3PB2

characterisation of the first monomeric dihydrodipicolinate synthase variant reveals evolutionary insights

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 72
  • Norm. En. per Res.: -3.4961
• 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	-15.2017	-3.8458	-379.034	-398.0815	141	5	6	15992	0	24	34
A-E	0.0	-47.4601	-166.899	-214.3591	74	16	5	6567	10	33	38
B-C	-4.1015	-66.157	-181.462	-251.7205	72	11	5	6774	11	35	39
B-D	0.0	-31.1932	-46.2667	-77.4599	31	1	0	1772	3	33	39
C-E	-6.0201	-2.79	-373.323	-382.1331	139	6	6	15919	0	25	34
D-F	0.0	-40.8912	-162.112	-203.0032	69	12	5	6143	11	33	40

Interface residues

• A-B: ALA276A, ALA276B, ARG124A, ARG124B, ARG137A, ARG137B, ARG270A, ARG270B, ASN107A, ASN107B, ASN133A, ASN133B, ASN251A, ASN251B, ASN51A, ASN51B, ASN79A, ASN79B, GLN111A, GLN111B, GLN116A, GLN116B, GLU112A, GLU112B, GLU249A, GLU249B, GLU46A, GLU46B, GLU54A, GLU82A, GLU82B, GLY113A, GLY113B, GLY136A, GLY136B, GLY139A, GLY139B, GLY16A, GLY42A, GLY42B, GLY75A, GLY75B, GLY77A, GLY77B, HIS117A, HIS117B, ILE121A, ILE121B, ILE253A, ILE253B, LEU100A, LEU100B, LEU114A, LEU114B, LEU269A, LEU269B, LEU271A, LEU271B, LEU273A, LEU273B, LEU41A, LEU41B, LYS108A, LYS108B, LYS119A, LYS119B, LYS161A, LYS83A, LYS83B, LYS86B, PHE247A, PHE247B, PRO104A, PRO104B, PRO109A, PRO109B, PRO135A, PRO135B, PRO252A, PRO252B, PRO254A, PRO254B, PRO272A, PRO272B, PRO275A, PRO275B, PRO48A, PRO48B, SER277A, SER277B, SER47A, SER47B, SER80A, SER80B, THR103A, THR103B, THR110A, THR110B, THR138A, THR138B, THR250A, THR250B, THR280A, THR43A, THR43B, THR44A, THR44B, THR49A, THR49B, THR78A, THR78B, THR81A, THR81B, THR84A, THR84B, TYR105A, TYR105B, TYR106A, TYR106B, TYR115A, TYR115B, TYR118A, TYR118B, TYR120A, TYR120B, TYR132A, TYR132B, VAL101A, VAL101B, VAL102A, VAL102B, VAL134A, VAL134B, VAL140A, VAL140B, VAL248A, VAL248B, VAL274A, VAL274B, VAL50A, VAL50B
• A-E: ALA200A, ALA200E, ALA233A, ALA233E, ALA237A, ALA237E, ARG172A, ARG172E, ARG193A, ARG193E, ARG240A, ARG240E, ASN228E, ASP166A, ASP166E, ASP168A, ASP168E, ASP171A, ASP171E, ASP192A, ASP192E, CYS199A, CYS199E, GLN169A, GLN169E, GLN179A, GLN179E, GLU145A, GLU145E, GLU230A, GLU230E, GLU234E, GLY201A, GLY201E, GLY202A, GLY202E, GLY227A, GLY227E, HIS236A, HIS236E, ILE167A, ILE167E, ILE170A, ILE170E, LEU176A, LEU176E, LEU197A, LEU197E, LEU198A, LEU198E, LEU229A, LEU229E, LYS238E, LYS244A, LYS244E, PHE195A, PHE195E, PHE225A, PRO144A, PRO144E, PRO165A, PRO165E, PRO241A, PRO241E, SER175A, SER175E, THR173A, THR173E, TYR196A, TYR196E, TYR224A, TYR224E, VAL174A, VAL174E
• B-C: ALA200B, ALA200C, ALA233B, ALA233C, ALA237B, ALA237C, ARG172B, ARG172C, ARG193B, ARG193C, ARG240B, ARG240C, ASN228B, ASP166B, ASP166C, ASP168B, ASP168C, ASP171B, ASP171C, ASP192B, ASP192C, CYS199B, CYS199C, GLN169B, GLN169C, GLN179B, GLN179C, GLU145B, GLU230B, GLU230C, GLU234B, GLY201B, GLY201C, GLY202B, GLY202C, GLY227B, GLY227C, HIS236B, HIS236C, ILE167B, ILE167C, ILE170B, ILE170C, LEU176B, LEU176C, LEU197B, LEU197C, LEU198B, LEU198C, LEU229B, LEU229C, LYS238B, LYS244B, LYS244C, PHE195B, PHE195C, PRO144B, PRO144C, PRO165B, PRO165C, PRO241B, PRO241C, SER175B, SER175C, THR173C, THR177C, TYR196B, TYR196C, TYR224B, TYR224C, VAL174B, VAL174C
• B-D: ARG124B, ARG270D, ARG61D, ASN15D, ASN51D, ASP126B, ASP19D, ASP53D, GLN90B, GLU123B, GLU17D, GLU21D, GLU268D, GLU52D, GLU54D, GLU56D, GLU92B, GLY16D, ILE121B, LEU18D, LEU20D, LEU85B, LEU94D, LYS119B, LYS14D, LYS57D, LYS89B, LYS93B, SER122B, THR125B, TYR120B
• C-E: ALA276C, ALA276E, ARG124C, ARG124E, ARG137C, ARG137E, ARG270C, ARG270E, ASN107C, ASN107E, ASN133E, ASN251C, ASN251E, ASN51C, ASN51E, ASN79C, ASN79E, GLN111C, GLN111E, GLN116C, GLN116E, GLU112C, GLU112E, GLU249C, GLU249E, GLU46C, GLU46E, GLU54E, GLU82C, GLU82E, GLY113C, GLY113E, GLY136C, GLY136E, GLY139C, GLY139E, GLY16C, GLY16E, GLY42C, GLY42E, GLY45C, GLY45E, GLY75E, GLY77C, GLY77E, HIS117C, HIS117E, ILE121C, ILE121E, ILE253C, ILE253E, LEU100C, LEU100E, LEU114C, LEU114E, LEU269C, LEU269E, LEU271C, LEU271E, LEU273C, LEU273E, LEU41C, LEU41E, LYS108C, LYS108E, LYS119C, LYS119E, LYS161C, LYS279E, LYS83C, LYS83E, PHE247C, PHE247E, PRO104C, PRO104E, PRO109C, PRO109E, PRO135C, PRO135E, PRO252C, PRO252E, PRO254C, PRO254E, PRO272C, PRO272E, PRO275C, PRO275E, PRO48C, PRO48E, SER277C, SER277E, SER47C, SER47E, SER80C, SER80E, THR103C, THR103E, THR110C, THR110E, THR138C, THR138E, THR250C, THR250E, THR43C, THR43E, THR44C, THR44E, THR49C, THR49E, THR78C, THR78E, THR81C, THR81E, THR84C, THR84E, TYR105C, TYR105E, TYR106C, TYR106E, TYR115C, TYR115E, TYR118C, TYR118E, TYR120C, TYR120E, TYR132C, TYR132E, VAL102C, VAL102E, VAL134C, VAL134E, VAL140C, VAL140E, VAL248C, VAL248E, VAL274C, VAL274E, VAL50C, VAL50E
• D-F: ALA200D, ALA200F, ALA233D, ALA233F, ALA237D, ALA237F, ARG172D, ARG172F, ARG193D, ARG193F, ARG240D, ARG240F, ASN164F, ASP166D, ASP166F, ASP168D, ASP168F, ASP171D, ASP171F, ASP192D, ASP192F, CYS199D, CYS199F, GLN169D, GLN169F, GLN179F, GLU145D, GLU145F, GLU230D, GLU230F, GLY201D, GLY201F, GLY202D, GLY202F, GLY227D, GLY227F, HIS236D, HIS236F, ILE167D, ILE167F, ILE170D, ILE170F, LEU176D, LEU176F, LEU197D, LEU197F, LEU198D, LEU198F, LEU229D, LEU229F, LYS244D, LYS244F, PHE195D, PHE195F, PRO144D, PRO144F, PRO165D, PRO165F, PRO241D, PRO241F, SER175D, SER175F, THR173F, TYR196D, TYR196F, TYR224D, TYR224F, VAL174D, VAL174F