3NDZ

the structure of the catalytic and carbohydrate binding domain of endoglucanase d from clostridium cellulovorans bound to cellotriose

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: A-G
  • Int. Res.: 48
  • Norm. En. per Res.: -2.6133
• Hub Node: A(5)

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-E	-35.5772	0.0	-144.604	-180.1812	70	9	0	5885	0	0	2
A-F	0.0	0.0	-6.7532	-6.7532	11	1	0	272	0	0	0
A-C	-61.8005	16.9114	-169.695	-214.5842	84	18	1	6516	0	15	14
A-G	-22.273	1.0861	-104.25	-125.4369	48	4	1	4359	0	2	4
A-D	-54.2136	8.0598	-115.746	-161.8998	63	5	3	4738	0	16	19
E-B	0.0	0.0	-5.0538	-5.0538	11	0	0	219	0	0	0
E-F	-48.2006	0.0	-130.81	-179.0106	76	5	4	6178	0	0	0
E-C	-17.5919	3.9516	-104.662	-118.3023	48	5	1	4421	0	2	4
B-F	-42.9185	0.0	-136.604	-179.5225	71	7	0	5790	0	0	2
B-C	-41.407	7.0961	-94.7339	-129.0448	60	6	3	4129	0	11	19
B-D	-59.4529	17.167	-177.105	-219.3908	85	18	1	6536	0	16	14
B-H	-27.2469	3.9187	-101.609	-124.9372	49	6	1	4357	0	2	4
F-D	-18.9298	3.4679	-101.678	-117.1399	48	4	1	4366	0	2	4
C-G	-34.4586	0.0	-143.712	-178.1706	73	5	0	5957	0	0	2
C-H	0.0	0.0	-4.8446	-4.8446	12	1	0	230	0	0	0
G-D	0.0	0.0	-6.1163	-6.1163	11	0	0	253	0	0	0
G-H	-39.4505	0.0	-125.923	-165.3735	74	5	4	6127	0	0	0
D-H	-37.1262	0.0	-143.758	-180.8842	73	6	0	5970	0	0	2

Interface residues

• A-E: ALA15A, ALA270A, ALA295A, ALA298A, ALA300A, ALA432E, ALA436E, ALA446E, ARG301A, ASN20A, ASN262A, ASN267A, ASN412E, ASN428E, ASN445E, ASN449E, ASN464E, ASN480E, ASP258A, GLN16A, GLN17A, GLN459E, GLU292A, GLY268A, GLY302A, GLY343A, GLY345A, GLY346A, GLY413E, GLY438E, GLY447E, GLY450E, ILE341A, ILE344A, ILE411E, ILE426E, ILE452E, LEU303A, LYS23A, LYS266A, LYS296A, LYS299A, LYS342A, LYS417E, MET429E, PHE434E, PHE463E, PRO14A, PRO410E, SER297A, SER347A, SER348A, SER431E, SER433E, SER437E, SER442E, THR415E, THR425E, THR427E, THR440E, THR444E, THR451E, TRP414E, TRP430E, TYR261A, TYR448E, VAL19A, VAL265A, VAL435E, VAL443E
• A-F: ALA454F, ASN406F, ASN455F, ASP12A, GLN16A, GLN17A, GLY407F, GLY456F, PRO14A, THR408F, VAL13A
• A-C: ALA158A, ALA158C, ALA205A, ALA205C, ALA259A, ALA259C, ARG170A, ARG170C, ARG301A, ARG301C, ASN211A, ASN211C, ASN262A, ASN262C, ASP212A, ASP212C, ASP247A, ASP247C, ASP249A, ASP249C, ASP254A, ASP254C, ASP258A, ASP258C, GLN161A, GLN161C, GLU256A, GLU256C, GLY164A, GLY164C, GLY165A, GLY165C, ILE210A, ILE210C, LEU160A, LEU160C, LEU201C, LEU213A, LEU213C, LEU253A, LEU253C, LYS250A, LYS250C, LYS263A, LYS263C, LYS266A, LYS266C, MET206A, MET206C, PHE233A, PHE233C, PHE257A, PHE257C, SER159A, SER159C, SER166C, SER204A, SER204C, SER207A, SER207C, SER246A, SER246C, SER251A, SER251C, SER252A, SER252C, SER255A, SER255C, THR163A, THR163C, THR208A, THR208C, THR209A, THR209C, TRP162A, TRP162C, TYR232A, TYR232C, TYR248A, TYR248C, TYR261A, TYR261C, VAL260A, VAL260C
• A-G: ALA382G, ALA453G, ALA454G, ARG170A, ARG175A, ASN169A, ASN174A, ASN177A, ASN211A, ASN217A, ASN405G, ASN406G, ASN412G, ASN455G, ASN480G, ASP212A, GLU120A, GLU168A, GLU171A, GLU483G, GLY407G, GLY481G, ILE210A, ILE215A, ILE411G, ILE452G, LEU178A, LEU213A, LYS124A, LYS263A, PRO216A, PRO410G, SER166A, SER207A, SER381G, THR208A, THR209A, THR408G, THR409G, THR482G, TYR117A, TYR167A, TYR176A, VAL172A, VAL173A, VAL214A, VAL383G, VAL479G
• A-D: ALA183A, ALA183D, ALA186A, ALA186D, ALA192A, ALA192D, ARG11A, ARG11D, ARG175A, ARG185A, ARG185D, ARG269A, ARG269D, ASN182A, ASN182D, ASN190A, ASN190D, ASN191A, ASN191D, ASN217A, ASN217D, ASN218A, ASN218D, ASP12A, ASP12D, ASP219A, ASP219D, GLY188A, GLY188D, GLY189A, GLY189D, ILE184A, ILE184D, ILE215A, ILE215D, LEU178A, LEU178D, LYS124A, LYS124D, LYS139A, LYS139D, LYS221A, LYS221D, PRO14A, PRO216A, PRO216D, SER220A, SER220D, THR179A, THR179D, THR187A, THR187D, THR193A, THR193D, VAL10A, VAL10D, VAL13A, VAL13D, VAL181A, VAL181D, VAL214D, VAL222A, VAL222D
• E-B: ALA454E, ASN406E, ASN455E, ASP12B, GLN16B, GLN17B, GLY407E, GLY456E, PRO14B, THR408E, VAL13B
• E-F: ALA388E, ALA388F, ALA432E, ALA453E, ALA453F, ALA454E, ALA454F, ASN391E, ASN391F, ASN400E, ASN400F, ASN406E, ASN406F, ASN428E, ASN428F, ASN449E, ASN449F, ASN455E, ASN455F, ASN464E, ASN464F, GLN459E, GLN459F, GLU384E, GLU384F, GLY456E, GLY456F, GLY457E, GLY457F, GLY462E, GLY462F, ILE389E, ILE389F, ILE403E, ILE403F, LEU471F, LYS404E, LYS404F, LYS473E, LYS473F, LYS487E, LYS487F, PHE461E, PHE461F, PHE463E, PHE463F, SER392E, SER392F, SER398E, SER398F, SER431E, SER431F, SER460E, SER460F, THR386E, THR386F, THR390E, THR390F, THR402E, THR402F, THR458E, THR458F, TRP430E, TRP430F, TYR387E, TYR387F, TYR448E, TYR448F, VAL385E, VAL385F, VAL399E, VAL399F, VAL401E, VAL401F, VAL486E, VAL486F
• E-C: ALA382E, ALA454E, ARG170C, ARG175C, ASN169C, ASN174C, ASN177C, ASN211C, ASN217C, ASN405E, ASN406E, ASN412E, ASN455E, ASN480E, ASP212C, CYS484E, GLU120C, GLU168C, GLU171C, GLU483E, GLY407E, GLY481E, ILE210C, ILE215C, ILE411E, ILE452E, LEU178C, LEU213C, LYS124C, LYS263C, PRO216C, PRO410E, SER166C, SER207C, SER381E, THR208C, THR209C, THR408E, THR409E, THR482E, TYR117C, TYR167C, TYR176C, VAL172C, VAL173C, VAL214C, VAL383E, VAL479E
• B-F: ALA15B, ALA270B, ALA295B, ALA298B, ALA300B, ALA432F, ALA436F, ALA446F, ALA453F, ALA454F, ARG301B, ASN20B, ASN262B, ASN267B, ASN412F, ASN428F, ASN445F, ASN449F, ASN464F, ASN480F, ASP258B, GLN16B, GLN17B, GLN459F, GLU292B, GLY268B, GLY302B, GLY343B, GLY345B, GLY346B, GLY413F, GLY447F, GLY450F, ILE18B, ILE341B, ILE344B, ILE411F, ILE426F, ILE452F, LEU303B, LYS23B, LYS266B, LYS296B, LYS299B, LYS342B, LYS417F, MET429F, PHE434F, PHE463F, PRO14B, PRO410F, SER297B, SER347B, SER348B, SER431F, SER433F, SER437F, SER442F, THR415F, THR425F, THR427F, THR444F, THR451F, TRP414F, TRP430F, TYR261B, TYR448F, VAL19B, VAL265B, VAL435F, VAL443F
• B-C: ALA183B, ALA183C, ALA186B, ALA186C, ALA192B, ALA192C, ARG11B, ARG11C, ARG175B, ARG185B, ARG185C, ARG269B, ARG269C, ASN182B, ASN182C, ASN190B, ASN190C, ASN191B, ASN191C, ASN217B, ASN217C, ASN218B, ASN218C, ASN267C, ASP12B, ASP12C, ASP219B, ASP219C, GLY188B, GLY188C, GLY189B, GLY189C, ILE184B, ILE184C, ILE215B, ILE215C, LEU178B, LEU178C, LYS124B, LYS124C, LYS139B, LYS139C, LYS221B, LYS221C, PRO216B, PRO216C, SER220B, SER220C, THR179C, THR187B, THR187C, THR193B, THR193C, VAL10B, VAL10C, VAL13B, VAL181B, VAL181C, VAL222B, VAL222C
• B-D: ALA158B, ALA158D, ALA205B, ALA205D, ALA259B, ALA259D, ARG170B, ARG170D, ARG301B, ARG301D, ASN211B, ASN211D, ASN262B, ASN262D, ASP212B, ASP212D, ASP247B, ASP247D, ASP249B, ASP249D, ASP254B, ASP254D, ASP258B, ASP258D, GLN161B, GLN161D, GLU256B, GLU256D, GLY164B, GLY164D, GLY165B, GLY165D, ILE210B, ILE210D, LEU160B, LEU160D, LEU201D, LEU213B, LEU253B, LEU253D, LYS250B, LYS250D, LYS263B, LYS263D, LYS266B, LYS266D, MET206B, MET206D, PHE233B, PHE233D, PHE257B, PHE257D, PHE264B, SER159B, SER159D, SER166B, SER166D, SER204B, SER204D, SER207B, SER207D, SER246B, SER246D, SER251B, SER251D, SER252B, SER252D, SER255B, SER255D, THR163B, THR163D, THR208B, THR208D, THR209B, THR209D, TRP162B, TRP162D, TYR232B, TYR232D, TYR248B, TYR248D, TYR261B, TYR261D, VAL260B, VAL260D
• B-H: ALA382H, ALA453H, ALA454H, ARG170B, ARG175B, ASN169B, ASN174B, ASN177B, ASN211B, ASN217B, ASN405H, ASN406H, ASN412H, ASN455H, ASN480H, ASP212B, CYS484H, GLU120B, GLU168B, GLU171B, GLU483H, GLY407H, GLY481H, ILE210B, ILE215B, ILE411H, ILE452H, LEU178B, LEU213B, LYS124B, LYS263B, PRO216B, PRO410H, SER166B, SER207B, SER381H, THR208B, THR209B, THR408H, THR409H, THR482H, TYR117B, TYR167B, TYR176B, VAL172B, VAL173B, VAL214B, VAL383H, VAL479H
• F-D: ALA382F, ALA454F, ARG170D, ARG175D, ASN169D, ASN174D, ASN177D, ASN211D, ASN217D, ASN405F, ASN406F, ASN412F, ASN455F, ASN480F, ASP212D, GLU120D, GLU168D, GLU171D, GLU483F, GLY407F, GLY481F, ILE210D, ILE215D, ILE411F, ILE452F, LEU178D, LEU213D, LYS124D, LYS263D, PRO216D, PRO410F, SER166D, SER207D, SER381F, THR208D, THR209D, THR408F, THR409F, THR478F, THR482F, TYR117D, TYR167D, TYR176D, VAL172D, VAL173D, VAL214D, VAL383F, VAL479F
• C-G: ALA15C, ALA270C, ALA295C, ALA298C, ALA300C, ALA432G, ALA436G, ALA446G, ALA453G, ALA454G, ARG301C, ASN20C, ASN262C, ASN267C, ASN412G, ASN428G, ASN445G, ASN449G, ASN464G, ASN480G, ASP258C, GLN16C, GLN17C, GLN459G, GLU292C, GLY268C, GLY302C, GLY343C, GLY345C, GLY346C, GLY413G, GLY438G, GLY447G, GLY450G, ILE18C, ILE341C, ILE344C, ILE411G, ILE426G, ILE452G, LEU303C, LYS23C, LYS266C, LYS296C, LYS299C, LYS342C, LYS417G, MET429G, PHE434G, PHE463G, PRO14C, PRO410G, SER297C, SER347C, SER348C, SER431G, SER433G, SER437G, SER442G, THR415G, THR425G, THR427G, THR440G, THR444G, THR451G, TRP414G, TRP430G, TYR261C, TYR448G, VAL19C, VAL265C, VAL435G, VAL443G
• C-H: ALA15C, ALA454H, ASN406H, ASN455H, ASP12C, GLN16C, GLN17C, GLY407H, GLY456H, PRO14C, THR408H, VAL13C
• G-D: ALA454G, ASN406G, ASN455G, ASP12D, GLN16D, GLN17D, GLY407G, GLY456G, PRO14D, THR408G, VAL13D
• G-H: ALA388G, ALA388H, ALA453G, ALA453H, ALA454G, ALA454H, ASN391G, ASN391H, ASN400G, ASN400H, ASN406G, ASN428G, ASN428H, ASN449G, ASN449H, ASN455G, ASN455H, ASN464G, ASN464H, GLN459G, GLN459H, GLU384G, GLU384H, GLY456G, GLY456H, GLY457G, GLY457H, GLY462G, GLY462H, ILE389G, ILE389H, ILE403G, ILE403H, LYS404G, LYS404H, LYS473G, LYS473H, LYS487G, LYS487H, PHE461G, PHE461H, PHE463G, PHE463H, SER392G, SER392H, SER398G, SER398H, SER431G, SER431H, SER460G, SER460H, THR386G, THR386H, THR390G, THR390H, THR402G, THR402H, THR458G, THR458H, TRP393G, TRP430G, TRP430H, TYR387G, TYR387H, TYR448G, TYR448H, VAL385G, VAL385H, VAL399G, VAL399H, VAL401G, VAL401H, VAL486G, VAL486H
• D-H: ALA15D, ALA270D, ALA295D, ALA298D, ALA300D, ALA432H, ALA436H, ALA446H, ALA453H, ALA454H, ARG301D, ASN20D, ASN262D, ASN267D, ASN412H, ASN428H, ASN445H, ASN449H, ASN464H, ASN480H, ASP258D, GLN16D, GLN17D, GLN459H, GLU292D, GLY268D, GLY302D, GLY343D, GLY345D, GLY346D, GLY413H, GLY438H, GLY447H, GLY450H, ILE18D, ILE341D, ILE344D, ILE411H, ILE426H, ILE452H, LEU303D, LYS23D, LYS266D, LYS296D, LYS299D, LYS342D, LYS417H, MET429H, PHE434H, PHE463H, PRO14D, PRO410H, SER297D, SER347D, SER348D, SER431H, SER433H, SER437H, SER442H, THR415H, THR425H, THR427H, THR440H, THR444H, THR451H, TRP414H, TRP430H, TYR261D, TYR448H, VAL19D, VAL265D, VAL435H, VAL443H