3IAF

structure of benzaldehyde lyase a28s mutant with monomethyl benzoylphosphonate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 61
  • Norm. En. per Res.: -4.7779
• 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	-128.2274	-120.3423	-856.352	-1104.9217	304	39	16	35054	7	63	38
A-C	-39.7891	-111.9662	-139.695	-291.4503	61	5	3	4897	8	40	26
A-D	-67.8027	-66.4514	-309.74	-443.9941	144	13	15	13607	4	48	39
B-C	-60.9143	-47.7972	-297.158	-405.8695	146	12	17	13540	4	46	40
B-D	-33.6096	-109.0358	-119.712	-262.3574	63	4	3	4576	9	38	25
C-D	-136.1986	-107.0616	-863.755	-1107.0153	306	43	14	34686	8	64	38

Interface residues

• A-B: ALA114A, ALA114B, ALA120A, ALA120B, ALA122A, ALA122B, ALA123A, ALA123B, ALA278A, ALA278B, ALA36A, ALA36B, ALA394A, ALA394B, ALA480A, ALA480B, ALA488A, ALA488B, ALA508A, ALA508B, ALA509A, ALA509B, ALA510A, ALA510B, ALA513A, ALA513B, ALA51A, ALA51B, ALA52A, ALA52B, ALA74A, ALA74B, ALA81A, ALA81B, ALA86A, ALA86B, ARG279A, ARG279B, ARG310A, ARG310B, ARG463A, ARG463B, ARG48A, ARG48B, ARG493A, ARG493B, ARG498A, ARG498B, ARG92A, ARG92B, ASN110A, ASN110B, ASN283A, ASN283B, ASN474A, ASN474B, ASN492A, ASN492B, ASN501A, ASN501B, ASN80A, ASN80B, ASN87A, ASN87B, ASP106A, ASP106B, ASP107A, ASP107B, ASP117A, ASP117B, ASP31A, ASP31B, ASP39A, ASP39B, ASP448A, ASP448B, ASP459A, ASP459B, ASP46A, ASP46B, CYS306A, CYS306B, CYS37A, CYS37B, GLN113A, GLN113B, GLN118A, GLN118B, GLN169A, GLN300A, GLN300B, GLN35A, GLN35B, GLN465A, GLN476A, GLN476B, GLN485A, GLN485B, GLN486A, GLN486B, GLU108A, GLU108B, GLU307A, GLU307B, GLU457A, GLU457B, GLU500A, GLU500B, GLU50A, GLU50B, GLU8A, GLY115A, GLY115B, GLY24A, GLY27A, GLY27B, GLY281A, GLY281B, GLY287A, GLY287B, GLY416A, GLY416B, GLY419A, GLY419B, GLY422A, GLY422B, GLY447A, GLY447B, GLY449A, GLY449B, GLY452A, GLY452B, GLY456A, GLY456B, GLY490A, GLY490B, GLY496A, GLY496B, GLY502A, GLY502B, GLY506A, GLY506B, GLY512A, GLY512B, GLY75A, GLY75B, GLY76A, GLY76B, GLY77A, GLY77B, HIS26A, HIS26B, HIS286A, HIS286B, HIS29A, HIS29B, HIS40A, HIS40B, HIS415A, HIS415B, HIS483B, HIS49A, HIS49B, HIS505A, HIS505B, HIS55A, HIS55B, ILE116A, ILE116B, ILE125A, ILE125B, ILE30A, ILE30B, ILE44A, ILE44B, ILE455A, ILE455B, ILE45A, ILE45B, ILE472A, ILE472B, ILE85A, ILE85B, LEU112A, LEU112B, LEU25A, LEU25B, LEU282A, LEU282B, LEU311A, LEU311B, LEU38A, LEU38B, LEU398B, LEU418A, LEU418B, LEU461A, LEU461B, LEU482A, LEU482B, LEU499A, LEU499B, LEU90A, LEU90B, LYS464A, LYS464B, MET121A, MET121B, MET167A, MET167B, MET275A, MET421A, MET421B, PHE280A, PHE280B, PHE34A, PHE34B, PHE458A, PHE458B, PHE484A, PHE484B, PHE511A, PHE511B, PHE78A, PHE78B, PRO124A, PRO124B, PRO43A, PRO43B, PRO537A, PRO537B, PRO84A, PRO84B, SER288A, SER420A, SER420B, SER450A, SER450B, SER454A, SER454B, SER477A, SER477B, SER503A, SER503B, THR109A, THR109B, THR111A, THR111B, THR126B, THR284A, THR284B, THR32A, THR32B, THR460A, THR460B, THR47A, THR47B, THR481A, THR481B, THR495A, THR495B, THR497A, THR497B, THR5A, THR5B, THR73A, THR73B, THR79A, THR79B, THR83A, THR83B, TRP163A, TRP163B, TRP478A, TRP478B, TRP89A, TRP89B, TYR239B, TYR397A, TYR397B, TYR417A, TYR417B, TYR453A, TYR453B, TYR504A, TYR504B, VAL119A, VAL119B, VAL423A, VAL423B, VAL42A, VAL42B, VAL451A, VAL451B, VAL462A, VAL462B, VAL489A, VAL489B, VAL494A, VAL494B, VAL507A, VAL507B, VAL82A, VAL82B
• A-C: ALA103A, ALA103C, ALA120A, ALA120C, ALA123A, ALA123C, ALA129A, ALA129C, ALA134A, ALA134C, ARG105A, ARG105C, ARG131A, ARG131C, ARG140A, ARG140C, ARG147A, ASN110A, ASN110C, ASP106A, ASP106C, ASP107A, ASP107C, ASP117A, ASP117C, ASP164A, ASP164C, GLN144A, GLN144C, GLU108A, GLU108C, GLU136A, GLU136C, GLY102C, GLY115A, GLY115C, HIS130A, HIS130C, HIS137A, HIS137C, ILE165A, ILE165C, LEU104A, LEU104C, LEU141A, LEU141C, LEU159A, LEU159C, MET133A, MET133C, PRO162A, PRO162C, THR109A, THR109C, THR111C, TRP128A, TRP128C, VAL119A, VAL119C, VAL132A, VAL132C
• A-D: ALA123A, ALA123D, ALA145A, ALA145D, ALA148A, ALA148D, ALA149A, ALA149D, ALA152A, ALA152D, ALA184A, ALA184D, ALA187A, ALA187D, ALA192A, ALA192D, ALA305A, ALA305D, ALA315A, ALA315D, ALA320A, ALA320D, ALA328A, ALA328D, ARG140A, ARG140D, ARG147A, ARG147D, ARG154A, ARG154D, ARG188A, ARG188D, ARG220D, ARG310A, ARG310D, ASP179A, ASP179D, ASP190A, ASP190D, ASP193A, ASP193D, ASP302A, ASP302D, ASP304A, ASP304D, ASP321A, ASP321D, CYS306A, CYS306D, GLN144A, GLN144D, GLN196A, GLN196D, GLN300A, GLN300D, GLN312A, GLN312D, GLN331A, GLN331D, GLU307A, GLU307D, GLU327A, GLU327D, GLY186A, GLY186D, GLY287A, GLY287D, GLY309A, GLY309D, GLY313A, GLY313D, GLY317A, GLY317D, GLY323D, GLY324A, GLY324D, HIS130D, HIS137D, HIS185A, HIS185D, HIS294A, HIS294D, ILE146A, ILE146D, ILE176A, ILE176D, ILE299A, ILE299D, ILE314A, ILE314D, ILE318A, ILE318D, LEU141A, LEU141D, LEU150A, LEU150D, LEU180A, LEU180D, LEU182A, LEU182D, LEU194A, LEU194D, LEU308A, LEU308D, LEU311A, LEU311D, LEU316A, LEU316D, LYS127A, LYS127D, MET143A, MET143D, PHE280A, PHE280D, PRO124A, PRO124D, PRO178A, PRO178D, PRO189A, PRO189D, PRO191A, PRO191D, PRO303A, PRO303D, SER151A, SER151D, SER183A, SER183D, THR325A, THR325D, TRP128A, TRP128D, TRP89A, TRP89D, VAL157A, VAL157D, VAL181A, VAL181D, VAL298A, VAL298D, VAL301A, VAL301D, VAL319A, VAL319D
• B-C: ALA123B, ALA123C, ALA145B, ALA145C, ALA148B, ALA148C, ALA149B, ALA149C, ALA152B, ALA152C, ALA184B, ALA184C, ALA187B, ALA187C, ALA192B, ALA192C, ALA305B, ALA305C, ALA315B, ALA315C, ALA320B, ALA320C, ALA328B, ALA328C, ARG140B, ARG140C, ARG147B, ARG147C, ARG154B, ARG154C, ARG188B, ARG188C, ARG220B, ARG220C, ARG310B, ARG310C, ASP179B, ASP179C, ASP190B, ASP190C, ASP193B, ASP193C, ASP302B, ASP302C, ASP304B, ASP304C, ASP321B, ASP321C, CYS306B, CYS306C, GLN144B, GLN144C, GLN196B, GLN196C, GLN300B, GLN300C, GLN312B, GLN312C, GLN331B, GLN331C, GLU307B, GLU307C, GLU327B, GLU327C, GLY186B, GLY186C, GLY287C, GLY309B, GLY309C, GLY313B, GLY313C, GLY317B, GLY317C, GLY323B, GLY324B, GLY324C, HIS130C, HIS137B, HIS137C, HIS185B, HIS185C, HIS286C, HIS294B, HIS294C, ILE146B, ILE146C, ILE176B, ILE176C, ILE299B, ILE299C, ILE314B, ILE314C, ILE318B, ILE318C, LEU141B, LEU141C, LEU150B, LEU150C, LEU180B, LEU180C, LEU182B, LEU182C, LEU194B, LEU194C, LEU308B, LEU308C, LEU311B, LEU311C, LEU316B, LEU316C, LYS127B, LYS127C, MET143B, MET143C, PHE280B, PHE280C, PRO124B, PRO124C, PRO178B, PRO178C, PRO189B, PRO189C, PRO191B, PRO191C, PRO303B, PRO303C, SER151B, SER151C, SER183B, SER183C, THR325B, THR325C, TRP128B, TRP128C, TRP89B, TRP89C, VAL157B, VAL157C, VAL181B, VAL181C, VAL298B, VAL298C, VAL301B, VAL301C, VAL319B, VAL319C
• B-D: ALA103B, ALA103D, ALA120B, ALA120D, ALA123B, ALA123D, ALA129B, ALA129D, ALA134B, ALA134D, ARG105B, ARG105D, ARG131B, ARG131D, ARG140B, ARG140D, ARG147B, ASN110B, ASN110D, ASP106B, ASP106D, ASP107B, ASP107D, ASP117B, ASP117D, ASP164B, ASP164D, GLN144B, GLN144D, GLU108B, GLU108D, GLU136B, GLU136D, GLY102B, GLY102D, GLY115B, GLY115D, HIS130B, HIS130D, HIS137B, HIS137D, ILE165B, ILE165D, LEU104B, LEU104D, LEU141B, LEU141D, LEU159B, LEU159D, MET133B, MET133D, PRO162B, PRO162D, THR109B, THR109D, THR111B, THR111D, TRP128B, TRP128D, VAL119B, VAL119D, VAL132B, VAL132D
• C-D: ALA114C, ALA114D, ALA120C, ALA120D, ALA122C, ALA122D, ALA123C, ALA123D, ALA278C, ALA278D, ALA36C, ALA36D, ALA394D, ALA480C, ALA480D, ALA488C, ALA488D, ALA508C, ALA508D, ALA509C, ALA509D, ALA510C, ALA510D, ALA513C, ALA513D, ALA51C, ALA51D, ALA52C, ALA52D, ALA74C, ALA74D, ALA81C, ALA81D, ALA86C, ALA86D, ARG279C, ARG279D, ARG310C, ARG310D, ARG463C, ARG463D, ARG48C, ARG48D, ARG493C, ARG493D, ARG498C, ARG498D, ARG92C, ARG92D, ASN110C, ASN110D, ASN283C, ASN283D, ASN492C, ASN492D, ASN501C, ASN501D, ASN541C, ASN541D, ASN80C, ASN80D, ASN87C, ASN87D, ASP106C, ASP106D, ASP107C, ASP107D, ASP117C, ASP117D, ASP302C, ASP302D, ASP31C, ASP31D, ASP39C, ASP39D, ASP41C, ASP448C, ASP448D, ASP459C, ASP459D, ASP46C, ASP46D, CYS306C, CYS306D, CYS37C, CYS37D, GLN113C, GLN113D, GLN118C, GLN118D, GLN169C, GLN300C, GLN300D, GLN35C, GLN35D, GLN465C, GLN476C, GLN476D, GLN485C, GLN485D, GLN486C, GLN486D, GLU108C, GLU108D, GLU307C, GLU307D, GLU457C, GLU457D, GLU500C, GLU500D, GLU50C, GLU50D, GLU8C, GLU8D, GLY115C, GLY115D, GLY24C, GLY27C, GLY27D, GLY281C, GLY281D, GLY287C, GLY287D, GLY416C, GLY416D, GLY419C, GLY419D, GLY422C, GLY422D, GLY447C, GLY447D, GLY449C, GLY449D, GLY452C, GLY452D, GLY456C, GLY456D, GLY490C, GLY490D, GLY496C, GLY496D, GLY502C, GLY502D, GLY506C, GLY506D, GLY512C, GLY512D, GLY75C, GLY75D, GLY76C, GLY76D, GLY77C, GLY77D, HIS26C, HIS26D, HIS286C, HIS286D, HIS29C, HIS29D, HIS40C, HIS40D, HIS415C, HIS415D, HIS49C, HIS49D, HIS505C, HIS505D, HIS55C, HIS55D, ILE116C, ILE116D, ILE125C, ILE125D, ILE30C, ILE30D, ILE33D, ILE44C, ILE44D, ILE455C, ILE455D, ILE45C, ILE45D, ILE472C, ILE472D, ILE85C, ILE85D, LEU112C, LEU112D, LEU25C, LEU25D, LEU282C, LEU282D, LEU311C, LEU311D, LEU38C, LEU38D, LEU398C, LEU398D, LEU418C, LEU418D, LEU461C, LEU461D, LEU482C, LEU482D, LEU499C, LEU499D, LEU90C, LEU90D, LYS464C, LYS464D, MET121C, MET121D, MET167C, MET167D, MET421C, MET421D, PHE280C, PHE280D, PHE34C, PHE34D, PHE458C, PHE458D, PHE484C, PHE484D, PHE511C, PHE511D, PHE78C, PHE78D, PRO124C, PRO124D, PRO43C, PRO43D, PRO537C, PRO537D, PRO84C, PRO84D, SER288C, SER420C, SER420D, SER450C, SER450D, SER454C, SER454D, SER477C, SER477D, SER503C, SER503D, THR109C, THR109D, THR111C, THR111D, THR284C, THR284D, THR32C, THR32D, THR460C, THR460D, THR47C, THR47D, THR481C, THR481D, THR495C, THR495D, THR497C, THR497D, THR5C, THR5D, THR73C, THR73D, THR79C, THR79D, THR83C, THR83D, TRP163C, TRP163D, TRP478C, TRP478D, TRP89C, TRP89D, TYR239C, TYR397C, TYR397D, TYR417C, TYR417D, TYR453C, TYR453D, TYR504C, TYR504D, VAL119C, VAL119D, VAL423C, VAL423D, VAL42C, VAL451C, VAL451D, VAL462C, VAL462D, VAL489C, VAL489D, VAL494C, VAL494D, VAL507C, VAL507D, VAL72D, VAL82C, VAL82D