1L2A

the crystal structure and catalytic mechanism of cellobiohydrolase cels, the major enzymatic component of the clostridium thermocellum cellulosome

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 117
  • Norm. En. per Res.: -1.6398
• 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-B	0.0	0.0	-14.6247	-14.6247	35	0	0	1015	0	6	7
A-D	-21.2117	9.698	-180.338	-191.8517	117	10	0	8873	2	40	39
A-E	-16.1161	-14.9741	-82.7876	-113.8778	70	1	0	3618	2	27	30
A-F	-4.3589	6.2047	-44.8559	-43.0102	37	8	0	2093	0	10	10
B-C	-12.5284	-9.2249	-91.4795	-113.2328	74	2	0	3890	1	29	30
B-D	0.0	-4.287	-68.4607	-72.7477	71	8	0	4959	0	5	5
B-E	0.0	0.0	-22.9667	-22.9667	47	0	0	1474	0	3	5
C-D	-7.4031	5.9308	-44.602	-46.0743	37	1	0	2012	0	10	12
C-E	-2.803	0.0	-17.2463	-20.0493	38	1	0	1144	0	6	7
C-F	-11.6121	10.3199	-162.382	-163.6743	111	14	0	8329	3	40	40
E-F	0.0	-4.3274	-54.0352	-58.3627	71	11	0	5070	0	5	6

Interface residues

• A-B: ALA314B, ALA394A, ARG161B, ARG375B, ASN134B, ASN136B, ASN169B, ASN372B, ASN464A, ASN507A, ASN509A, ASP165B, ASP471A, ASP498A, GLY163B, GLY316B, GLY502A, GLY506A, HIS168B, LYS463A, LYS467A, LYS468A, PRO135B, PRO166B, PRO508A, SER164B, SER173B, SER371B, THR315B, THR501A, THR503A, THR505A, TYR317B, TYR504A, VAL172B
• A-D: ALA279A, ALA279D, ALA281A, ALA281D, ALA287A, ALA288A, ALA361A, ALA361D, ALA367A, ALA367D, ARG375A, ARG375D, ARG540A, ARG540D, ASN268A, ASN268D, ASN372A, ASN372D, ASP365A, ASP365D, ASP376A, ASP376D, ASP459A, ASP459D, GLN274D, GLN363A, GLN363D, GLU273A, GLU273D, GLU452A, GLU456A, GLU456D, GLU539A, GLU539D, GLU542A, GLU542D, GLY275A, GLY275D, GLY277A, GLY277D, GLY373A, GLY373D, GLY458A, GLY458D, GLY543A, GLY543D, LEU455A, LEU455D, LYS269A, LYS269D, LYS272A, LYS272D, LYS276A, LYS276D, LYS286A, LYS369A, LYS369D, LYS374A, LYS374D, LYS382A, LYS382D, PHE355A, PHE355D, PHE366A, PHE366D, PRO368A, PRO368D, SER278A, SER278D, SER282A, SER282D, SER285A, SER285D, SER364A, SER364D, SER370A, SER370D, SER371A, SER371D, SER460A, SER460D, SER461A, SER461D, THR362A, THR362D, THR378A, THR378D, THR379A, THR379D, THR457A, THR457D, TRP266A, TRP266D, TRP270A, TRP270D, TRP358A, TRP358D, TRP377A, TRP377D, TRP541A, TRP541D, TYR265A, TYR265D, TYR381A, TYR381D, TYR453A, TYR453D, TYR454A, TYR454D, VAL264A, VAL280A, VAL280D, VAL283A, VAL284A, VAL284D, VAL359A, VAL359D
• A-E: ALA486A, ALA536E, ALA537E, ALA577A, ALA579A, ALA636A, ARG513A, ARG540E, ARG578A, ASN101E, ASN509A, ASP459E, ASP481A, ASP482A, ASP490A, GLN274E, GLN363E, GLU273E, GLU395A, GLU456E, GLU476A, GLU492A, GLU539E, GLU542E, GLU576A, GLU635A, GLY275E, GLY458E, GLY518A, GLY543E, GLY634A, HIS511A, ILE477A, ILE487A, LEU455E, LEU479A, LEU545E, LYS269E, LYS272E, LYS382E, LYS478A, LYS544E, LYS548E, PHE485A, PRO488A, PRO508A, PRO662E, SER460E, SER461E, SER489A, SER494A, SER516A, THR457E, THR484A, THR515A, THR519A, THR538E, THR659E, TRP266E, TRP270E, TRP358E, TRP541E, TYR381E, TYR453E, TYR454E, TYR480A, TYR517A, TYR660E, VAL512A, VAL514A
• A-F: ALA314F, ALA32A, ARG161F, ASN134F, ASN136F, ASN169F, ASN563A, ASP158F, ASP36A, ASP481A, ASP482A, GLY163F, GLY316F, GLY37A, GLY483A, LYS31A, LYS35A, LYS667A, PRO135F, PRO138F, PRO166F, PRO313F, PRO33A, PRO669A, SER132F, SER137F, SER164F, SER567A, THR30A, THR315F, THR34A, THR38A, TYR133F, TYR562A, TYR666A, VAL162F, VAL668A
• B-C: ALA394C, ALA486C, ALA536B, ALA537B, ALA577C, ALA579C, ALA630C, ALA636C, ARG513C, ARG540B, ARG578C, ASN101B, ASN509C, ASP459B, ASP481C, ASP482C, ASP490C, GLN274B, GLN363B, GLU273B, GLU395C, GLU456B, GLU476C, GLU492C, GLU539B, GLU542B, GLU576C, GLU635C, GLY275B, GLY458B, GLY518C, GLY543B, GLY634C, HIS511C, ILE477C, ILE487C, LEU455B, LEU479C, LEU545B, LYS269B, LYS272B, LYS276B, LYS382B, LYS478C, LYS544B, PHE485C, PRO488C, PRO508C, PRO637C, PRO662B, SER460B, SER461B, SER489C, SER494C, SER516C, THR457B, THR484C, THR515C, THR519C, THR538B, THR659B, TRP266B, TRP270B, TRP358B, TRP541B, TYR381B, TYR453B, TYR454B, TYR480C, TYR517C, TYR660B, VAL512C, VAL514C, VAL638C
• B-D: ALA308B, ALA308D, ALA415B, ALA415D, ALA424B, ALA424D, ASN404B, ASN404D, ASN507B, ASN507D, ASN509B, ASN509D, ASP310B, ASP310D, ASP498B, ASP498D, GLN309B, GLN309D, GLN496B, GLN496D, GLU386B, GLY307B, GLY307D, GLY416B, GLY416D, GLY422B, GLY422D, GLY502B, GLY502D, GLY506B, GLY506D, ILE306B, ILE306D, LYS305B, LYS305D, LYS412B, LYS412D, MET423B, MET423D, PHE420B, PHE420D, PRO414B, PRO414D, PRO497B, PRO497D, PRO508B, PRO508D, SER418B, SER418D, THR312B, THR312D, THR417B, THR417D, THR419B, THR419D, THR499B, THR499D, THR501B, THR501D, THR503B, THR503D, THR505B, THR505D, TRP500B, TRP500D, TYR413B, TYR413D, TYR421B, TYR421D, TYR504B, TYR504D
• B-E: ALA174B, ALA174E, ALA279B, ALA279E, ALA281B, ALA281E, ASN178B, ASN178E, ASN268B, ASN268E, ASP365B, ASP365E, GLY176B, GLY176E, GLY275B, GLY275E, GLY277B, GLY277E, LEU171B, LEU171E, LYS272B, LYS272E, LYS276B, LYS276E, LYS286B, LYS286E, LYS289B, LYS289E, LYS369B, LYS369E, PRO177B, PRO177E, SER173B, SER173E, SER278B, SER278E, SER282B, SER282E, SER285B, SER285E, TYR175B, TYR175E, VAL172B, VAL172E, VAL280E, VAL284B, VAL284E
• C-D: ALA314D, ALA32C, ARG161D, ASN134D, ASN136D, ASN169D, ASN563C, ASP158D, ASP165D, ASP36C, ASP481C, ASP482C, GLY163D, GLY37C, GLY483C, LYS31C, LYS35C, LYS667C, PRO135D, PRO166D, PRO313D, PRO33C, PRO669C, SER132D, SER137D, SER164D, SER567C, THR159D, THR30C, THR315D, THR34C, THR38C, TYR133D, TYR562C, TYR666C, VAL162D, VAL668C
• C-E: ALA314E, ALA394C, ARG375E, ASN134E, ASN136E, ASN169E, ASN372E, ASN464C, ASN507C, ASN509C, ASP165E, ASP170E, ASP471C, ASP498C, GLY163E, GLY316E, GLY502C, GLY506C, HIS168E, LYS463C, LYS467C, LYS468C, PRO135E, PRO166E, PRO508C, SER137E, SER164E, SER173E, SER371E, SER461C, THR315E, THR499C, THR501C, THR503C, THR505C, TYR317E, TYR504C, VAL172E
• C-F: ALA279C, ALA279F, ALA281C, ALA281F, ALA288C, ALA361C, ALA361F, ALA367C, ALA367F, ARG375C, ARG375F, ARG540C, ARG540F, ASN268C, ASN268F, ASN372C, ASN372F, ASP365C, ASP365F, ASP376C, ASP376F, ASP459C, ASP459F, GLN274F, GLN363C, GLN363F, GLU273C, GLU273F, GLU456C, GLU456F, GLU539C, GLU539F, GLU542C, GLU542F, GLY275C, GLY275F, GLY277C, GLY277F, GLY373C, GLY373F, GLY458C, GLY458F, GLY543C, GLY543F, LEU455C, LEU455F, LYS269C, LYS269F, LYS272C, LYS272F, LYS276C, LYS276F, LYS369C, LYS369F, LYS374C, LYS374F, LYS382C, LYS382F, PHE355C, PHE355F, PHE366C, PHE366F, PRO368C, PRO368F, SER278C, SER278F, SER282C, SER282F, SER285C, SER285F, SER364C, SER364F, SER370F, SER371C, SER371F, SER460C, SER460F, SER461C, SER461F, THR362C, THR362F, THR378C, THR378F, THR379C, THR379F, THR457C, THR457F, THR538C, TRP266C, TRP266F, TRP270C, TRP270F, TRP358C, TRP358F, TRP377C, TRP377F, TRP541C, TRP541F, TYR265C, TYR265F, TYR381C, TYR381F, TYR453F, TYR454C, TYR454F, VAL280C, VAL280F, VAL284C, VAL284F, VAL359C, VAL359F
• E-F: ALA308E, ALA308F, ALA415E, ALA415F, ALA424E, ALA424F, ASN404E, ASN404F, ASN507E, ASN507F, ASN509E, ASN509F, ASP310E, ASP310F, ASP498E, ASP498F, GLN309E, GLN309F, GLN496E, GLN496F, GLU386E, GLY307E, GLY307F, GLY416E, GLY416F, GLY422E, GLY422F, GLY502E, GLY502F, GLY506E, GLY506F, ILE306E, ILE306F, LYS305E, LYS305F, LYS412E, LYS412F, MET423E, MET423F, PHE420E, PHE420F, PRO414E, PRO414F, PRO497E, PRO497F, PRO508E, PRO508F, SER418E, SER418F, THR312E, THR312F, THR417E, THR417F, THR419E, THR419F, THR499E, THR499F, THR501E, THR501F, THR503E, THR503F, THR505E, THR505F, TRP500E, TRP500F, TYR413E, TYR413F, TYR421E, TYR421F, TYR504E, TYR504F