1NX9

acetobacter turbidans alpha-amino acid ester hydrolase s205a mutant complexed with ampicillin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 187
  • Norm. En. per Res.: -3.9501
• 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	-27.5698	-98.6939	-152.017	-278.2807	86	3	0	5194	10	47	51
A-C	-80.3448	-82.4781	-575.843	-738.6659	187	10	8	22666	8	39	33
A-D	-31.3416	-99.6516	-333.666	-464.6592	139	11	3	12578	4	68	76
B-C	-33.7998	-101.7177	-337.453	-472.9705	140	10	3	12705	5	68	76
B-D	-86.8275	-82.2801	-559.479	-728.5866	185	9	8	22264	8	40	30
C-D	-29.482	-96.3127	-154.999	-280.7937	92	4	0	5364	10	48	51

Interface residues

• A-B: ALA124A, ALA124B, ALA553A, ALA553B, ARG120A, ARG120B, ARG128A, ARG128B, ARG394A, ARG394B, ARG395A, ARG395B, ASN376A, ASN376B, ASP135A, ASP135B, ASP136A, ASP136B, ASP388A, ASP388B, ASP425A, ASP425B, ASP557A, ASP557B, ASP558A, ASP558B, GLN133A, GLN133B, GLN392A, GLN392B, GLN426A, GLN426B, GLU129A, GLU129B, GLU140A, GLU140B, GLU384A, GLU384B, GLU386A, GLU386B, GLY134A, GLY134B, GLY387A, GLY387B, HIS391A, HIS391B, LEU125A, LEU125B, LEU131A, LEU131B, LYS427A, LYS427B, LYS608A, LYS608B, MET127A, MET127B, MET554A, MET554B, PHE385A, PHE385B, PRO132A, PRO132B, PRO552A, PRO552B, PRO556A, PRO556B, PRO559A, PRO559B, SER378A, SER378B, THR126A, THR126B, THR379A, THR379B, THR389A, THR389B, THR555A, THR555B, TYR375A, TYR375B, VAL121A, VAL121B, VAL130A, VAL130B, VAL139A, VAL139B
• A-C: ALA124A, ALA124C, ALA260A, ALA260C, ALA281A, ALA288A, ALA288C, ALA291A, ALA291C, ALA304A, ALA304C, ALA310A, ALA310C, ALA63A, ALA63C, ARG151A, ARG151C, ARG164A, ARG164C, ARG261A, ARG261C, ARG269A, ARG269C, ARG270A, ARG270C, ARG301A, ARG301C, ARG73A, ARG73C, ASN119A, ASN119C, ASN123A, ASN123C, ASN171A, ASN171C, ASN265A, ASN265C, ASN277A, ASN277C, ASP159A, ASP159C, ASP266A, ASP266C, ASP271A, ASP271C, ASP294A, ASP294C, ASP309A, ASP309C, ASP51A, ASP51C, ASP60A, ASP60C, ASP70A, ASP70C, ASP74A, ASP74C, GLN257A, GLN257C, GLN290A, GLN290C, GLN295A, GLN295C, GLN300A, GLN300C, GLN315A, GLN315C, GLN56A, GLN56C, GLN71A, GLN71C, GLN72A, GLN72C, GLU129A, GLU129C, GLY152A, GLY152C, GLY158A, GLY158C, GLY168A, GLY168C, GLY262A, GLY262C, GLY292A, GLY292C, GLY58A, GLY58C, HIS303A, HIS303C, HIS305A, HIS305C, HIS50A, HIS50C, HIS66A, HIS66C, ILE267A, ILE267C, ILE61A, ILE61C, LEU125A, LEU125C, LEU170A, LEU170C, LEU293A, LEU293C, LEU53A, LEU53C, LYS115A, LYS115C, LYS153A, LYS153C, MET127A, MET162A, MET162C, MET258A, MET258C, MET302A, MET302C, MET67A, MET67C, PHE254A, PHE254C, PHE287A, PHE287C, PHE298A, PHE298C, PHE311A, PHE311C, PRO122A, PRO122C, PRO165A, PRO165C, PRO169A, PRO169C, PRO172A, PRO172C, PRO268A, PRO268C, PRO297A, PRO297C, PRO52A, PRO52C, PRO62A, PRO62C, PRO68A, PRO68C, SER54A, SER54C, SER59A, SER59C, SER64A, SER64C, THR126A, THR126C, THR163A, THR163C, THR173A, THR173C, THR259A, THR259C, THR289A, THR289C, THR57A, THR57C, THR69A, THR69C, TRP299A, TRP299C, TRP312C, TYR154A, TYR154C, TYR160A, TYR160C, TYR296A, TYR296C, TYR75A, TYR75C, VAL121A, VAL121C, VAL161A, VAL161C, VAL255A, VAL255C, VAL55A, VAL55C, VAL65A, VAL65C
• A-D: ALA272A, ALA272D, ALA475A, ALA475D, ALA486A, ALA486D, ALA488A, ALA488D, ALA504A, ALA504D, ALA553A, ALA553D, ARG269A, ARG269D, ARG270A, ARG270D, ARG483A, ARG483D, ARG502A, ARG502D, ARG507A, ARG507D, ARG611A, ARG611D, ASN277A, ASN277D, ASP271A, ASP271D, ASP273A, ASP273D, ASP274A, ASP274D, ASP468A, ASP468D, ASP473A, ASP473D, ASP500A, ASP500D, ASP509A, ASP509D, ASP558A, ASP558D, GLN489A, GLN489D, GLN501A, GLN501D, GLN551A, GLN551D, GLN615A, GLN615D, GLU503A, GLU503D, GLU505A, GLU505D, GLU514A, GLU514D, GLU516A, GLU516D, GLU565A, GLU565D, GLY562A, GLY562D, GLY563A, GLY563D, HIS455A, HIS455D, HIS476A, HIS476D, ILE267A, ILE267D, LEU279A, LEU279D, LYS280A, LYS280D, LYS560A, LYS560D, MET554A, MET554D, MET561A, MET561D, MET613A, MET613D, PHE485A, PHE485D, PHE621A, PHE621D, PRO268A, PRO268D, PRO474A, PRO474D, PRO477A, PRO477D, PRO479A, PRO479D, PRO484A, PRO484D, PRO508A, PRO508D, PRO552A, PRO552D, PRO556A, PRO556D, PRO559A, PRO559D, SER469A, SER469D, SER472A, SER472D, SER482A, SER482D, SER506A, SER506D, THR276A, THR276D, THR512A, THR512D, THR515A, THR555A, THR555D, TYR275A, TYR275D, TYR470A, TYR470D, TYR564A, TYR564D, VAL471A, VAL471D, VAL478A, VAL478D, VAL510A, VAL510D, VAL511A, VAL511D, VAL517A, VAL517D, VAL550A, VAL550D, VAL645A, VAL645D
• B-C: ALA272B, ALA272C, ALA475B, ALA475C, ALA486B, ALA486C, ALA488B, ALA488C, ALA504B, ALA504C, ALA553B, ALA553C, ARG269B, ARG269C, ARG270B, ARG270C, ARG483B, ARG483C, ARG502B, ARG502C, ARG507B, ARG507C, ARG611B, ARG611C, ASN277B, ASN277C, ASP271B, ASP271C, ASP273B, ASP273C, ASP274B, ASP274C, ASP468B, ASP468C, ASP473B, ASP473C, ASP500B, ASP500C, ASP509B, ASP509C, ASP558B, ASP558C, GLN489B, GLN489C, GLN501B, GLN501C, GLN551B, GLN551C, GLN615B, GLN615C, GLU503B, GLU503C, GLU505B, GLU505C, GLU514B, GLU514C, GLU516B, GLU565B, GLU565C, GLY562B, GLY562C, GLY563B, GLY563C, HIS455B, HIS455C, HIS476B, HIS476C, ILE267B, ILE267C, LEU279B, LEU279C, LYS280B, LYS280C, LYS560B, LYS560C, MET554B, MET554C, MET561B, MET561C, MET613B, MET613C, PHE485B, PHE485C, PHE621B, PHE621C, PRO268B, PRO268C, PRO474B, PRO474C, PRO477B, PRO477C, PRO479B, PRO479C, PRO484B, PRO484C, PRO508B, PRO508C, PRO552B, PRO552C, PRO556B, PRO556C, PRO559B, PRO559C, SER469B, SER469C, SER472B, SER472C, SER482B, SER482C, SER506B, SER506C, SER619B, SER619C, THR276B, THR276C, THR512B, THR512C, THR515B, THR555B, THR555C, TYR275B, TYR275C, TYR470B, TYR470C, TYR564B, TYR564C, VAL471B, VAL471C, VAL478B, VAL478C, VAL510B, VAL510C, VAL511B, VAL511C, VAL517B, VAL517C, VAL550B, VAL550C, VAL645B, VAL645C
• B-D: ALA124B, ALA124D, ALA260B, ALA260D, ALA288B, ALA288D, ALA291B, ALA291D, ALA304B, ALA304D, ALA310B, ALA310D, ALA63B, ALA63D, ARG151B, ARG151D, ARG164B, ARG164D, ARG261B, ARG261D, ARG269B, ARG269D, ARG270B, ARG270D, ARG301B, ARG301D, ARG73B, ARG73D, ASN119D, ASN123B, ASN123D, ASN171B, ASN171D, ASN265B, ASN265D, ASN277B, ASN277D, ASP159B, ASP159D, ASP266B, ASP266D, ASP271B, ASP271D, ASP294B, ASP294D, ASP309B, ASP309D, ASP51B, ASP51D, ASP60B, ASP60D, ASP70B, ASP70D, ASP74B, ASP74D, GLN257B, GLN257D, GLN290B, GLN290D, GLN295B, GLN295D, GLN300B, GLN300D, GLN315B, GLN315D, GLN56B, GLN56D, GLN71B, GLN71D, GLN72B, GLN72D, GLU129B, GLU129D, GLY152B, GLY152D, GLY158B, GLY158D, GLY168B, GLY168D, GLY262B, GLY262D, GLY292B, GLY292D, GLY58B, GLY58D, HIS303B, HIS303D, HIS305B, HIS305D, HIS50B, HIS50D, HIS66B, HIS66D, ILE267B, ILE267D, ILE61B, ILE61D, LEU125B, LEU125D, LEU170B, LEU170D, LEU293B, LEU293D, LEU53B, LEU53D, LYS115D, LYS153B, LYS153D, MET127B, MET162B, MET162D, MET258B, MET258D, MET302B, MET302D, MET67B, MET67D, PHE254B, PHE254D, PHE287B, PHE287D, PHE298B, PHE298D, PHE311B, PHE311D, PRO122B, PRO122D, PRO165B, PRO165D, PRO169B, PRO169D, PRO172B, PRO172D, PRO268B, PRO268D, PRO297B, PRO297D, PRO52B, PRO52D, PRO62B, PRO62D, PRO68B, PRO68D, SER54B, SER54D, SER59B, SER59D, SER64B, SER64D, THR126B, THR126D, THR163B, THR163D, THR173B, THR173D, THR259B, THR259D, THR289B, THR289D, THR57B, THR57D, THR69B, THR69D, TRP299B, TRP299D, TRP312D, TYR154B, TYR154D, TYR160B, TYR160D, TYR296B, TYR296D, TYR75B, TYR75D, VAL121B, VAL121D, VAL130B, VAL161B, VAL161D, VAL255B, VAL255D, VAL55B, VAL55D, VAL65B, VAL65D
• C-D: ALA124C, ALA124D, ALA553C, ALA553D, ARG120C, ARG120D, ARG128C, ARG128D, ARG394C, ARG394D, ARG395C, ARG395D, ASN374C, ASN374D, ASN376C, ASN376D, ASP135C, ASP135D, ASP136C, ASP136D, ASP388C, ASP388D, ASP425C, ASP425D, ASP557C, ASP557D, ASP558C, ASP558D, GLN133C, GLN133D, GLN392C, GLN392D, GLN426C, GLN426D, GLU129C, GLU129D, GLU140C, GLU140D, GLU384C, GLU384D, GLU386C, GLU386D, GLY134C, GLY134D, GLY387C, GLY387D, GLY424C, GLY424D, HIS391C, HIS391D, LEU125C, LEU125D, LEU131C, LEU131D, LYS427C, LYS427D, LYS608C, LYS608D, MET127C, MET127D, MET554C, MET554D, PHE385C, PHE385D, PRO132C, PRO132D, PRO552C, PRO552D, PRO556C, PRO556D, PRO559C, PRO559D, SER378C, SER378D, THR126C, THR126D, THR379C, THR379D, THR389C, THR389D, THR555C, THR555D, TYR375C, TYR375D, TYR421C, TYR421D, VAL121C, VAL121D, VAL130C, VAL130D, VAL139C, VAL139D