3BB1

crystal structure of toc34 from pisum sativum in complex with mg2+ and gmppnp

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 127
  • Norm. En. per Res.: -3.2527
• Hub Node: A(3)

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	-54.058	-95.4778	-241.032	-390.5677	121	23	4	10121	7	23	26
A-C	0.0	7.6004	-0.1145	7.4859	3	0	0	12	0	0	1
A-D	-29.8743	-38.4719	-99.4589	-167.8051	54	8	0	4019	3	13	7
B-C	-33.3964	-28.2538	-103.884	-165.5342	56	6	0	4035	2	15	6
B-D	0.0	0.7632	-38.0604	-37.2972	38	13	0	2001	0	12	11
C-D	-46.5172	-51.2003	-269.912	-367.6295	124	16	4	10531	4	24	29
C-E	0.0	23.2104	-23.8606	-0.6502	47	5	0	1421	0	9	8
C-F	-19.6808	-16.1464	-57.2652	-93.0924	50	3	0	2612	2	11	14
D-E	-9.8546	-18.9492	-63.368	-92.1718	54	3	0	2941	2	16	20
D-F	0.0	0.0	-39.7416	-39.7416	33	2	0	1836	0	4	9
E-F	-36.9226	-58.7433	-298.709	-394.3749	124	18	4	11025	5	26	27
E-G	0.0	12.4062	-0.5533	11.8528	2	0	0	32	0	0	1
E-H	-13.1304	-29.8578	-87.6096	-130.5978	52	2	0	3650	1	13	6
F-G	-27.8899	-35.3963	-92.3359	-155.6221	57	6	0	3806	2	13	7
F-H	-33.07	48.6766	-72.0905	-56.4839	44	6	0	3073	0	20	22
G-H	-63.4219	-53.678	-295.998	-413.0979	127	26	4	11530	3	24	30

Interface residues

• A-B: ALA131A, ALA131B, ALA184A, ALA184B, ARG128A, ARG128B, ARG133A, ARG133B, ARG181A, ARG181B, ARG214A, ARG63A, ARG63B, ASN136A, ASN136B, ASN211A, ASN211B, ASN57A, ASP130A, ASP130B, ASP135A, ASP135B, ASP138A, ASP138B, ASP170A, ASP170B, GLN165B, GLN71A, GLN71B, GLU176A, GLU176B, GLU183A, GLU210B, GLU73A, GLU99A, GLU99B, GLY100A, GLY100B, GLY101A, GLY101B, GLY171A, GLY171B, GLY213A, GLY213B, GLY48A, GLY48B, GLY49A, GLY49B, GLY51A, GLY51B, GLY74A, GLY74B, GLY96A, GLY96B, HIS163A, HIS163B, ILE67A, ILE67B, ILE98A, ILE98B, LEU129A, LEU129B, LEU137A, LEU137B, LEU140A, LEU140B, LEU172A, LEU172B, LYS139A, LYS139B, LYS180A, LYS180B, LYS47A, LYS47B, LYS52A, LYS52B, PHE166A, PHE166B, PHE177A, PHE177B, PHE178A, PHE178B, PHE70A, PHE70B, PRO168A, PRO168B, PRO169A, PRO169B, PRO173A, PRO173B, PRO69A, PRO69B, PRO95A, SER167A, SER167B, SER179A, SER179B, SER182A, SER182B, SER212A, SER212B, SER53B, SER54A, SER54B, SER66B, SER68A, SER68B, SER72A, SER72B, THR162A, THR162B, TYR102A, TYR102B, TYR132A, TYR132B, TYR174A, VAL134A, VAL134B, VAL188A, VAL50A, VAL50B
• A-C: ASP170A, ASP170C, GLY171A
• A-D: ALA164A, ALA85D, ARG63D, ARG82D, ARG84D, ARG9D, ASN15D, ASN216A, ASN218A, ASN227A, ASN57D, ASP170A, ASP175A, ASP219A, CYS215A, GLN165A, GLN22D, GLU176A, GLU62D, GLY10D, GLY13D, GLY171A, GLY228A, GLY61D, GLY86D, ILE14D, ILE229A, ILE60D, LEU172A, LEU225A, LEU26D, LYS217A, LYS33D, PHE166A, PHE178A, PHE17D, PHE87D, PRO168A, PRO169A, PRO173A, PRO226A, SER12D, SER167A, SER179A, SER220A, SER83D, THR16D, TRP11D, TYR174A, VAL224A, VAL64D, VAL65D, VAL80D, VAL8D
• B-C: ALA164C, ALA85B, ARG214C, ARG63B, ARG82B, ARG84B, ARG9B, ASN15B, ASN216C, ASN218C, ASN227C, ASN57B, ASP170C, ASP175C, ASP219C, CYS215C, GLN165C, GLN22B, GLU176C, GLU210C, GLU62B, GLY10B, GLY13B, GLY171C, GLY228C, GLY61B, GLY86B, ILE14B, ILE229C, ILE60B, LEU172C, LEU225C, LEU26B, LYS217C, LYS33B, PHE166C, PHE177C, PHE178C, PHE17B, PHE87B, PRO168C, PRO169C, PRO173C, PRO226C, SER12B, SER167C, SER179C, SER220C, SER83B, THR16B, TRP11B, TYR174C, VAL224C, VAL64B, VAL65B, VAL8B
• B-D: ALA18B, ALA18D, ALA20B, ARG214B, ARG214D, ARG63B, ARG63D, ASN211B, ASN216B, ASN216D, ASP221B, ASP221D, CYS215B, CYS215D, GLN165B, GLN165D, GLU210B, GLU222B, GLU222D, GLY213B, GLY213D, GLY61B, ILE232B, ILE67B, LYS223B, LYS223D, PHE17B, PRO19B, PRO19D, SER212B, SER212D, SER220B, SER58B, THR16B, THR16D, TRP231B, VAL224B, VAL224D
• C-D: ALA131C, ALA131D, ALA184C, ALA184D, ARG128C, ARG128D, ARG133C, ARG133D, ARG181C, ARG181D, ARG214C, ARG214D, ARG63C, ARG63D, ASN136C, ASN136D, ASN211C, ASN211D, ASN57D, ASP130C, ASP130D, ASP135C, ASP135D, ASP138C, ASP138D, ASP170C, ASP170D, GLN187C, GLN187D, GLN71C, GLN71D, GLU176C, GLU176D, GLU183C, GLU210C, GLU210D, GLU73C, GLU73D, GLU99C, GLU99D, GLY100C, GLY100D, GLY101C, GLY101D, GLY171C, GLY171D, GLY213C, GLY213D, GLY48C, GLY48D, GLY49C, GLY49D, GLY51C, GLY51D, GLY74C, GLY96C, GLY96D, HIS163C, HIS163D, ILE103C, ILE67C, ILE67D, ILE98C, ILE98D, LEU129C, LEU129D, LEU137C, LEU137D, LEU140C, LEU140D, LEU172C, LEU172D, LEU185C, LYS139C, LYS139D, LYS180C, LYS180D, LYS47C, LYS47D, LYS52C, LYS52D, PHE166C, PHE166D, PHE177C, PHE177D, PHE178C, PHE178D, PHE70C, PHE70D, PRO168C, PRO168D, PRO169C, PRO169D, PRO173C, PRO173D, PRO69C, PRO69D, PRO95D, SER167C, SER167D, SER179C, SER179D, SER182C, SER182D, SER212C, SER212D, SER53C, SER53D, SER54C, SER54D, SER68C, SER68D, SER72C, SER72D, THR162C, THR162D, TYR102C, TYR102D, TYR132C, TYR132D, VAL134C, VAL134D, VAL50C, VAL50D
• C-E: ALA142C, ALA142E, ALA144C, ALA144E, ALA193C, ALA193E, ASN104C, ASN104E, ASN109C, ASN109E, ASN136C, ASN136E, ASP105C, ASP105E, ASP147C, ASP147E, ASP258C, ASP258E, GLU99C, GLU99E, GLY100C, GLY100E, GLY101C, GLY101E, GLY192C, GLY192E, ILE103C, ILE103E, LEU137C, LEU140C, LEU140E, LYS112C, LYS112E, LYS139C, LYS139E, LYS143C, LYS143E, MET106C, MET106E, SER191C, SER191E, SER194C, SER194E, TYR102C, TYR102E, VAL141C, VAL141E
• C-F: ALA142C, ALA144C, ALA144F, ALA193C, ALA193F, ARG133C, ARG190C, ASN104F, ASN109F, ASN136C, ASN136F, ASP105F, ASP135C, ASP138C, ASP147F, GLN187C, GLU183C, GLU99F, GLY100F, GLY101C, GLY101F, GLY192C, GLY192F, ILE103C, ILE103F, ILE257F, ILE98F, LEU108F, LEU137C, LEU140C, LEU140F, LEU195C, LYS112F, LYS139C, LYS139F, LYS143C, LYS143F, LYS151C, LYS196C, MET106F, SER191C, SER191F, SER194C, SER194F, THR146F, TYR102C, TYR102F, VAL134C, VAL141C, VAL188C
• D-E: ALA142E, ALA144D, ALA144E, ALA193D, ALA193E, ARG190E, ASN104D, ASN109D, ASN136D, ASN136E, ASP105D, ASP135E, ASP138E, ASP147D, ASP258D, GLN187E, GLU183E, GLU99D, GLY100D, GLY101D, GLY150D, GLY192D, GLY192E, ILE103D, ILE103E, ILE257D, ILE98D, LEU108D, LEU137E, LEU140D, LEU140E, LEU195E, LEU256D, LEU97D, LYS112D, LYS139D, LYS139E, LYS143D, LYS143E, LYS151D, LYS151E, LYS196E, LYS197E, MET106D, SER148D, SER191D, SER191E, SER194D, SER194E, THR146D, TYR102D, VAL134E, VAL141E, VAL188E
• D-F: ALA107D, ALA107F, ARG76D, ARG76F, ASN104D, ASN104F, ASN109D, ASN109F, ASP105F, GLN71D, GLN71F, GLU73D, GLU73F, GLU99D, GLU99F, GLY100D, GLY100F, GLY101D, GLY74D, GLY74F, ILE110D, ILE110F, MET106D, MET106F, PRO75D, PRO75F, PRO95F, SER113D, SER113F, SER72D, SER72F, TYR102D, TYR102F
• E-F: ALA131E, ALA131F, ALA184E, ALA184F, ARG128E, ARG128F, ARG133E, ARG133F, ARG181E, ARG181F, ARG214E, ARG214F, ARG63E, ARG63F, ASN136E, ASN136F, ASN211E, ASN211F, ASP130E, ASP130F, ASP135E, ASP135F, ASP138E, ASP138F, ASP170E, ASP170F, ASP175E, GLN71E, GLN71F, GLU176E, GLU176F, GLU183E, GLU210F, GLU73E, GLU73F, GLU99E, GLU99F, GLY100E, GLY100F, GLY101E, GLY101F, GLY171E, GLY171F, GLY213E, GLY213F, GLY48E, GLY48F, GLY49E, GLY49F, GLY51E, GLY51F, GLY74E, GLY96E, GLY96F, HIS163E, HIS163F, ILE103E, ILE103F, ILE67E, ILE67F, ILE98E, ILE98F, LEU129E, LEU129F, LEU137E, LEU137F, LEU140E, LEU140F, LEU172E, LEU172F, LEU185E, LYS139E, LYS139F, LYS180E, LYS180F, LYS47E, LYS47F, LYS52E, LYS52F, PHE166E, PHE166F, PHE177E, PHE177F, PHE178E, PHE178F, PHE70E, PHE70F, PRO168E, PRO168F, PRO169E, PRO169F, PRO173E, PRO173F, PRO69E, PRO69F, SER167E, SER167F, SER179E, SER179F, SER182E, SER182F, SER212E, SER212F, SER53E, SER53F, SER54E, SER54F, SER66E, SER66F, SER68E, SER68F, SER72E, SER72F, THR162E, THR162F, TYR102E, TYR102F, TYR132E, TYR132F, TYR174E, VAL134E, VAL134F, VAL50E, VAL50F
• E-G: ASP170E, ASP170G
• E-H: ALA164E, ALA85H, ARG63H, ARG82H, ARG84H, ARG9H, ASN15H, ASN216E, ASN218E, ASN227E, ASN57H, ASP170E, ASP175E, ASP219E, CYS215E, GLN165E, GLN22H, GLU176E, GLU62H, GLY10H, GLY13H, GLY171E, GLY228E, GLY61H, GLY86H, ILE14H, ILE229E, ILE60H, LEU172E, LEU225E, LEU26H, LYS217E, LYS33H, PHE166E, PHE178E, PHE17H, PRO168E, PRO169E, PRO173E, PRO226E, SER12H, SER167E, SER179E, SER220E, SER83H, THR16H, TRP11H, TYR174E, VAL224E, VAL64H, VAL65H, VAL8H
• F-G: ALA164G, ALA85F, ARG63F, ARG82F, ARG84F, ARG9F, ASN15F, ASN216G, ASN218G, ASN227G, ASN57F, ASP170G, ASP175G, ASP219G, CYS215G, GLN165G, GLN22F, GLU176G, GLU62F, GLY10F, GLY13F, GLY171G, GLY213F, GLY228G, GLY30F, GLY61F, GLY86F, ILE14F, ILE229G, ILE60F, LEU172G, LEU225G, LEU26F, LYS217G, LYS33F, PHE166G, PHE177G, PHE178G, PHE17F, PHE87F, PRO168G, PRO169G, PRO173G, PRO226G, SER12F, SER167G, SER179G, SER220G, SER83F, THR16F, TRP11F, TYR174G, VAL224G, VAL64F, VAL65F, VAL80F, VAL8F
• F-H: ALA18F, ALA18H, ARG214F, ARG214H, ARG63F, ARG63H, ASN15F, ASN15H, ASN216F, ASN216H, ASN218F, ASN218H, ASP219F, ASP219H, ASP221F, ASP221H, CYS215F, CYS215H, GLN165H, GLN22H, GLU222F, GLU222H, GLU62F, GLU62H, GLY13H, GLY213F, GLY213H, GLY61F, GLY61H, LYS217F, LYS217H, LYS223F, LYS223H, PHE17F, PHE17H, PRO19F, PRO19H, SER212H, SER220F, SER220H, THR16F, THR16H, VAL224F, VAL224H
• G-H: ALA131G, ALA131H, ALA184G, ALA184H, ARG128G, ARG128H, ARG133G, ARG133H, ARG181G, ARG181H, ARG214G, ARG214H, ARG63H, ASN136G, ASN136H, ASN211G, ASN211H, ASN57G, ASP130G, ASP130H, ASP135G, ASP135H, ASP138G, ASP138H, ASP170G, ASP170H, GLN71G, GLN71H, GLU176G, GLU176H, GLU183G, GLU210G, GLU210H, GLU73G, GLU73H, GLU99G, GLU99H, GLY100G, GLY100H, GLY101G, GLY101H, GLY171G, GLY171H, GLY213G, GLY213H, GLY48G, GLY48H, GLY49G, GLY49H, GLY51G, GLY51H, GLY74G, GLY74H, GLY96G, GLY96H, HIS163G, HIS163H, ILE103G, ILE67G, ILE67H, ILE98G, ILE98H, LEU129G, LEU129H, LEU137G, LEU137H, LEU140G, LEU140H, LEU172G, LEU172H, LEU185G, LYS139G, LYS139H, LYS180G, LYS180H, LYS47G, LYS47H, LYS52G, LYS52H, PHE166G, PHE166H, PHE177G, PHE177H, PHE178G, PHE178H, PHE70G, PHE70H, PRO168G, PRO168H, PRO169G, PRO169H, PRO173G, PRO173H, PRO69G, PRO69H, PRO95H, SER167G, SER167H, SER179G, SER179H, SER182G, SER182H, SER212G, SER212H, SER53G, SER53H, SER54G, SER54H, SER66G, SER66H, SER68G, SER68H, SER72G, SER72H, THR162G, THR162H, TYR102G, TYR102H, TYR132G, TYR132H, TYR174G, TYR174H, VAL134G, VAL134H, VAL188G, VAL50G, VAL50H