS60B, LYS74B, PHE15B, PHE169F, PHE81B, PRO21B, PRO69B, PRO83B, SER148F, SER167F, SER79B, THR118F, THR146F, THR170F, THR174F, THR76B, TRP182F, TRP77B, TYR142F, TYR161F, TYR178F, TYR86B, VAL144F, VAL16B, VAL172F, VAL175F, VAL73B
• B-G: ASP176G, ASP47B, ASP90B, GLN177G, GLN180G, GLU113B, GLU114B, GLU183G, GLU45B, GLY46B, HIS50B, ILE179G, LYS36G, LYS3B, TYR110B
• E-F: ALA103E, ALA103F, ALA134E, ALA134F, ALA137E, ALA137F, ALA139E, ALA139F, ALA141E, ALA141F, ALA195E, ALA20F, ALA63F, ARG131E, ARG131F, ARG23F, ARG66F, ARG68F, ARG97E, ARG97F, ARG98E, ARG98F, ASN127E, ASN127F, ASN140E, ASN140F, ASN164E, ASN164F, ASN197E, ASP108E, ASP108F, ASP136E, ASP136F, ASP165E, ASP165F, ASP194E, ASP64F, CYS129E, CYS129F, GLN196E, GLU157E, GLU157F, GLU160E, GLU160F, GLY162E, GLY162F, GLY191E, GLY192E, GLY193E, HIS104E, HIS104F, HIS58E, HIS58F, HIS71F, HIS99E, HIS99F, ILE168E, ILE168F, LEU138E, LEU138F, LEU163E, LEU163F, LEU166E, LEU166F, LEU22F, LEU70F, LYS112E, LYS112F, LYS143E, LYS154E, LYS154F, LYS171E, LYS198E, PHE102E, PHE102F, PHE169E, PHE169F, PHE65F, PRO21F, PRO69F, SER100E, SER100F, SER132E, SER132F, SER153E, SER153F, SER167E, THR126E, THR126F, THR133E, THR133F, THR135E, THR135F, THR155F, THR170E, THR170F, TRP125E, TRP125F, TRP189E, TYR142E, TYR142F, TYR161E, TYR161F, VAL128E, VAL128F, VAL130E, VAL130F, VAL144E, VAL199E, VAL67F
• G-H: ALA103G, ALA103H, ALA134G, ALA134H, ALA137G, ALA137H, ALA139G, ALA139H, ALA141G, ALA141H, ALA63G, ARG131G, ARG131H, ARG66G, ARG68G, ARG97G, ARG97H, ARG98G, ARG98H, ASN127G, ASN127H, ASN140G, ASN140H, ASN164G, ASN164H, ASP108G, ASP108H, ASP136G, ASP136H, ASP165G, ASP165H, ASP64G, CYS129G, CYS129H, GLU157G, GLU157H, GLU160G, GLU160H, GLY162G, GLY162H, HIS104G, HIS104H, HIS58G, HIS58H, HIS99G, HIS99H, ILE168G, ILE168H, LEU138G, LEU138H, LEU163G, LEU163H, LEU166G, LEU166H, LYS112G, LYS112H, LYS143H, LYS154G, LYS154H, PHE102G, PHE102H, PHE169G, PHE169H, SER100G, SER100H, SER132G, SER132H, SER153G, SER153H, SER167G, SER167H, THR126G, THR126H, THR133G, THR133H, THR135G, THR135H, THR170G, THR170H, TRP125G, TRP125H, TYR142G, TYR142H, TYR161G, TYR161H, VAL128G, VAL128H, VAL130G, VAL130H, VAL144H, VAL67G