2VHW

crystal structure of holo l-alanine dehydrogenase from mycobacterium tuberculosis in the open and closed conformation

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 174
  • Norm. En. per Res.: -3.2935
• Hub Node: A(4)

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	-38.3304	-2.2382	-190.432	-231.0006	83	10	0	6658	0	21	20
A-C	-52.7286	3.5193	-528.365	-577.5743	185	25	19	22279	0	28	23
A-D	-27.6353	-55.9537	-106.333	-189.922	76	4	5	4136	6	13	17
A-E	-22.0981	-56.2665	-102.983	-181.3476	79	7	5	4233	6	12	17
B-C	-38.4367	-55.389	-106.941	-200.7666	78	5	5	4276	6	13	17
B-D	-54.1698	-8.2356	-530.175	-592.5804	184	19	19	22265	0	28	23
B-F	-32.0521	-51.7203	-107.166	-190.9385	76	6	5	4316	6	12	16
C-E	-34.8327	-1.603	-189.203	-225.6387	84	8	0	6760	0	21	18
C-F	-21.7469	-45.2	-70.3617	-137.3087	58	3	2	2707	6	10	13
D-E	-24.297	-48.4899	-70.652	-143.4389	59	5	2	2759	6	11	13
D-F	-33.2979	-2.9083	-167.223	-203.4293	85	16	0	6659	0	22	19
E-F	-68.2194	19.0295	-523.883	-573.073	174	14	16	21629	0	22	21

Interface residues

• A-B: ALA169A, ALA169B, ALA192A, ALA192B, ALA209A, ALA209B, ARG205A, ARG205B, ARG214A, ARG214B, ARG218A, ARG218B, ARG231A, ARG231B, ASN188A, ASN188B, ASP170A, ASP170B, ASP198A, ASP198B, ASP202A, ASP202B, ASP208A, ASP208B, CYS212A, CYS212B, GLN206A, GLN206B, GLU167A, GLU167B, GLU210B, GLU224A, GLU224B, GLY161A, GLY161B, GLY162A, GLY162B, GLY165A, GLY165B, GLY189A, GLY189B, GLY191A, GLY191B, GLY213A, GLY213B, HIS216A, HIS216B, ILE201A, ILE201B, ILE215A, ILE215B, LEU197A, LEU197B, LEU204A, LEU204B, LEU207A, LEU207B, LYS203A, LYS203B, PHE211A, PHE211B, PRO164A, PRO164B, PRO168A, PRO168B, SER220A, SER220B, THR193A, THR193B, THR195A, THR195B, THR217A, THR217B, TYR219A, TYR219B, VAL163A, VAL163B, VAL166A, VAL166B, VAL194A, VAL194B, VAL196A, VAL196B
• A-C: ALA131A, ALA131C, ALA137A, ALA137C, ALA141A, ALA141C, ALA142A, ALA142C, ALA146A, ALA146C, ALA169A, ALA169C, ALA187A, ALA187C, ALA192A, ALA192C, ALA303A, ALA303C, ALA312A, ALA312C, ALA316A, ALA316C, ALA44A, ALA44C, ARG139A, ARG139C, ARG151A, ARG151C, ARG156A, ARG156C, ARG15A, ARG15C, ARG185A, ARG185C, ARG214A, ARG214C, ASN11A, ASN12A, ASN12C, ASN182A, ASN182C, ASN188A, ASN188C, ASN300A, ASN300C, ASN315A, ASN315C, ASP233A, ASP233C, ASP284A, ASP284C, ASP49A, ASP49C, GLN143A, GLN143C, GLN153A, GLN153C, GLU135A, GLU135C, GLU13A, GLU13C, GLU167A, GLU167C, GLU41A, GLU41C, GLY138A, GLY138C, GLY145A, GLY145C, GLY154A, GLY154C, GLY155A, GLY155C, GLY157A, GLY157C, GLY161A, GLY161C, GLY162A, GLY162C, GLY165A, GLY165C, GLY189A, GLY189C, GLY191A, GLY191C, GLY261A, GLY261C, GLY40A, GLY42A, GLY42C, HIS148A, HIS148C, ILE186A, ILE186C, ILE45A, ILE45C, LEU140A, LEU140C, LEU149A, LEU149C, LEU159A, LEU159C, LEU234C, LEU313A, LEU313C, LYS259A, LYS259C, LYS307A, LYS307C, MET133A, MET133C, MET150A, MET150C, MET160A, MET160C, MET190A, MET190C, MET301A, MET301C, PHE14A, PHE14C, PRO132A, PRO132C, PRO164A, PRO164C, PRO168A, PRO168C, PRO260A, PRO260C, PRO286A, PRO286C, PRO302A, PRO302C, PRO306A, PRO306C, SER134A, SER134C, SER304A, SER304C, SER309A, SER309C, SER43A, SER43C, THR152A, THR152C, THR178A, THR178C, THR19A, THR19C, THR282A, THR282C, THR287A, THR287C, THR308A, THR308C, THR310A, THR310C, THR314A, THR314C, THR46A, THR46C, TYR147A, TYR147C, TYR181A, TYR181C, TYR283A, TYR283C, TYR296A, TYR296C, TYR311A, TYR311C, VAL136A, VAL136C, VAL144A, VAL144C, VAL158A, VAL158C, VAL163A, VAL163C, VAL166A, VAL166C, VAL298A, VAL298C, VAL305A, VAL305C
• A-D: ALA126D, ALA131D, ALA209A, ALA21D, ALA222A, ALA24D, ALA312D, ALA316D, ALA52D, ALA53D, ARG139D, ARG185D, ARG205A, ARG214A, ARG218A, ARG28D, ARG29D, ASN182D, ASN188D, ASN200A, ASN315D, ASP124D, ASP198A, ASP202A, ASP208A, ASP49D, CYS212A, GLN206A, GLN206D, GLU135D, GLU210A, GLU210D, GLU224A, GLU226A, GLU25D, GLY189D, GLY213A, GLY22D, GLY54D, ILE186D, ILE199A, ILE201A, ILE215A, ILE45D, LEU127D, LEU129D, LEU130D, LEU204A, LEU207A, LEU225A, LEU313D, LEU322D, MET133D, MET318D, PHE211A, PHE211D, PHE50D, PRO128D, PRO132D, PRO20D, PRO319D, SER134D, SER220A, SER221A, THR122D, THR178D, THR19D, THR217A, THR314D, THR317D, TYR181D, TYR219A, TYR223A, TYR311D, TYR320D, VAL23D
• A-E: ALA126A, ALA131A, ALA209E, ALA21A, ALA222E, ALA24A, ALA312A, ALA316A, ALA52A, ALA53A, ARG139A, ARG185A, ARG205E, ARG214E, ARG218E, ARG28A, ARG29A, ASN182A, ASN188A, ASN200E, ASN315A, ASP124A, ASP198E, ASP202E, ASP208E, ASP49A, CYS212E, GLN206A, GLN206E, GLU135A, GLU210A, GLU210E, GLU224E, GLU226E, GLU25A, GLY189A, GLY213E, GLY22A, GLY54A, ILE186A, ILE199E, ILE201E, ILE215E, ILE45A, LEU127A, LEU129A, LEU130A, LEU204E, LEU207E, LEU225E, LEU249E, LEU313A, LEU322A, LYS248E, MET133A, MET318A, PHE211A, PHE211E, PHE50A, PRO128A, PRO132A, PRO20A, PRO247E, PRO319A, SER134A, SER220E, SER221E, THR122A, THR178A, THR19A, THR217E, THR314A, THR317A, TYR181A, TYR219E, TYR223E, TYR311A, TYR320A, VAL23A
• B-C: ALA126C, ALA131C, ALA209B, ALA21C, ALA222B, ALA24C, ALA312C, ALA316C, ALA48C, ALA52C, ALA53C, ARG139C, ARG185C, ARG205B, ARG214B, ARG218B, ARG28C, ARG29C, ASN182C, ASN200B, ASN315C, ASP124C, ASP198B, ASP202B, ASP208B, ASP49C, CYS212B, GLN206B, GLU135C, GLU210B, GLU210C, GLU224B, GLU226B, GLU25C, GLY189C, GLY213B, GLY22C, GLY54C, ILE186C, ILE199B, ILE201B, ILE215B, ILE45C, LEU127C, LEU129C, LEU130C, LEU204B, LEU207B, LEU225B, LEU249B, LEU313C, LEU322C, LYS248B, LYS307C, MET133C, MET318C, PHE211B, PHE211C, PHE50C, PRO128C, PRO132C, PRO20C, PRO319C, SER134C, SER220B, SER221B, THR122C, THR178C, THR19C, THR217B, THR314C, THR317C, TYR181C, TYR219B, TYR223B, TYR311C, TYR320C, VAL23C
• B-D: ALA131B, ALA131D, ALA137B, ALA137D, ALA141B, ALA141D, ALA142B, ALA142D, ALA146B, ALA146D, ALA169B, ALA169D, ALA187B, ALA187D, ALA192B, ALA192D, ALA303B, ALA303D, ALA312B, ALA312D, ALA316B, ALA316D, ALA44B, ALA44D, ARG139B, ARG139D, ARG151B, ARG151D, ARG156B, ARG156D, ARG15B, ARG15D, ARG185B, ARG185D, ARG214B, ARG214D, ASN11B, ASN11D, ASN12B, ASN12D, ASN182B, ASN182D, ASN188B, ASN188D, ASN300B, ASN300D, ASN315B, ASN315D, ASP233B, ASP233D, ASP284B, ASP284D, ASP49B, ASP49D, GLN143B, GLN143D, GLN153B, GLN153D, GLU135B, GLU135D, GLU13B, GLU13D, GLU167B, GLU167D, GLU41B, GLU41D, GLY138B, GLY138D, GLY145B, GLY145D, GLY154B, GLY154D, GLY155B, GLY155D, GLY157B, GLY157D, GLY161B, GLY161D, GLY162B, GLY162D, GLY165B, GLY165D, GLY189B, GLY189D, GLY191B, GLY191D, GLY261B, GLY261D, GLY42B, GLY42D, HIS148B, HIS148D, ILE186B, ILE186D, ILE45B, ILE45D, LEU140B, LEU140D, LEU149B, LEU149D, LEU159B, LEU159D, LEU313B, LEU313D, LYS259B, LYS259D, LYS307B, LYS307D, MET133B, MET133D, MET150B, MET150D, MET160B, MET160D, MET190B, MET190D, MET301B, MET301D, PHE14B, PHE14D, PRO132B, PRO132D, PRO164B, PRO164D, PRO168B, PRO168D, PRO260B, PRO260D, PRO286B, PRO286D, PRO302B, PRO302D, PRO306B, PRO306D, SER134B, SER134D, SER304B, SER304D, SER309B, SER309D, SER43B, SER43D, THR152B, THR152D, THR178B, THR178D, THR19B, THR19D, THR282B, THR282D, THR287B, THR287D, THR308B, THR308D, THR310B, THR310D, THR314B, THR314D, THR46B, THR46D, TYR147B, TYR147D, TYR181B, TYR181D, TYR283B, TYR283D, TYR296B, TYR296D, TYR311B, TYR311D, VAL136B, VAL136D, VAL144B, VAL144D, VAL158B, VAL158D, VAL163B, VAL163D, VAL166B, VAL166D, VAL298B, VAL298D, VAL305B, VAL305D
• B-F: ALA126B, ALA131B, ALA209F, ALA21B, ALA222F, ALA24B, ALA312B, ALA316B, ALA52B, ALA53B, ARG139B, ARG185B, ARG205F, ARG214F, ARG218F, ARG28B, ARG29B, ASN182B, ASN188B, ASN200F, ASN315B, ASP124B, ASP198F, ASP202F, ASP208F, ASP49B, CYS212F, GLN206B, GLN206F, GLU135B, GLU210B, GLU210F, GLU224F, GLU226F, GLU25B, GLY189B, GLY213F, GLY22B, GLY54B, ILE186B, ILE199F, ILE201F, ILE215F, ILE45B, LEU127B, LEU129B, LEU130B, LEU204F, LEU207F, LEU225F, LEU313B, LEU322B, MET133B, MET318B, PHE211B, PHE211F, PHE50B, PRO128B, PRO132B, PRO20B, PRO319B, SER134B, SER220F, SER221F, THR122B, THR178B, THR19B, THR217F, THR314B, THR317B, TYR181B, TYR219F, TYR223F, TYR311B, TYR320B, VAL23B
• C-E: ALA169C, ALA169E, ALA192C, ALA192E, ALA209C, ALA209E, ARG205C, ARG205E, ARG214C, ARG214E, ARG218C, ARG218E, ARG231C, ARG231E, ASN188C, ASN188E, ASP170C, ASP170E, ASP198C, ASP198E, ASP202C, ASP202E, ASP208C, ASP208E, CYS212C, CYS212E, GLN206C, GLN206E, GLU167C, GLU167E, GLU224C, GLU224E, GLY161C, GLY161E, GLY162C, GLY162E, GLY165C, GLY165E, GLY189C, GLY189E, GLY191C, GLY191E, GLY213C, GLY213E, HIS216C, HIS216E, ILE201C, ILE201E, ILE215C, ILE215E, LEU197C, LEU197E, LEU204C, LEU204E, LEU207C, LEU207E, LYS203C, LYS203E, PHE211C, PHE211E, PRO164C, PRO164E, PRO168C, PRO168E, SER220C, SER220E, SER221C, THR193C, THR193E, THR195C, THR195E, THR217C, THR217E, TYR219C, TYR219E, TYR223C, VAL163C, VAL163E, VAL166C, VAL166E, VAL194C, VAL194E, VAL196C, VAL196E
• C-F: ALA126F, ALA131F, ALA209C, ALA21F, ALA222C, ALA312F, ALA316F, ARG139F, ARG185F, ARG205C, ARG214C, ARG218C, ASN182F, ASN188F, ASN315F, ASP124F, ASP202C, ASP208C, CYS212C, GLN206C, GLN206F, GLU135F, GLU210C, GLU210F, GLU224C, GLY189F, GLY213C, ILE186F, ILE199C, ILE201C, ILE215C, LEU127F, LEU129F, LEU130F, LEU204C, LEU207C, LEU313F, LEU322F, MET133F, MET318F, PHE211C, PHE211F, PRO128F, PRO132F, PRO319F, SER134F, SER220C, SER221C, THR122F, THR178F, THR217C, THR314F, THR317F, TYR181F, TYR219C, TYR223C, TYR311F, TYR320F
• D-E: ALA126E, ALA131E, ALA209D, ALA21E, ALA222D, ALA312E, ALA316E, ARG139E, ARG185E, ARG205D, ARG214D, ARG218D, ASN182E, ASN188E, ASN315E, ASP124E, ASP198D, ASP202D, ASP208D, CYS212D, GLN206D, GLN206E, GLU135E, GLU210D, GLU210E, GLU224D, GLY189E, GLY213D, ILE186E, ILE199D, ILE201D, ILE215D, LEU127E, LEU129E, LEU130E, LEU204D, LEU207D, LEU313E, MET133E, MET318E, PHE211D, PHE211E, PRO128E, PRO132E, PRO20E, PRO319E, SER134E, SER220D, SER221D, THR122E, THR178E, THR19E, THR314E, THR317E, TYR181E, TYR219D, TYR223D, TYR311E, TYR320E
• D-F: ALA169D, ALA169F, ALA192D, ALA192F, ALA209D, ALA209F, ARG205D, ARG205F, ARG214D, ARG214F, ARG218D, ARG218F, ARG231D, ARG231F, ASN188D, ASN188F, ASP170D, ASP170F, ASP198D, ASP198F, ASP202D, ASP202F, ASP208D, ASP208F, CYS212D, CYS212F, GLN206D, GLN206F, GLU167D, GLU167F, GLU210D, GLU224D, GLU224F, GLY161D, GLY161F, GLY162D, GLY162F, GLY165D, GLY165F, GLY189D, GLY189F, GLY191D, GLY191F, GLY213D, GLY213F, HIS216D, HIS216F, ILE201D, ILE201F, ILE215D, ILE215F, LEU197D, LEU197F, LEU204D, LEU204F, LEU207D, LEU207F, LYS203D, LYS203F, PHE211D, PHE211F, PRO164D, PRO164F, PRO168D, PRO168F, SER220D, SER220F, SER221D, THR193D, THR193F, THR195D, THR195F, THR217D, THR217F, TYR219D, TYR219F, TYR223D, VAL163D, VAL163F, VAL166D, VAL166F, VAL194D, VAL194F, VAL196D, VAL196F
• E-F: ALA131E, ALA131F, ALA137E, ALA137F, ALA141E, ALA141F, ALA142E, ALA142F, ALA146E, ALA146F, ALA169E, ALA169F, ALA187E, ALA187F, ALA192E, ALA192F, ALA303E, ALA303F, ALA312E, ALA312F, ALA44E, ALA44F, ARG139E, ARG139F, ARG151E, ARG151F, ARG156E, ARG156F, ARG15E, ARG15F, ARG185E, ARG185F, ARG214E, ARG214F, ASN11E, ASN11F, ASN12E, ASN12F, ASN182E, ASN182F, ASN188E, ASN188F, ASN300E, ASN300F, ASN315E, ASN315F, ASP233E, ASP233F, ASP284E, ASP284F, GLN143E, GLN143F, GLN153E, GLN153F, GLU135E, GLU135F, GLU13E, GLU13F, GLU167E, GLU167F, GLU41E, GLU41F, GLY138E, GLY138F, GLY145E, GLY145F, GLY154E, GLY154F, GLY155E, GLY155F, GLY157E, GLY157F, GLY161E, GLY161F, GLY162E, GLY162F, GLY165E, GLY165F, GLY189E, GLY189F, GLY191E, GLY191F, GLY261E, GLY261F, GLY42E, GLY42F, HIS148E, HIS148F, ILE186E, ILE186F, LEU140E, LEU140F, LEU149E, LEU149F, LEU159E, LEU159F, LEU313E, LEU313F, LYS259E, LYS259F, LYS307E, LYS307F, MET133E, MET133F, MET150E, MET150F, MET160E, MET160F, MET190E, MET190F, MET301E, MET301F, PHE14E, PHE14F, PRO132E, PRO132F, PRO164E, PRO164F, PRO168E, PRO168F, PRO260E, PRO260F, PRO286E, PRO286F, PRO302E, PRO302F, PRO306E, PRO306F, SER134E, SER134F, SER304E, SER304F, SER309E, SER309F, SER43E, SER43F, THR152E, THR152F, THR178E, THR178F, THR282E, THR282F, THR287E, THR287F, THR308E, THR308F, THR310E, THR310F, THR314E, THR314F, TYR147E, TYR147F, TYR181E, TYR181F, TYR283E, TYR283F, TYR296E, TYR296F, TYR311E, TYR311F, VAL136E, VAL136F, VAL144E, VAL144F, VAL158E, VAL158F, VAL163E, VAL163F, VAL166E, VAL166F, VAL298E, VAL298F, VAL305E, VAL305F