3HIJ

crystal structure of dihydrodipicolinate synthase from bacillus anthracis in complex with its substrate, pyruvate

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 135
  • Norm. En. per Res.: -2.8612
• Hub Node: A(2)

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	0.0	21.8318	-408.09	-386.2582	135	10	7	16422	0	16	20
A-D	-10.9157	-7.1294	-238.105	-256.1501	98	4	7	9745	0	25	26
B-C	-11.7045	-5.1214	-222.375	-239.2009	93	8	7	9744	0	24	26
C-D	0.0	20.1486	-407.183	-387.0344	137	9	7	16341	0	18	22

Interface residues

• A-B: ALA106A, ALA106B, ALA123A, ALA123B, ALA248A, ALA248B, ALA86A, ALA86B, ARG140A, ARG140B, ARG269A, ARG269B, ASN110A, ASN110B, ASN82A, ASN82B, ASN83A, ASN83B, ASP89B, GLN114A, GLN114B, GLN119A, GLN119B, GLU115A, GLU115B, GLU279A, GLU279B, GLU49A, GLU49B, GLU57A, GLU57B, GLY116A, GLY116B, GLY139A, GLY139B, GLY19A, GLY44A, GLY44B, GLY45A, GLY45B, GLY78A, GLY80A, GLY80B, HIS120A, HIS120B, HIS85A, HIS85B, ILE124A, ILE124B, ILE142A, ILE142B, ILE88A, ILE88B, LEU270A, LEU270B, LEU272A, LEU272B, LEU273A, LEU273B, LEU53A, LEU53B, LYS111A, LYS111B, LYS122A, LYS122B, LYS58A, LYS58B, MET103A, MET103B, MET117A, MET117B, MET247A, MET247B, PHE121A, PHE121B, PHE246A, PHE246B, PRO107A, PRO107B, PRO112A, PRO112B, PRO138A, PRO138B, PRO249A, PRO249B, PRO251A, PRO251B, PRO271A, PRO271B, PRO274A, PRO274B, PRO51A, PRO51B, SER113A, SER113B, SER141A, SER141B, SER250A, SER250B, SER50A, SER50B, SER55A, SER55B, SER81A, SER81B, SER87A, SER87B, THR252A, THR276A, THR276B, THR46A, THR46B, THR47A, THR47B, THR52A, THR52B, THR54A, THR54B, THR84A, THR84B, TYR108A, TYR108B, TYR109A, TYR109B, TYR118A, TYR118B, TYR135A, TYR135B, VAL105A, VAL105B, VAL137A, VAL137B, VAL143A, VAL143B, VAL268A
• A-D: ALA196A, ALA196D, ALA198A, ALA198D, ALA201A, ALA201D, ALA221A, ALA221D, ALA222A, ALA222D, ALA225A, ALA225D, ALA231A, ALA231D, ARG240A, ARG240D, ASP168A, ASP168D, ASP181A, ASP181D, ASP189A, ASP189D, ASP190A, ASP190D, ASP243A, ASP243D, GLN224A, GLN224D, GLN232A, GLN232D, GLN236A, GLN236D, GLU174A, GLU174D, GLU177A, GLU177D, GLU227A, GLU227D, GLY167A, GLY167D, GLY191A, GLY191D, GLY200A, GLY200D, GLY226A, GLY226D, HIS235A, HIS235D, ILE175A, ILE175D, ILE176A, ILE176D, ILE220A, ILE220D, LEU170A, LEU170D, LEU192A, LEU192D, LEU194A, LEU194D, LEU237A, LEU237D, LEU238A, LEU238D, LYS178A, LYS178D, LYS202A, LYS229A, LYS229D, LYS233A, LYS233D, MET172A, MET172D, MET197A, MET197D, PHE223A, PHE223D, PHE228A, PHE228D, PRO195A, PRO195D, SER187A, THR171A, THR171D, THR173A, THR173D, THR179A, THR179D, THR193A, THR193D, THR242A, THR242D, VAL169A, VAL169D, VAL199A, VAL199D, VAL239A, VAL239D
• B-C: ALA196B, ALA196C, ALA198B, ALA198C, ALA201B, ALA201C, ALA221B, ALA221C, ALA222B, ALA222C, ALA225B, ALA225C, ALA231B, ALA231C, ARG240B, ARG240C, ASP168B, ASP168C, ASP181C, ASP189B, ASP189C, ASP190B, ASP190C, ASP243B, ASP243C, GLN224B, GLN224C, GLN232B, GLN232C, GLN236B, GLN236C, GLU174B, GLU174C, GLU177B, GLU177C, GLU227B, GLU227C, GLY167B, GLY167C, GLY191B, GLY191C, GLY200B, GLY200C, GLY226B, GLY226C, HIS235B, HIS235C, ILE175B, ILE176B, ILE176C, ILE220B, LEU170B, LEU170C, LEU192B, LEU192C, LEU194B, LEU194C, LEU237B, LEU237C, LEU238B, LEU238C, LYS178B, LYS178C, LYS229B, LYS229C, LYS233B, LYS233C, MET172B, MET172C, MET197B, MET197C, PHE223B, PHE223C, PHE228B, PHE228C, PRO195B, PRO195C, SER187C, THR171B, THR171C, THR173B, THR173C, THR179C, THR193B, THR193C, THR242B, THR242C, VAL169B, VAL169C, VAL199B, VAL199C, VAL239B, VAL239C
• C-D: ALA106C, ALA106D, ALA123C, ALA123D, ALA248C, ALA248D, ALA86C, ALA86D, ARG140C, ARG140D, ARG269C, ARG269D, ASN110C, ASN110D, ASN18D, ASN82C, ASN82D, ASN83C, ASN83D, ASP89C, GLN114C, GLN114D, GLN119C, GLN119D, GLU115C, GLU115D, GLU279C, GLU279D, GLU49C, GLU49D, GLU57C, GLU57D, GLY116C, GLY116D, GLY139C, GLY139D, GLY19D, GLY44C, GLY44D, GLY45C, GLY45D, GLY48C, GLY78C, GLY80C, GLY80D, HIS120C, HIS120D, HIS85C, HIS85D, ILE124C, ILE124D, ILE142C, ILE142D, ILE88C, ILE88D, LEU270C, LEU270D, LEU272C, LEU272D, LEU273C, LEU273D, LEU53C, LEU53D, LYS111C, LYS111D, LYS122C, LYS122D, LYS58C, LYS58D, MET103C, MET103D, MET117C, MET117D, MET247C, MET247D, PHE121C, PHE121D, PHE246C, PHE246D, PRO107C, PRO107D, PRO112C, PRO112D, PRO138C, PRO138D, PRO249C, PRO249D, PRO251C, PRO251D, PRO271C, PRO271D, PRO274C, PRO274D, PRO51C, PRO51D, SER113C, SER113D, SER141C, SER141D, SER250C, SER250D, SER50C, SER50D, SER55C, SER55D, SER81C, SER81D, SER87C, SER87D, THR252C, THR276C, THR276D, THR46C, THR46D, THR47C, THR47D, THR52C, THR52D, THR54C, THR54D, THR84C, THR84D, TYR108C, TYR108D, TYR109C, TYR109D, TYR118C, TYR118D, TYR135C, TYR135D, VAL105C, VAL105D, VAL137C, VAL137D, VAL143C, VAL143D, VAL268D