3ZQA

crystallographic structure of betaine aldehyde dehydrogenase mutant c286a from pseudomonas aeruginosa in complex with nadph

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 310
  • Norm. En. per Res.: -3.8489
• 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	-202.5873	8.8349	-989.2	-1182.9524	313	35	17	38614	8	73	94
A-C	-65.2222	80.5695	-202.78	-187.4327	96	21	4	8707	0	33	23
A-D	-30.1768	-143.1863	-212.244	-385.6071	126	6	7	9484	10	54	40
B-C	-24.3325	-135.0061	-212.002	-371.3406	126	7	7	9518	9	53	39
B-D	-61.6911	73.114	-210.47	-199.047	96	13	4	8742	0	34	24
C-D	-238.4793	11.7991	-966.486	-1193.1662	310	59	17	38186	8	66	88

Interface residues

• A-B: ALA239A, ALA239B, ALA241A, ALA241B, ALA270A, ALA270B, ALA271A, ALA271B, ALA274A, ALA274B, ALA277A, ALA277B, ALA416A, ALA416B, ALA417A, ALA417B, ALA427A, ALA427B, ALA430A, ALA430B, ALA436A, ALA436B, ALA449A, ALA449B, ALA471A, ALA471B, ALA487A, ALA487B, ALA99A, ALA99B, ARG131A, ARG131B, ARG139A, ARG139B, ARG140A, ARG140B, ARG269A, ARG269B, ARG309A, ARG309B, ARG312A, ARG312B, ARG314A, ARG314B, ARG429A, ARG429B, ARG433A, ARG433B, ARG463A, ARG463B, ARG475A, ARG475B, ASN278A, ASN278B, ASN324A, ASN324B, ASN409A, ASN409B, ASN442A, ASN442B, ASN465A, ASN465B, ASP268A, ASP268B, ASP272A, ASP272B, ASP485A, ASP485B, CYS439A, CYS439B, GLN127A, GLN127B, GLN311A, GLN311B, GLN458A, GLN458B, GLN480A, GLN480B, GLU100A, GLU100B, GLU126A, GLU126B, GLU141A, GLU141B, GLU218A, GLU218B, GLU223A, GLU223B, GLU248A, GLU248B, GLU252A, GLU252B, GLU308A, GLU308B, GLU412A, GLU412B, GLU435A, GLU435B, GLU446A, GLU446B, GLU450A, GLU450B, GLU482A, GLU482B, GLY230A, GLY230B, GLY234A, GLY234B, GLY254A, GLY254B, GLY283A, GLY283B, GLY326A, GLY326B, GLY414A, GLY414B, GLY418A, GLY418B, GLY437A, GLY437B, GLY445A, GLY445B, GLY454A, GLY454B, GLY455A, GLY455B, GLY460A, GLY460B, GLY462A, GLY462B, GLY466A, GLY466B, GLY484A, GLY484B, HIS219A, HIS219B, HIS428A, HIS428B, HIS432A, HIS432B, HIS472A, HIS472B, ILE128A, ILE128B, ILE222A, ILE222B, ILE273A, ILE273B, ILE313A, ILE313B, ILE431A, ILE431B, ILE438A, ILE438B, ILE441A, ILE441B, ILE476A, ILE476B, LEU130A, LEU130B, LEU143A, LEU143B, LEU221A, LEU221B, LEU246A, LEU246B, LEU253A, LEU253B, LEU259A, LEU315A, LEU315B, LEU415A, LEU415B, LEU424A, LEU424B, LEU434A, LEU434B, LEU467A, LEU467B, LEU483A, LEU483B, LYS235A, LYS235B, LYS236A, LYS236B, LYS247A, LYS247B, LYS457A, LYS457B, LYS477A, LYS477B, LYS58A, LYS58B, MET238A, MET238B, MET251A, MET251B, MET276A, MET276B, MET451A, MET451B, PHE135A, PHE135B, PHE227A, PHE227B, PHE279A, PHE279B, PHE280A, PHE280B, PHE325A, PHE325B, PHE490A, PHE490B, PRO129A, PRO129B, PRO142A, PRO142B, PRO220A, PRO220B, PRO371A, PRO371B, PRO448A, PRO448B, PRO452A, PRO452B, PRO97A, PRO97B, SER103A, SER103B, SER134A, SER134B, SER232A, SER232B, SER240A, SER240B, SER242A, SER242B, SER243A, SER243B, SER244A, SER244B, SER245A, SER245B, SER281A, SER281B, SER282A, SER282B, SER447A, SER447B, SER459A, SER459B, SER478A, SER478B, SER488A, SER488B, THR133B, THR138A, THR138B, THR231A, THR231B, THR233A, THR233B, THR250A, THR323A, THR323B, THR443A, THR443B, THR468A, THR468B, THR469A, THR469B, THR474A, THR474B, TRP440A, TRP440B, TRP444A, TRP444B, TYR115A, TYR115B, TYR137A, TYR137B, TYR413A, TYR413B, TYR456A, TYR456B, TYR486A, TYR486B, VAL104A, VAL104B, VAL136A, VAL136B, VAL237A, VAL237B, VAL249A, VAL249B, VAL275A, VAL275B, VAL310A, VAL310B, VAL419A, VAL419B, VAL420A, VAL420B, VAL453A, VAL453B, VAL461A, VAL461B, VAL479A, VAL479B, VAL481A, VAL481B, VAL489A, VAL489B
• A-C: ALA122A, ALA122C, ALA425A, ALA425C, ALA427A, ALA427C, ALA61A, ALA61C, ALA62A, ALA62C, ALA65A, ALA65C, ARG131A, ARG131C, ARG139A, ARG139C, ARG140A, ARG140C, ARG269A, ARG269C, ARG426A, ARG426C, ARG429A, ARG429C, ARG68A, ARG68C, ASN442A, ASN442C, ASP264A, ASP264C, ASP423A, ASP423C, GLN127A, GLN127C, GLN422A, GLN422C, GLU124A, GLU124C, GLU126A, GLU126C, GLU132A, GLU132C, GLU141A, GLU141C, GLY125A, GLY125C, HIS428A, HIS428C, ILE123A, ILE123C, ILE128A, ILE128C, ILE441A, ILE441C, LEU130A, LEU130C, LEU424A, LEU424C, LEU483A, LEU483C, LYS477A, LYS477C, MET63A, MET63C, MET66A, MET66C, PHE135A, PHE135C, PRO121A, PRO121C, PRO129A, PRO129C, PRO142A, PRO142C, SER134A, SER134C, THR138A, THR138C, THR421A, THR421C, THR64A, THR64C, TYR137A, TYR137C, VAL120A, VAL120C, VAL136A, VAL136C, VAL419A, VAL419C, VAL420A, VAL420C, VAL479A, VAL479C, VAL481A, VAL481C
• A-D: ALA110A, ALA110D, ALA117A, ALA117D, ALA122A, ALA122D, ALA425A, ALA425D, ALA427A, ALA427D, ALA430A, ALA430D, ALA449A, ALA449D, ALA65A, ALA65D, ARG131A, ARG131D, ARG426A, ARG426D, ARG429A, ARG429D, ARG433A, ARG433D, ARG70A, ARG70D, ARG73A, ARG73D, ARG74A, ARG74D, ARG80A, ARG80D, ASP111A, ASP111D, ASP423A, ASP423D, ASP77A, ASP77D, GLN127A, GLN127D, GLN480A, GLN480D, GLN67A, GLN67D, GLU114A, GLU114D, GLU124A, GLU124D, GLU132A, GLU132D, GLU450A, GLU450D, GLU482A, GLU482D, GLY118A, GLY118D, GLY466A, GLY466D, GLY484A, GLY484D, HIS428A, HIS428D, HIS432A, HIS432D, ILE123A, ILE123D, ILE431A, ILE431D, ILE441A, ILE441D, LEU113A, LEU113D, LEU119A, LEU119D, LEU130A, LEU130D, LEU424A, LEU424D, LEU467A, LEU467D, LEU483A, LEU483D, LEU72A, LEU72D, MET451A, MET451D, MET66A, MET66D, PHE135A, PHE135D, PRO121A, PRO121D, PRO129A, PRO129D, PRO452A, PRO452D, SER134A, SER134D, SER69A, SER69D, THR108A, THR133A, THR133D, THR468A, THR468D, THR64A, THR64D, TYR115A, TYR115D, TYR116A, TYR116D, TYR137A, TYR137D, VAL107A, VAL107D, VAL112A, VAL112D, VAL120A, VAL120D, VAL136A, VAL479A, VAL479D, VAL481A, VAL481D, VAL76A, VAL76D
• B-C: ALA110B, ALA110C, ALA117B, ALA117C, ALA122B, ALA122C, ALA425B, ALA425C, ALA427B, ALA427C, ALA430B, ALA430C, ALA449B, ALA449C, ALA65B, ALA65C, ARG131B, ARG131C, ARG426B, ARG426C, ARG429B, ARG429C, ARG433B, ARG433C, ARG70B, ARG70C, ARG73B, ARG73C, ARG74B, ARG74C, ARG80B, ARG80C, ASP111B, ASP111C, ASP423B, ASP423C, ASP77B, ASP77C, GLN127B, GLN127C, GLN480B, GLN480C, GLN67B, GLN67C, GLU114B, GLU114C, GLU124B, GLU124C, GLU132B, GLU132C, GLU450B, GLU450C, GLU482B, GLU482C, GLY118B, GLY118C, GLY466B, GLY466C, GLY484B, GLY484C, HIS428B, HIS428C, HIS432B, HIS432C, ILE123B, ILE123C, ILE431B, ILE431C, ILE441B, ILE441C, LEU113B, LEU113C, LEU119B, LEU119C, LEU130B, LEU130C, LEU424B, LEU424C, LEU467B, LEU467C, LEU483B, LEU483C, LEU72B, LEU72C, MET451B, MET451C, MET66B, MET66C, PHE135B, PHE135C, PRO121B, PRO121C, PRO129B, PRO129C, PRO452B, PRO452C, SER134B, SER134C, SER69B, SER69C, THR108B, THR108C, THR133B, THR133C, THR468B, THR468C, THR64B, THR64C, TYR115B, TYR115C, TYR116B, TYR116C, TYR137B, TYR137C, VAL107B, VAL107C, VAL112B, VAL112C, VAL120B, VAL120C, VAL479B, VAL479C, VAL481B, VAL481C, VAL76B, VAL76C
• B-D: ALA122B, ALA122D, ALA425B, ALA425D, ALA427B, ALA427D, ALA61B, ALA61D, ALA62B, ALA62D, ALA65B, ALA65D, ARG131B, ARG131D, ARG139B, ARG139D, ARG140B, ARG140D, ARG269B, ARG269D, ARG426B, ARG426D, ARG429B, ARG429D, ARG68B, ARG68D, ASN442B, ASN442D, ASP264B, ASP264D, ASP423B, ASP423D, GLN127B, GLN127D, GLN422B, GLN422D, GLU124B, GLU124D, GLU126B, GLU126D, GLU132B, GLU132D, GLU141B, GLU141D, GLY125B, GLY125D, HIS428B, HIS428D, ILE123B, ILE123D, ILE128B, ILE128D, ILE441B, ILE441D, LEU130B, LEU130D, LEU424B, LEU424D, LEU483B, LEU483D, LYS477B, LYS477D, MET63B, MET63D, MET66B, MET66D, PHE135B, PHE135D, PRO121B, PRO121D, PRO129B, PRO129D, PRO142B, PRO142D, SER134B, SER134D, THR138B, THR138D, THR421B, THR421D, THR64B, THR64D, TYR137B, TYR137D, VAL120B, VAL120D, VAL136B, VAL136D, VAL419B, VAL419D, VAL420B, VAL420D, VAL479B, VAL479D, VAL481B, VAL481D
• C-D: ALA239C, ALA239D, ALA241C, ALA241D, ALA270C, ALA270D, ALA271C, ALA271D, ALA274C, ALA274D, ALA277C, ALA277D, ALA416C, ALA416D, ALA417C, ALA417D, ALA427C, ALA427D, ALA430C, ALA430D, ALA436C, ALA436D, ALA449C, ALA449D, ALA471C, ALA471D, ALA487C, ALA487D, ALA99C, ALA99D, ARG131C, ARG131D, ARG139C, ARG139D, ARG140C, ARG140D, ARG269C, ARG269D, ARG309C, ARG309D, ARG312C, ARG312D, ARG314C, ARG314D, ARG429C, ARG429D, ARG433C, ARG433D, ARG463C, ARG463D, ARG475C, ARG475D, ASN278C, ASN278D, ASN324C, ASN324D, ASN409C, ASN409D, ASN442C, ASN442D, ASN465C, ASN465D, ASP268C, ASP268D, ASP272C, ASP272D, ASP485C, ASP485D, CYS439C, CYS439D, GLN127C, GLN127D, GLN311C, GLN458C, GLN458D, GLN480C, GLN480D, GLU100C, GLU100D, GLU126C, GLU126D, GLU141C, GLU141D, GLU218C, GLU223C, GLU223D, GLU248C, GLU248D, GLU308C, GLU412C, GLU412D, GLU435C, GLU435D, GLU446C, GLU446D, GLU450C, GLU450D, GLU464C, GLU464D, GLU482C, GLU482D, GLY230C, GLY230D, GLY234C, GLY234D, GLY254C, GLY254D, GLY283C, GLY283D, GLY326C, GLY326D, GLY414C, GLY414D, GLY418C, GLY418D, GLY437C, GLY437D, GLY445C, GLY445D, GLY454C, GLY454D, GLY455C, GLY455D, GLY460C, GLY460D, GLY462C, GLY462D, GLY466C, GLY466D, GLY484C, GLY484D, HIS219C, HIS428C, HIS428D, HIS432C, HIS432D, HIS472C, HIS472D, ILE128C, ILE128D, ILE222C, ILE273C, ILE273D, ILE313C, ILE313D, ILE431C, ILE431D, ILE438C, ILE438D, ILE441C, ILE441D, ILE476C, ILE476D, LEU130C, LEU130D, LEU143C, LEU143D, LEU221C, LEU221D, LEU246C, LEU246D, LEU253C, LEU253D, LEU315C, LEU315D, LEU415C, LEU415D, LEU424C, LEU424D, LEU434C, LEU434D, LEU467C, LEU467D, LEU483C, LEU483D, LYS235C, LYS235D, LYS236C, LYS236D, LYS247C, LYS247D, LYS457C, LYS457D, LYS477C, LYS477D, LYS58C, LYS58D, MET238C, MET238D, MET251C, MET251D, MET276C, MET276D, MET451C, MET451D, PHE135C, PHE135D, PHE227C, PHE227D, PHE279C, PHE279D, PHE280C, PHE280D, PHE325C, PHE325D, PHE490C, PHE490D, PRO129C, PRO129D, PRO142C, PRO142D, PRO220C, PRO220D, PRO371C, PRO371D, PRO448C, PRO448D, PRO452C, PRO452D, PRO97C, PRO97D, SER103C, SER103D, SER134C, SER134D, SER232C, SER232D, SER240C, SER240D, SER242C, SER242D, SER243C, SER243D, SER244C, SER244D, SER245C, SER245D, SER281C, SER281D, SER282C, SER282D, SER447C, SER447D, SER459C, SER459D, SER478C, SER478D, SER488C, SER488D, THR133C, THR133D, THR138C, THR138D, THR231C, THR231D, THR233C, THR233D, THR250D, THR323C, THR323D, THR421C, THR421D, THR443C, THR443D, THR468C, THR468D, THR469C, THR469D, THR474C, THR474D, TRP440C, TRP440D, TRP444C, TRP444D, TYR115C, TYR115D, TYR137C, TYR137D, TYR413C, TYR413D, TYR456C, TYR456D, TYR486C, TYR486D, VAL104C, VAL104D, VAL136C, VAL136D, VAL237C, VAL237D, VAL249C, VAL249D, VAL275C, VAL275D, VAL310C, VAL310D, VAL419C, VAL419D, VAL420C, VAL420D, VAL453C, VAL453D, VAL461C, VAL461D, VAL479C, VAL479D, VAL481C, VAL481D, VAL489C, VAL489D