3UND

substrate-bound crystal structure of 2-dehydro-3-deoxyphosphooctonate aldolase from burkholderia pseudomallei

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 155
  • Norm. En. per Res.: -4.456
• 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	-96.7236	-47.3574	-497.526	-641.607	167	23	26	21774	12	33	45
A-C	-149.5285	-70.739	-470.419	-690.6865	155	23	2	17706	10	46	60
A-D	0.0	0.0	-52.0036	-52.0036	19	0	0	1423	0	2	4
B-C	0.0	0.0	-53.2585	-53.2585	18	0	0	1427	0	2	4
B-D	-140.6676	-61.4438	-449.608	-651.7193	159	18	2	17732	9	46	60
C-D	-87.1134	-49.9082	-484.77	-621.7916	167	21	25	21369	7	35	45

Interface residues

• A-B: ALA186A, ALA186B, ALA223A, ALA223B, ALA225A, ALA225B, ALA228A, ALA228B, ALA252A, ALA252B, ALA267A, ALA267B, ALA277A, ALA277B, ARG183A, ARG183B, ARG215A, ARG215B, ARG216A, ARG216B, ARG217A, ARG217B, ARG224A, ARG224B, ARG274A, ARG274B, ARG281A, ARG281B, ASN174A, ASN174B, ASP178A, ASP178B, ASP221A, ASP221B, ASP243A, ASP243B, ASP269A, ASP269B, ASP270A, ASP270B, CYS204A, CYS204B, GLN139A, GLN139B, GLN184A, GLN184B, GLN203A, GLN203B, GLN218A, GLN218B, GLN257A, GLN257B, GLN264A, GLN264B, GLU187A, GLU187B, GLU259A, GLU259B, GLU279A, GLU279B, GLY167A, GLY167B, GLY171A, GLY171B, GLY181A, GLY181B, GLY226A, GLY226B, GLY230A, GLY230B, GLY249A, GLY260A, GLY260B, HIS256A, HIS256B, ILE227A, ILE227B, ILE231A, ILE231B, ILE268A, ILE268B, ILE280A, ILE280B, LEU175A, LEU175B, LEU180A, LEU180B, LEU202A, LEU202B, LEU220A, LEU220B, LEU222A, LEU222B, LEU236A, LEU236B, LEU253A, LEU253B, LEU258A, LEU258B, LEU261A, LEU261B, LEU262A, LEU262B, LEU271A, LEU271B, LEU278A, LEU278B, LYS137A, LYS137B, LYS266A, LYS266B, LYS273A, LYS273B, MET141A, MET141B, MET179A, MET179B, MET185A, MET185B, MET265A, MET265B, MET275A, MET275B, PHE140A, PHE140B, PHE170A, PHE170B, PHE182A, PHE182B, PHE196A, PHE196B, PRO143A, PRO143B, PRO242A, PRO242B, PRO250A, PRO250B, PRO254A, PRO254B, PRO276A, PRO276B, SER142A, SER142B, SER168A, SER168B, SER169A, SER169B, SER201A, SER201B, SER251A, SER251B, SER263A, SER263B, THR188A, THR188B, VAL176A, VAL176B, VAL177A, VAL177B, VAL198A, VAL198B, VAL219A, VAL219B, VAL229A, VAL229B, VAL272A, VAL272B
• A-C: ALA114A, ALA114C, ALA117A, ALA117C, ALA211A, ALA211C, ALA59A, ALA59C, ALA97A, ALA97C, ARG118A, ARG118C, ARG205A, ARG205C, ARG61A, ARG61C, ARG68A, ARG68C, ASN174A, ASN174C, ASN60A, ASN60C, ASP121A, ASP121C, ASP173A, ASP173C, ASP178A, ASP178C, ASP206A, ASP206C, ASP210A, ASP210C, ASP248A, ASP248C, ASP57A, ASP57C, CYS153A, CYS153C, CYS247C, GLN119A, GLN119C, GLN139A, GLN139C, GLN145A, GLN145C, GLN184A, GLN184C, GLN203A, GLN203C, GLN99A, GLN99C, GLU155A, GLU155C, GLU165A, GLU165C, GLU96A, GLU96C, GLU98A, GLU98C, GLY154A, GLY154C, GLY167A, GLY167C, GLY171A, GLY171C, GLY181A, GLY181C, GLY209A, GLY209C, HIS148A, HIS148C, HIS65A, HIS65C, HIS95A, HIS95C, ILE64A, ILE64C, LEU116A, LEU116C, LEU122A, LEU122C, LEU146A, LEU146C, LEU175A, LEU175C, LEU180A, LEU180C, LEU208A, LEU208C, LYS128A, LYS128C, LYS137A, LYS137C, LYS147A, LYS147C, LYS152A, LYS152C, LYS58A, LYS58C, MET141A, MET141C, MET179A, MET179C, PHE115A, PHE115C, PHE140A, PHE140C, PHE170A, PHE170C, PRO113A, PRO113C, PRO138A, PRO138C, PRO143A, PRO143C, PRO207A, PRO207C, SER142A, SER142C, SER151A, SER151C, SER168A, SER168C, SER169A, SER169C, SER212A, SER212C, SER62A, SER62C, SER63A, SER63C, SER66A, SER66C, THR120A, THR120C, THR144A, THR144C, THR188A, THR188C, TYR172A, TYR172C, VAL123A, VAL123C, VAL124A, VAL124C, VAL149A, VAL149C, VAL156A, VAL156C, VAL176A, VAL176C, VAL177A, VAL177C, VAL94A, VAL94C
• A-D: ARG215A, ARG215D, ASN174A, ASN174D, ASP173A, ASP173D, GLY171A, GLY171D, LEU175A, LEU175D, PHE170A, PHE170D, PRO207D, SER169A, SER169D, TYR172A, TYR172D, VAL176A, VAL176D
• B-C: ARG215B, ARG215C, ASN174B, ASN174C, ASP173B, ASP173C, GLY171B, GLY171C, LEU175B, LEU175C, PHE170B, PHE170C, SER169B, SER169C, TYR172B, TYR172C, VAL176B, VAL176C
• B-D: ALA114B, ALA114D, ALA117B, ALA117D, ALA211B, ALA211D, ALA59B, ALA59D, ALA97B, ALA97D, ARG118B, ARG118D, ARG166B, ARG205B, ARG205D, ARG61B, ARG61D, ARG68B, ARG68D, ASN174B, ASN174D, ASN60B, ASN60D, ASP121B, ASP121D, ASP173B, ASP173D, ASP178B, ASP178D, ASP206B, ASP206D, ASP210B, ASP210D, ASP248B, ASP248D, ASP57B, ASP57D, CYS153B, CYS153D, CYS247B, CYS247D, GLN119B, GLN119D, GLN139B, GLN139D, GLN145B, GLN145D, GLN184B, GLN184D, GLN203B, GLN203D, GLN99B, GLN99D, GLU155B, GLU155D, GLU165B, GLU165D, GLU96B, GLU96D, GLU98B, GLU98D, GLY154B, GLY154D, GLY167B, GLY167D, GLY171B, GLY171D, GLY181B, GLY181D, GLY209B, GLY209D, HIS148B, HIS148D, HIS65B, HIS65D, HIS95B, HIS95D, ILE64B, ILE64D, LEU116B, LEU116D, LEU122B, LEU122D, LEU146B, LEU146D, LEU175B, LEU175D, LEU180B, LEU180D, LEU208B, LEU208D, LYS137B, LYS137D, LYS147B, LYS147D, LYS152B, LYS152D, LYS58B, LYS58D, MET141B, MET141D, MET179B, MET179D, MET185B, MET185D, PHE115B, PHE115D, PHE140B, PHE140D, PHE170B, PHE170D, PHE182B, PHE182D, PRO113B, PRO113D, PRO138B, PRO138D, PRO143B, PRO143D, PRO207B, PRO207D, SER142B, SER142D, SER151B, SER151D, SER168B, SER168D, SER169B, SER169D, SER212B, SER212D, SER62B, SER62D, SER63B, SER63D, SER66B, SER66D, THR120B, THR120D, THR144B, THR144D, THR188B, THR188D, TYR172B, TYR172D, VAL123B, VAL123D, VAL124B, VAL124D, VAL149B, VAL149D, VAL156B, VAL156D, VAL176B, VAL176D, VAL177B, VAL177D, VAL94B, VAL94D
• C-D: ALA186C, ALA223C, ALA223D, ALA225C, ALA225D, ALA228C, ALA228D, ALA252C, ALA252D, ALA267C, ALA267D, ALA277C, ALA277D, ARG183C, ARG183D, ARG215C, ARG215D, ARG216C, ARG216D, ARG217C, ARG217D, ARG224C, ARG224D, ARG274C, ARG274D, ARG281C, ARG281D, ASN174C, ASN174D, ASP178C, ASP178D, ASP221C, ASP221D, ASP241C, ASP243C, ASP243D, ASP269C, ASP269D, ASP270C, ASP270D, CYS204C, CYS204D, GLN139C, GLN139D, GLN184C, GLN184D, GLN203C, GLN203D, GLN218C, GLN218D, GLN257C, GLN257D, GLN264C, GLN264D, GLU187C, GLU187D, GLU259C, GLU259D, GLU279C, GLU279D, GLY167C, GLY167D, GLY171C, GLY171D, GLY181C, GLY181D, GLY226C, GLY226D, GLY230C, GLY230D, GLY260C, GLY260D, HIS256C, HIS256D, ILE227C, ILE227D, ILE231C, ILE231D, ILE268C, ILE268D, ILE280C, ILE280D, LEU175C, LEU175D, LEU180C, LEU180D, LEU202C, LEU202D, LEU220C, LEU220D, LEU222C, LEU222D, LEU236C, LEU236D, LEU253C, LEU253D, LEU255C, LEU258C, LEU258D, LEU261C, LEU261D, LEU262C, LEU262D, LEU271C, LEU271D, LEU278C, LEU278D, LYS137C, LYS137D, LYS266C, LYS266D, LYS273C, LYS273D, MET141C, MET141D, MET179C, MET179D, MET185C, MET185D, MET265C, MET265D, MET275C, MET275D, PHE140C, PHE140D, PHE170C, PHE170D, PHE182C, PHE182D, PHE196C, PHE196D, PRO143C, PRO143D, PRO242C, PRO242D, PRO250C, PRO250D, PRO254C, PRO254D, PRO276C, PRO276D, SER142C, SER142D, SER168C, SER168D, SER169C, SER169D, SER201C, SER201D, SER251C, SER251D, SER263C, SER263D, THR144D, THR188D, VAL176C, VAL176D, VAL177C, VAL177D, VAL198C, VAL198D, VAL219C, VAL219D, VAL229C, VAL229D, VAL272C, VAL272D