3LNS

benzaldehyde dehydrogenase, a class 3 aldehyde dehydrogenase, with bound nadp+ and benzoate adduct

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 279
  • Norm. En. per Res.: -3.9881
• 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	-4.2966	17.1545	-46.8172	-33.9594	53	4	1	2252	1	12	21
A-C	-205.2343	-42.8628	-861.678	-1109.775	279	41	25	35663	2	45	55
A-D	0.0	-8.3611	-11.6682	-20.0293	23	0	1	889	0	14	13
B-C	0.0	-5.0003	-30.4038	-35.4041	36	2	1	1382	0	22	14
B-D	-198.1596	-44.9876	-869.53	-1112.6772	279	39	25	35693	2	46	55
C-D	-3.4288	17.3023	-46.3564	-32.4829	53	4	1	2253	1	12	21

Interface residues

• A-B: ALA88A, ALA88B, ALA99A, ASP27B, ASP376A, ASP376B, ASP84A, ASP84B, ASP96A, ASP96B, CYS103A, CYS103B, GLU102A, GLU102B, GLU85A, GLU85B, GLY29A, GLY29B, HIS82A, HIS82B, ILE97A, LEU83A, LEU83B, LYS32A, LYS32B, LYS379A, LYS379B, MET375A, MET375B, PRO89A, PRO89B, PRO93A, PRO93B, PRO95A, PRO95B, SER91A, SER91B, SER94A, SER94B, TRP86A, TRP86B, TYR104A, TYR104B, VAL105A, VAL105B, VAL28A, VAL28B, VAL87A, VAL87B, VAL90A, VAL90B, VAL92A, VAL92B
• A-C: ALA204A, ALA204C, ALA205A, ALA205C, ALA206A, ALA206C, ALA21A, ALA21C, ALA26A, ALA26C, ALA367A, ALA367C, ALA378A, ALA378C, ALA390A, ALA390C, ALA399A, ALA399C, ALA411A, ALA411C, ALA71A, ALA71C, ALA99A, ALA99C, ARG23A, ARG23C, ARG352A, ARG352C, ARG433A, ARG433C, ASN138A, ASN138C, ASN196A, ASN196C, ASN359A, ASN359C, ASN383A, ASN383C, ASN393A, ASN393C, ASP187A, ASP187C, ASP229A, ASP229C, ASP356A, ASP356C, ASP389A, ASP389C, ASP96A, ASP96C, CYS103A, CYS103C, GLN107A, GLN107C, GLN203A, GLN203C, GLN232A, GLN232C, GLN236A, GLN236C, GLN384A, GLN384C, GLN386A, GLN386C, GLN391A, GLN391C, GLU102A, GLU102C, GLU108A, GLU108C, GLU416A, GLU416C, GLY111A, GLY111C, GLY137A, GLY137C, GLY198A, GLY198C, GLY217A, GLY217C, GLY372A, GLY372C, GLY380A, GLY380C, GLY388A, GLY388C, GLY394A, GLY394C, GLY407A, GLY407C, GLY408A, GLY408C, GLY410A, GLY410C, GLY413A, GLY413C, GLY415A, GLY415C, GLY70A, GLY70C, HIS208A, HIS208C, HIS398A, HIS398C, HIS418A, HIS418C, HIS428A, HIS428C, HIS74A, HIS74C, HIS82A, HIS82C, ILE189A, ILE189C, ILE355A, ILE355C, ILE381A, ILE381C, ILE382A, ILE382C, ILE385A, ILE385C, ILE409A, ILE409C, ILE434A, ILE434C, ILE97A, ILE97C, ILE98A, ILE98C, LEU209A, LEU209C, LEU214A, LEU214C, LEU216A, LEU216C, LEU366A, LEU366C, LEU397A, LEU397C, LEU404A, LEU404C, LEU424A, LEU424C, LEU66A, LEU66C, LYS17A, LYS17C, LYS199A, LYS199C, LYS207A, LYS207C, LYS364A, LYS364C, LYS373A, LYS373C, LYS379A, LYS379C, LYS429A, LYS429C, LYS430A, LYS430C, MET202A, MET202C, MET375A, MET375C, MET396A, MET396C, MET414A, MET414C, PHE186A, PHE186C, PHE188A, PHE188C, PHE191A, PHE191C, PHE20A, PHE20C, PHE239A, PHE239C, PHE371A, PHE371C, PHE400A, PHE400C, PHE406A, PHE406C, PHE421A, PHE421C, PHE78A, PHE78C, PRO100A, PRO100C, PRO109A, PRO109C, PRO185A, PRO185C, PRO195A, PRO195C, PRO211A, PRO211C, PRO365A, PRO365C, PRO402A, PRO402C, PRO405A, PRO405C, PRO436A, PRO436C, PRO89A, PRO89C, PRO93A, PRO93C, PRO95A, PRO95C, SER101A, SER101C, SER194A, SER194C, SER387A, SER387C, SER401A, SER401C, SER412A, SER412C, SER431A, SER431C, SER91A, SER91C, SER94A, SER94C, THR210A, THR210C, THR22C, THR425A, THR425C, THR427A, THR427C, TYR104A, TYR104C, TYR110A, TYR110C, TYR369A, TYR369C, TYR403A, TYR403C, TYR417A, TYR417C, VAL105A, VAL105C, VAL106A, VAL106C, VAL112A, VAL112C, VAL197A, VAL197C, VAL200A, VAL200C, VAL201A, VAL201C, VAL212A, VAL212C, VAL213A, VAL213C, VAL368A, VAL368C, VAL370A, VAL370C, VAL392A, VAL392C, VAL395A, VAL395C, VAL432A, VAL432C, VAL435A, VAL435C, VAL90A, VAL90C, VAL92A, VAL92C
• A-D: ALA81A, ALA81D, ASP376A, ASP376D, ASP84A, ASP84D, GLU102A, GLU102D, GLU85A, GLU85D, HIS82A, HIS82D, LEU83A, LYS32D, LYS379A, LYS379D, PHE78A, PHE78D, PRO436A, PRO436D, TRP86A, TYR403A, TYR403D
• B-C: ALA81B, ALA81C, ALA88B, ASP376B, ASP376C, ASP77B, ASP77C, ASP84B, ASP84C, GLU102B, GLU102C, GLU85B, GLU85C, HIS420B, HIS420C, HIS82B, HIS82C, LEU80B, LEU80C, LEU83B, LEU83C, LYS32B, LYS32C, LYS379B, LYS379C, PHE78B, PHE78C, PRO402B, PRO402C, PRO436B, PRO436C, TRP86B, TRP86C, TYR403B, TYR403C, VAL87B
• B-D: ALA204B, ALA204D, ALA205B, ALA205D, ALA206B, ALA206D, ALA21B, ALA21D, ALA26B, ALA26D, ALA367B, ALA367D, ALA378B, ALA378D, ALA390B, ALA390D, ALA399B, ALA399D, ALA411B, ALA411D, ALA71B, ALA71D, ALA99B, ALA99D, ARG23B, ARG23D, ARG352B, ARG352D, ARG433B, ARG433D, ASN138B, ASN138D, ASN196B, ASN196D, ASN359B, ASN359D, ASN383B, ASN383D, ASN393B, ASN393D, ASP187B, ASP187D, ASP229B, ASP229D, ASP356B, ASP356D, ASP389B, ASP389D, ASP96B, ASP96D, CYS103B, CYS103D, GLN107B, GLN107D, GLN203B, GLN203D, GLN232B, GLN232D, GLN236B, GLN236D, GLN384B, GLN384D, GLN386B, GLN386D, GLN391B, GLN391D, GLU102B, GLU102D, GLU108B, GLU108D, GLU416B, GLU416D, GLY111B, GLY111D, GLY137B, GLY137D, GLY198B, GLY198D, GLY217B, GLY217D, GLY372B, GLY372D, GLY380B, GLY380D, GLY388B, GLY388D, GLY394B, GLY394D, GLY407B, GLY407D, GLY408B, GLY408D, GLY410B, GLY410D, GLY413B, GLY413D, GLY415B, GLY415D, GLY70B, GLY70D, HIS208B, HIS208D, HIS398B, HIS398D, HIS418D, HIS428B, HIS428D, HIS74B, HIS74D, HIS82B, HIS82D, ILE189B, ILE189D, ILE355B, ILE355D, ILE381B, ILE381D, ILE382B, ILE382D, ILE385B, ILE385D, ILE409B, ILE409D, ILE434B, ILE434D, ILE97B, ILE97D, ILE98B, ILE98D, LEU209B, LEU209D, LEU214B, LEU214D, LEU216B, LEU216D, LEU366B, LEU366D, LEU397B, LEU397D, LEU404B, LEU404D, LEU424B, LEU424D, LEU66B, LEU66D, LYS17B, LYS17D, LYS199B, LYS199D, LYS207B, LYS207D, LYS364B, LYS364D, LYS373B, LYS373D, LYS379B, LYS379D, LYS429B, LYS429D, LYS430B, LYS430D, MET202B, MET202D, MET375B, MET375D, MET396B, MET396D, MET414B, MET414D, PHE186B, PHE186D, PHE188B, PHE188D, PHE191B, PHE191D, PHE20B, PHE20D, PHE239B, PHE239D, PHE371B, PHE371D, PHE400B, PHE400D, PHE406B, PHE406D, PHE421B, PHE421D, PHE78B, PHE78D, PRO100B, PRO100D, PRO109B, PRO109D, PRO185B, PRO185D, PRO195B, PRO195D, PRO211B, PRO211D, PRO365B, PRO365D, PRO402B, PRO402D, PRO405B, PRO405D, PRO436B, PRO436D, PRO89B, PRO89D, PRO93B, PRO93D, PRO95B, PRO95D, SER101B, SER101D, SER194B, SER194D, SER387B, SER387D, SER401B, SER401D, SER412B, SER412D, SER431B, SER431D, SER91B, SER91D, SER94B, SER94D, THR210B, THR210D, THR22B, THR25B, THR425B, THR425D, THR427B, THR427D, TYR104B, TYR104D, TYR110B, TYR110D, TYR369B, TYR369D, TYR403B, TYR403D, TYR417B, TYR417D, VAL105B, VAL105D, VAL106B, VAL106D, VAL112B, VAL112D, VAL197B, VAL197D, VAL200B, VAL200D, VAL201B, VAL201D, VAL212B, VAL212D, VAL213B, VAL213D, VAL368B, VAL368D, VAL370B, VAL370D, VAL392B, VAL392D, VAL395B, VAL395D, VAL432B, VAL432D, VAL435B, VAL435D, VAL90B, VAL90D, VAL92B, VAL92D
• C-D: ALA88C, ALA88D, ALA99D, ASP27C, ASP376C, ASP376D, ASP84C, ASP84D, ASP96C, ASP96D, CYS103C, CYS103D, GLU102C, GLU102D, GLU85C, GLU85D, GLY29C, GLY29D, HIS82C, HIS82D, ILE97D, LEU83C, LEU83D, LYS32C, LYS32D, LYS379C, LYS379D, MET375C, MET375D, PRO89C, PRO89D, PRO93C, PRO93D, PRO95C, PRO95D, SER91C, SER91D, SER94C, SER94D, TRP86C, TRP86D, TYR104C, TYR104D, VAL105C, VAL105D, VAL28C, VAL28D, VAL87C, VAL87D, VAL90C, VAL90D, VAL92C, VAL92D