1NP3

crystal structure of class i acetohydroxy acid isomeroreductase from pseudomonas aeruginosa

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 369
  • Norm. En. per Res.: -5.6622
• Hub Node: B(2)

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	-190.4236	-194.9566	-1703.98	-2089.3602	369	67	37	65676	28	98	101
B-C	-41.8498	9.8532	-158.848	-190.8446	60	4	2	6117	1	15	14
B-D	-3.8518	0.0	-1.3915	-5.2433	9	3	0	219	0	1	5
C-D	-192.8564	-189.1035	-1681.01	-2062.9698	367	50	37	65121	27	95	99

Interface residues

• A-B: ALA128A, ALA128B, ALA131A, ALA131B, ALA151A, ALA151B, ALA196A, ALA196B, ALA208A, ALA208B, ALA216A, ALA216B, ALA219A, ALA219B, ALA223A, ALA223B, ALA244A, ALA244B, ALA254A, ALA254B, ALA268A, ALA268B, ALA272A, ALA272B, ALA273A, ALA273B, ALA277A, ALA277B, ALA287A, ALA287B, ALA303A, ALA303B, ALA309A, ALA309B, ALA310A, ALA310B, ALA322A, ALA322B, ARG175A, ARG175B, ARG271A, ARG271B, ARG275A, ARG275B, ARG280A, ARG280B, ARG2A, ARG2B, ARG305A, ARG305B, ARG306A, ARG306B, ARG321A, ARG321B, ASN245A, ASN245B, ASN247A, ASN247B, ASN252A, ASN252B, ASN253A, ASN253B, ASN267A, ASN267B, ASN276A, ASN276B, ASN307A, ASN308A, ASN308B, ASP148A, ASP148B, ASP185A, ASP185B, ASP190A, ASP190B, ASP236A, ASP236B, ASP82A, ASP82B, CYS199A, CYS199B, CYS202A, CYS202B, CYS227A, CYS227B, GLN115A, GLN195A, GLN195B, GLN27A, GLN27B, GLN282A, GLN282B, GLN315A, GLU139A, GLU139B, GLU180A, GLU180B, GLU186A, GLU186B, GLU188A, GLU188B, GLU194A, GLU194B, GLU204A, GLU204B, GLU211A, GLU211B, GLU215A, GLU215B, GLU221A, GLU221B, GLU226A, GLU226B, GLU230A, GLU230B, GLU240A, GLU240B, GLU255A, GLU255B, GLU258A, GLU258B, GLU264A, GLU264B, GLU269A, GLU269B, GLU285A, GLU285B, GLU293A, GLU293B, GLU314A, GLU314B, GLU318A, GLU318B, GLU83A, GLU83B, GLY133A, GLY133B, GLY143B, GLY144A, GLY144B, GLY145A, GLY145B, GLY172A, GLY172B, GLY173A, GLY173B, GLY177A, GLY177B, GLY193A, GLY193B, GLY200A, GLY200B, GLY201A, GLY201B, GLY209A, GLY209B, GLY217A, GLY217B, GLY241A, GLY241B, GLY242A, GLY242B, GLY257A, GLY257B, GLY262A, GLY262B, GLY294A, GLY294B, GLY317A, GLY317B, HIS107A, HIS107B, HIS112A, HIS112B, HIS134A, HIS134B, HIS229A, HIS229B, HIS311A, HIS311B, ILE146A, ILE146B, ILE150A, ILE150B, ILE178A, ILE178B, ILE179A, ILE179B, ILE234A, ILE234B, ILE243A, ILE243B, ILE250A, ILE250B, ILE266A, ILE266B, ILE281A, ILE281B, ILE291A, ILE291B, ILE313A, ILE313B, ILE316A, ILE316B, ILE327A, ILE327B, LEU149A, LEU149B, LEU191A, LEU191B, LEU198A, LEU198B, LEU205A, LEU205B, LEU213A, LEU213B, LEU228A, LEU228B, LEU231A, LEU231B, LEU233A, LEU233B, LEU237A, LEU237B, LEU278A, LEU278B, LEU320A, LEU320B, LYS130A, LYS130B, LYS142A, LYS142B, LYS184A, LYS184B, LYS207A, LYS207B, LYS232A, LYS232B, LYS279A, LYS279B, LYS288A, LYS288B, LYS319A, LYS319B, MET126A, MET126B, MET1A, MET1B, MET222A, MET222B, MET238A, MET238B, MET246A, MET246B, MET274A, MET274B, MET289A, MET289B, MET301A, MET301B, MET323A, MET323B, MET324A, MET324B, PHE109A, PHE109B, PHE183A, PHE183B, PHE192A, PHE192B, PHE210A, PHE210B, PHE225A, PHE225B, PHE290A, PHE290B, PHE4A, PHE4B, PHE84A, PHE84B, PRO129A, PRO129B, PRO132A, PRO132B, PRO147A, PRO147B, PRO220A, PRO220B, PRO263A, PRO263B, PRO299A, PRO299B, PRO325A, PRO325B, PRO81A, PRO81B, SER110A, SER110B, SER249A, SER251A, SER251B, SER26B, SER270A, SER270B, SER300A, SER300B, THR135A, THR135B, THR176A, THR176B, THR181A, THR181B, THR182A, THR182B, THR187A, THR187B, THR189A, THR189B, THR212A, THR212B, THR261A, THR261B, THR292A, THR292B, THR302A, THR302B, THR80B, TRP326A, TRP326B, TYR113A, TYR113B, TYR218A, TYR218B, TYR224A, TYR224B, TYR239A, TYR239B, TYR248A, TYR248B, TYR256A, TYR256B, TYR259A, TYR259B, TYR286A, TYR286B, TYR298A, TYR298B, TYR304A, TYR304B, TYR5A, TYR5B, VAL136A, VAL136B, VAL197A, VAL197B, VAL203A, VAL203B, VAL206A, VAL206B, VAL214A, VAL214B, VAL235A, VAL235B, VAL260A, VAL260B, VAL265A, VAL265B, VAL3A, VAL3B
• B-C: ALA287B, ALA287C, ALA295B, ALA295C, ALA296C, ALA303C, ALA310C, ARG280B, ARG305C, ARG306C, ARG87B, ARG87C, ASN114B, ASN297C, ASN307C, ASP283B, GLN115B, GLN282B, GLU188B, GLU204C, GLU285B, GLU293B, GLU293C, GLY108B, GLY284B, GLY294C, GLY86B, HIS112B, ILE111B, ILE281B, ILE291B, ILE291C, LYS184B, LYS207C, LYS279B, LYS288B, LYS288C, LYS90B, MET289B, MET289C, MET301C, PHE109B, PHE183B, PHE290B, PHE290C, PRO299C, SER110B, SER300C, THR187B, THR292B, THR292C, THR302C, TYR113B, TYR153B, TYR286B, TYR286C, TYR298C, TYR304C, VAL116B, VAL117B
• B-D: ARG271D, ASP283B, GLU285B, LYS279B, LYS288B, PRO263D, TYR256D, TYR259D, VAL260D
• C-D: ALA128C, ALA128D, ALA131C, ALA131D, ALA151C, ALA151D, ALA196C, ALA196D, ALA208C, ALA208D, ALA216C, ALA216D, ALA219C, ALA219D, ALA223C, ALA223D, ALA244C, ALA244D, ALA254C, ALA254D, ALA268C, ALA268D, ALA272C, ALA272D, ALA273C, ALA273D, ALA277C, ALA277D, ALA287C, ALA287D, ALA303C, ALA303D, ALA309C, ALA309D, ALA310C, ALA310D, ALA322C, ALA322D, ARG175C, ARG175D, ARG271C, ARG271D, ARG275C, ARG275D, ARG280C, ARG280D, ARG2C, ARG2D, ARG305C, ARG305D, ARG306C, ARG306D, ARG321C, ARG321D, ASN245C, ASN245D, ASN247C, ASN247D, ASN252C, ASN252D, ASN253C, ASN253D, ASN267C, ASN267D, ASN276C, ASN276D, ASN307C, ASN307D, ASN308C, ASN308D, ASP148C, ASP148D, ASP185C, ASP185D, ASP190C, ASP190D, ASP236C, ASP236D, ASP82C, ASP82D, CYS199C, CYS199D, CYS202C, CYS202D, CYS227C, CYS227D, GLN115C, GLN195C, GLN195D, GLN282C, GLN282D, GLU139C, GLU139D, GLU180C, GLU180D, GLU186C, GLU186D, GLU188C, GLU188D, GLU194C, GLU194D, GLU204C, GLU204D, GLU211C, GLU211D, GLU215C, GLU215D, GLU221C, GLU221D, GLU226C, GLU226D, GLU230C, GLU230D, GLU240C, GLU240D, GLU255C, GLU255D, GLU258C, GLU258D, GLU264C, GLU264D, GLU269C, GLU269D, GLU285C, GLU285D, GLU293C, GLU293D, GLU314C, GLU314D, GLU318C, GLU318D, GLU83C, GLU83D, GLY133C, GLY133D, GLY143C, GLY143D, GLY144C, GLY144D, GLY145C, GLY145D, GLY172C, GLY173C, GLY173D, GLY177C, GLY177D, GLY193C, GLY193D, GLY200C, GLY200D, GLY201C, GLY201D, GLY209C, GLY209D, GLY217C, GLY217D, GLY241C, GLY241D, GLY242C, GLY242D, GLY257C, GLY257D, GLY262C, GLY262D, GLY294C, GLY294D, GLY317C, GLY317D, HIS107C, HIS107D, HIS112C, HIS112D, HIS134C, HIS134D, HIS229C, HIS229D, HIS311C, HIS311D, ILE146C, ILE146D, ILE150C, ILE150D, ILE178C, ILE178D, ILE179C, ILE179D, ILE234C, ILE234D, ILE243C, ILE243D, ILE250C, ILE250D, ILE266C, ILE266D, ILE281C, ILE281D, ILE291C, ILE291D, ILE313C, ILE313D, ILE316C, ILE316D, ILE327C, ILE327D, LEU149C, LEU149D, LEU191C, LEU191D, LEU198C, LEU198D, LEU205C, LEU205D, LEU213C, LEU213D, LEU228C, LEU228D, LEU231C, LEU231D, LEU233C, LEU233D, LEU237C, LEU237D, LEU278C, LEU278D, LEU320C, LEU320D, LYS130C, LYS130D, LYS142C, LYS142D, LYS184C, LYS184D, LYS207C, LYS207D, LYS232C, LYS232D, LYS279C, LYS279D, LYS288C, LYS288D, LYS319C, LYS319D, MET126C, MET126D, MET1C, MET1D, MET222C, MET222D, MET238C, MET238D, MET246C, MET246D, MET274C, MET274D, MET289C, MET289D, MET301C, MET301D, MET323C, MET323D, MET324C, MET324D, PHE109C, PHE109D, PHE183C, PHE183D, PHE192C, PHE192D, PHE210C, PHE210D, PHE225C, PHE225D, PHE290C, PHE290D, PHE4C, PHE4D, PHE84C, PHE84D, PRO129C, PRO129D, PRO132C, PRO132D, PRO147C, PRO147D, PRO220C, PRO220D, PRO263C, PRO263D, PRO299C, PRO299D, PRO325C, PRO325D, PRO81C, PRO81D, SER110C, SER110D, SER249C, SER249D, SER251C, SER251D, SER26C, SER26D, SER270C, SER270D, SER300C, SER300D, THR135C, THR135D, THR176C, THR176D, THR181C, THR181D, THR182C, THR182D, THR187C, THR187D, THR189C, THR189D, THR212C, THR212D, THR261C, THR261D, THR292C, THR292D, THR302C, THR302D, TRP326C, TRP326D, TYR113C, TYR113D, TYR218C, TYR218D, TYR224C, TYR224D, TYR239C, TYR239D, TYR248C, TYR248D, TYR256C, TYR256D, TYR259C, TYR259D, TYR286C, TYR286D, TYR298C, TYR298D, TYR304C, TYR304D, TYR5C, TYR5D, VAL136C, VAL197C, VAL197D, VAL203C, VAL203D, VAL206C, VAL206D, VAL214C, VAL214D, VAL235C, VAL235D, VAL260C, VAL260D, VAL265C, VAL265D, VAL3C, VAL3D