3B05

crystal structure of sulfolobus shibatae isopentenyl diphosphate isomerase in complex with reduced fmn and ipp at 2.2a resolution.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 143
  • Norm. En. per Res.: -4.0784
• 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	-57.7732	-9.9571	-480.396	-548.1263	143	9	14	18110	1	33	33
A-C	0.0	0.0	-0.0033	-0.0033	4	0	0	3	0	2	1
A-D	-66.6532	-24.4825	-492.081	-583.2168	143	10	14	18251	1	33	33
B-C	-62.2436	-8.5495	-474.883	-545.676	142	12	14	18040	1	33	33
B-D	0.0	0.0	-0.0031	-0.0031	4	0	0	3	0	2	1
C-D	-64.3616	-22.9167	-480.491	-567.7692	143	12	14	18170	1	33	33

Interface residues

• A-B: ALA159A, ALA175A, ALA204A, ALA241A, ALA244A, ALA256A, ALA283B, ALA287B, ALA323B, ALA324B, ALA351A, ALA351B, ARG277B, ARG315B, ARG354A, ARG365B, ASN157A, ASN197A, ASN246A, ASN30B, ASP233A, ASP249A, ASP281B, ASP31B, GLN160A, GLN164A, GLN172A, GLN220A, GLN312B, GLN37B, GLU161A, GLU168A, GLU170A, GLU177A, GLU194A, GLU202A, GLU242A, GLU260A, GLU320B, GLU349A, GLU349B, GLU352A, GLU352B, GLU362B, GLU46B, GLY196A, GLY198A, GLY219A, GLY251A, GLY279B, GLY329B, GLY345A, GLY345B, GLY355A, GLY38B, GLY41B, HIS155A, HIS36B, ILE173A, ILE199A, ILE226A, ILE317B, ILE318B, ILE33B, ILE341B, ILE343B, ILE356B, ILE42B, ILE47B, LEU131A, LEU156A, LEU176A, LEU179A, LEU206A, LEU207A, LEU248A, LEU280B, LEU288B, LEU321B, LEU327B, LEU336B, LEU344B, LEU347A, LEU347B, LEU34B, LEU358B, LYS178A, LYS193A, LYS240A, LYS245A, LYS284B, LYS316B, LYS322B, LYS346A, LYS346B, LYS348A, LYS348B, MET128A, MET201A, MET259B, MET325B, MET326B, PHE163A, PHE247A, PHE28A, PHE313B, PHE319B, PHE39B, PHE44B, PRO129A, PRO158A, PRO169A, PRO253A, PRO40B, SER195A, SER200A, SER218A, SER243A, SER257A, SER278B, SER340B, SER359B, SER43B, SER45B, THR203A, THR217A, THR328B, THR339B, TRP239A, TRP250A, TRP350A, TYR171A, TYR174A, TYR210A, TYR353A, TYR361B, VAL132A, VAL154A, VAL162A, VAL192A, VAL252A, VAL342B, VAL35B
• A-C: GLU349A, GLU349C, LYS348A, LYS348C
• A-D: ALA159D, ALA175D, ALA204D, ALA241D, ALA244D, ALA256D, ALA283A, ALA323A, ALA324A, ALA351A, ALA351D, ARG277A, ARG315A, ARG354D, ARG365A, ASN157D, ASN197D, ASN246D, ASN30A, ASP233D, ASP249D, ASP281A, ASP31A, GLN160D, GLN164D, GLN172D, GLN220D, GLN312A, GLN37A, GLU161D, GLU168D, GLU170D, GLU177D, GLU194D, GLU202D, GLU242D, GLU260D, GLU320A, GLU349A, GLU349D, GLU352A, GLU352D, GLU362A, GLU46A, GLY196D, GLY198D, GLY219D, GLY251D, GLY279A, GLY329A, GLY345A, GLY345D, GLY355D, GLY38A, GLY41A, HIS155D, HIS36A, ILE173D, ILE199D, ILE226D, ILE317A, ILE318A, ILE33A, ILE341A, ILE343A, ILE356A, ILE42A, ILE47A, LEU131D, LEU156D, LEU176D, LEU179D, LEU206D, LEU207D, LEU248D, LEU280A, LEU288A, LEU321A, LEU327A, LEU336A, LEU344A, LEU347A, LEU347D, LEU34A, LEU358A, LYS193D, LYS205D, LYS240D, LYS245D, LYS284A, LYS316A, LYS322A, LYS346A, LYS346D, LYS348A, LYS348D, MET128D, MET201D, MET259A, MET325A, MET326A, PHE163D, PHE247D, PHE28D, PHE313A, PHE314A, PHE319A, PHE39A, PHE44A, PRO129D, PRO158D, PRO169D, PRO253D, PRO40A, SER195D, SER200D, SER218D, SER243D, SER257D, SER278A, SER340A, SER359A, SER43A, SER45A, THR203D, THR217D, THR328A, THR339A, TRP239D, TRP250D, TRP350D, TYR171D, TYR174D, TYR210D, TYR353D, TYR361A, VAL132D, VAL154D, VAL162D, VAL192D, VAL252D, VAL342A, VAL35A
• B-C: ALA159B, ALA175B, ALA204B, ALA241B, ALA244B, ALA256B, ALA283C, ALA323C, ALA324C, ALA351B, ALA351C, ARG277C, ARG315C, ARG354B, ARG365C, ASN157B, ASN197B, ASN246B, ASN30C, ASP233B, ASP249B, ASP281C, ASP31C, GLN160B, GLN164B, GLN172B, GLN220B, GLN312C, GLN37C, GLU161B, GLU168B, GLU170B, GLU177B, GLU194B, GLU202B, GLU242B, GLU260B, GLU320C, GLU349B, GLU349C, GLU352B, GLU352C, GLU362C, GLU46C, GLY196B, GLY198B, GLY219B, GLY251B, GLY279C, GLY329C, GLY345B, GLY345C, GLY355B, GLY38C, GLY41C, HIS155B, HIS36C, ILE173B, ILE199B, ILE226B, ILE317C, ILE318C, ILE33C, ILE341C, ILE343C, ILE356C, ILE42C, ILE47C, LEU131B, LEU156B, LEU176B, LEU179B, LEU206B, LEU207B, LEU248B, LEU280C, LEU288C, LEU321C, LEU327C, LEU336C, LEU344C, LEU347B, LEU347C, LEU34C, LEU358C, LYS193B, LYS240B, LYS245B, LYS284C, LYS316C, LYS322C, LYS346B, LYS346C, LYS348B, LYS348C, MET128B, MET201B, MET259C, MET325C, MET326C, PHE163B, PHE247B, PHE28B, PHE313C, PHE314C, PHE319C, PHE39C, PHE44C, PRO129B, PRO158B, PRO169B, PRO253B, PRO40C, SER195B, SER200B, SER218B, SER243B, SER257B, SER278C, SER340C, SER359C, SER43C, SER45C, THR203B, THR217B, THR328C, THR339C, TRP239B, TRP250B, TRP350B, TYR171B, TYR174B, TYR210B, TYR353B, TYR361C, VAL132B, VAL154B, VAL162B, VAL192B, VAL252B, VAL342C, VAL35C
• B-D: GLU349B, GLU349D, LYS348B, LYS348D
• C-D: ALA159C, ALA175C, ALA204C, ALA241C, ALA244C, ALA256C, ALA283D, ALA323D, ALA324D, ALA351C, ALA351D, ARG277D, ARG315D, ARG354C, ARG365D, ASN157C, ASN197C, ASN238C, ASN246C, ASN30D, ASP233C, ASP249C, ASP281D, ASP31D, GLN160C, GLN164C, GLN172C, GLN220C, GLN312D, GLN37D, GLU161C, GLU168C, GLU170C, GLU177C, GLU194C, GLU202C, GLU242C, GLU260C, GLU320D, GLU349C, GLU349D, GLU352C, GLU352D, GLU362D, GLU46D, GLY196C, GLY198C, GLY219C, GLY251C, GLY279D, GLY329D, GLY345C, GLY345D, GLY355C, GLY38D, GLY41D, HIS155C, HIS36D, ILE173C, ILE199C, ILE226C, ILE317D, ILE318D, ILE33D, ILE341D, ILE343D, ILE356D, ILE42D, ILE47D, LEU131C, LEU156C, LEU176C, LEU179C, LEU206C, LEU207C, LEU248C, LEU280D, LEU288D, LEU321D, LEU327D, LEU336D, LEU344D, LEU347C, LEU347D, LEU34D, LEU358D, LYS193C, LYS240C, LYS245C, LYS284D, LYS316D, LYS322D, LYS346C, LYS346D, LYS348C, LYS348D, MET128C, MET201C, MET259D, MET325D, MET326D, PHE163C, PHE247C, PHE28C, PHE313D, PHE319D, PHE39D, PHE44D, PRO129C, PRO158C, PRO169C, PRO253C, PRO40D, SER195C, SER200C, SER218C, SER243C, SER257C, SER278D, SER340D, SER359D, SER43D, SER45D, THR203C, THR217C, THR328D, THR339D, TRP239C, TRP250C, TRP350C, TYR171C, TYR174C, TYR210C, TYR353C, TYR361D, VAL132C, VAL154C, VAL162C, VAL192C, VAL252C, VAL32D, VAL342D, VAL35D