3DLA

x-ray crystal structure of glutamine-dependent nad+ synthetase from mycobacterium tuberculosis bound to naad+ and don

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 144
  • Norm. En. per Res.: -4.9912
• 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	-141.8268	-192.3323	-384.574	-718.7331	144	36	5	16164	18	81	89
A-D	-57.6172	12.7084	-488.848	-533.7568	184	32	10	21313	0	46	55
B-C	-63.5516	6.2424	-517.069	-574.3782	183	37	10	21462	1	44	56
B-D	-186.5559	-170.1157	-1143.61	-1500.2816	349	53	12	43727	31	173	132
C-D	-118.6145	-207.536	-400.01	-726.1605	147	27	5	16068	17	81	89

Interface residues

• A-B: ALA137B, ALA189A, ALA190A, ALA192A, ALA194A, ALA27B, ALA28B, ALA659A, ALA665A, ALA72B, ALA76B, ARG100B, ARG102B, ARG128B, ARG133B, ARG134B, ARG143B, ARG147B, ARG280A, ARG283A, ARG285A, ARG293A, ARG294A, ARG297A, ARG305A, ARG576A, ARG580A, ARG654A, ARG658A, ARG666A, ARG98B, ASN292A, ASN29B, ASP140B, ASP241B, ASP25B, ASP290A, ASP291A, ASP307A, ASP62B, ASP656A, ASP662A, ASP670A, ASP67B, ASP71B, GLN135B, GLN573A, GLN633A, GLN66B, GLN671A, GLU129B, GLU132B, GLU142B, GLU188A, GLU237B, GLU277A, GLU282A, GLU301A, GLU61B, GLU74B, GLY139B, GLY141B, GLY144B, GLY193A, GLY236B, GLY24B, GLY287A, GLY578A, GLY655A, HIS101B, HIS99B, ILE103B, ILE23B, ILE584A, ILE60B, ILE667A, ILE672A, LEU124B, LEU160A, LEU191A, LEU225A, LEU242B, LEU278A, LEU279A, LEU284A, LEU575A, LEU64B, LEU65B, LEU669A, LEU69B, LEU70B, LEU97B, LYS121B, LYS583A, LYS644A, MET136B, MET286A, MET663A, PHE130B, PHE155B, PHE289A, PHE579A, PHE628A, PHE634A, PRO120B, PRO138B, PRO167A, PRO26B, PRO581A, PRO653A, PRO660A, PRO96B, SER122B, SER164A, SER238B, SER281A, SER56B, SER582A, SER59B, SER637A, SER652A, SER661A, SER664A, SER68B, THR157B, THR195A, THR22B, THR239B, THR240B, THR288A, THR300A, TRP657A, TRP668A, TYR104B, TYR123B, TYR131B, TYR577A, TYR58B, TYR629A, VAL170A, VAL574A, VAL625A, VAL63B, VAL73B
• A-D: ALA357A, ALA357D, ALA432A, ALA432D, ALA459A, ALA459D, ALA470A, ALA470D, ALA638A, ALA638D, ALA659A, ALA659D, ARG294A, ARG294D, ARG297A, ARG297D, ARG354A, ARG354D, ARG356A, ARG356D, ARG433A, ARG433D, ARG462A, ARG462D, ARG468A, ARG468D, ARG473A, ARG473D, ARG636A, ARG636D, ARG654A, ARG654D, ARG658A, ARG658D, ASN456A, ASN456D, ASN471A, ASN471D, ASN641A, ASN641D, ASP291A, ASP291D, ASP427A, ASP427D, ASP430A, ASP430D, ASP451D, ASP464A, ASP464D, ASP497A, ASP497D, ASP656D, ASP662A, ASP662D, GLN353A, GLN353D, GLN458A, GLN458D, GLN472A, GLN472D, GLN498A, GLN498D, GLN633A, GLN633D, GLU425A, GLU425D, GLU455A, GLU455D, GLY350A, GLY350D, GLY429A, GLY429D, GLY440A, GLY440D, GLY460A, GLY460D, GLY474A, GLY494A, GLY494D, GLY496A, GLY496D, GLY642D, GLY655A, GLY655D, HIS295A, HIS295D, HIS437A, HIS437D, HIS441A, HIS441D, HIS501A, HIS501D, ILE426A, ILE426D, ILE428A, ILE428D, ILE439A, ILE439D, ILE469A, ILE469D, ILE476A, ILE476D, LEU355A, LEU355D, LEU358A, LEU358D, LEU399A, LEU399D, LEU434A, LEU434D, LEU436A, LEU436D, LEU461A, LEU461D, LEU466A, LEU466D, LEU639A, LEU639D, LYS635A, LYS635D, MET435A, MET435D, MET499A, MET499D, MET663A, MET663D, PHE397A, PHE397D, PHE454A, PHE454D, PHE467A, PHE467D, PHE631A, PHE631D, PHE634A, PHE634D, PRO442D, PRO640A, PRO640D, PRO653A, PRO653D, PRO660A, PRO660D, SER424D, SER444D, SER500A, SER500D, SER630A, SER630D, SER637A, SER637D, SER652A, SER652D, SER661A, SER661D, SER664A, SER664D, THR431A, THR431D, THR438A, THR438D, THR453A, THR453D, THR463A, THR463D, THR492A, THR492D, TRP657A, TRP657D, TYR443D, TYR465A, TYR465D, TYR493A, TYR493D, TYR502A, TYR502D, VAL452A, VAL452D, VAL457A, VAL457D, VAL477A, VAL477D, VAL495A, VAL495D
• B-C: ALA357B, ALA357C, ALA432B, ALA432C, ALA459B, ALA459C, ALA470B, ALA470C, ALA638B, ALA638C, ALA659B, ALA659C, ARG294B, ARG294C, ARG297B, ARG297C, ARG354B, ARG354C, ARG356B, ARG356C, ARG433B, ARG433C, ARG462B, ARG462C, ARG468B, ARG468C, ARG473B, ARG473C, ARG636B, ARG636C, ARG654B, ARG654C, ARG658B, ARG658C, ASN456B, ASN456C, ASN471B, ASN471C, ASN641B, ASN641C, ASP291B, ASP291C, ASP427B, ASP427C, ASP430B, ASP430C, ASP451C, ASP464B, ASP464C, ASP497B, ASP497C, ASP656B, ASP662B, ASP662C, GLN353B, GLN353C, GLN458B, GLN458C, GLN472B, GLN472C, GLN498B, GLN498C, GLN633B, GLN633C, GLU425B, GLU425C, GLU455B, GLU455C, GLY350B, GLY350C, GLY429B, GLY429C, GLY440B, GLY440C, GLY460B, GLY460C, GLY474B, GLY494B, GLY494C, GLY496B, GLY496C, GLY642C, GLY655B, GLY655C, HIS295B, HIS295C, HIS437B, HIS437C, HIS441B, HIS441C, HIS501B, HIS501C, ILE426B, ILE426C, ILE428B, ILE428C, ILE439B, ILE439C, ILE469B, ILE469C, ILE476B, ILE476C, LEU355B, LEU355C, LEU358B, LEU358C, LEU399B, LEU399C, LEU434B, LEU434C, LEU436B, LEU436C, LEU461B, LEU461C, LEU466B, LEU466C, LEU639B, LEU639C, LYS635B, LYS635C, MET435B, MET435C, MET499B, MET499C, MET663B, MET663C, PHE397B, PHE397C, PHE454B, PHE454C, PHE467B, PHE467C, PHE631B, PHE631C, PHE634B, PHE634C, PRO442C, PRO640B, PRO640C, PRO653B, PRO653C, PRO660B, PRO660C, SER444C, SER500B, SER500C, SER630B, SER630C, SER637B, SER637C, SER652B, SER652C, SER661B, SER661C, SER664B, SER664C, THR431B, THR431C, THR438B, THR438C, THR453B, THR453C, THR463B, THR463C, THR492B, THR492C, TRP657B, TRP657C, TYR443C, TYR465B, TYR465C, TYR493B, TYR493C, TYR502B, TYR502C, VAL452B, VAL452C, VAL457B, VAL457C, VAL477B, VAL477C, VAL495B, VAL495C
• B-D: ALA187B, ALA187D, ALA189B, ALA189D, ALA190B, ALA190D, ALA192B, ALA192D, ALA210B, ALA210D, ALA217B, ALA217D, ALA220B, ALA220D, ALA222B, ALA222D, ALA226B, ALA226D, ALA243B, ALA243D, ALA255B, ALA255D, ALA343B, ALA343D, ALA357B, ALA357D, ALA383B, ALA383D, ALA506D, ALA650B, ALA650D, ARG128B, ARG128D, ARG133B, ARG133D, ARG134B, ARG134D, ARG143B, ARG143D, ARG209B, ARG209D, ARG213B, ARG213D, ARG214B, ARG214D, ARG218B, ARG218D, ARG223B, ARG223D, ARG262B, ARG262D, ARG268B, ARG268D, ARG283B, ARG283D, ARG285B, ARG285D, ARG293B, ARG293D, ARG294B, ARG294D, ARG335B, ARG335D, ARG354B, ARG354D, ARG356B, ARG356D, ARG386B, ARG386D, ARG576B, ARG576D, ARG654B, ARG654D, ARG658B, ARG658D, ASN253B, ASN253D, ASN292B, ASN292D, ASN345B, ASN345D, ASN503B, ASN503D, ASN641B, ASN641D, ASP140B, ASP140D, ASP158D, ASP178B, ASP178D, ASP212B, ASP212D, ASP241B, ASP241D, ASP245B, ASP245D, ASP290B, ASP290D, ASP291B, ASP291D, ASP339B, ASP339D, ASP385B, ASP385D, ASP656B, ASP656D, CYS224B, CYS224D, CYS340B, CYS340D, GLN247B, GLN247D, GLN338B, GLN338D, GLN347B, GLN347D, GLN353B, GLN353D, GLU129B, GLU129D, GLU132B, GLU132D, GLU142B, GLU142D, GLU177B, GLU177D, GLU188B, GLU188D, GLU211B, GLU211D, GLU235B, GLU235D, GLU237B, GLU237D, GLU261B, GLU261D, GLU282B, GLU282D, GLU298B, GLU298D, GLU342B, GLU342D, GLU352B, GLU352D, GLU387B, GLU387D, GLU61B, GLU61D, GLY139B, GLY139D, GLY141B, GLY141D, GLY208B, GLY208D, GLY234B, GLY234D, GLY236B, GLY236D, GLY254B, GLY254D, GLY266B, GLY266D, GLY287B, GLY287D, GLY350B, GLY350D, GLY388B, GLY388D, GLY507B, GLY507D, GLY642B, GLY642D, GLY648B, GLY648D, GLY649B, GLY649D, GLY655B, GLY655D, HIS20B, HIS20D, HIS295B, HIS295D, HIS296B, HIS296D, HIS382B, HIS382D, HIS647B, HIS647D, ILE205B, ILE205D, ILE207B, ILE207D, ILE23B, ILE23D, ILE346B, ILE346D, LEU124B, LEU124D, LEU191B, LEU191D, LEU197B, LEU197D, LEU215B, LEU215D, LEU216B, LEU216D, LEU225B, LEU225D, LEU242B, LEU242D, LEU284B, LEU284D, LEU299B, LEU299D, LEU336B, LEU336D, LEU351B, LEU351D, LEU355B, LEU355D, LEU512B, LEU512D, LEU516B, LEU516D, LEU575B, LEU575D, LEU639B, LEU639D, LEU651B, LEU651D, LYS121B, LYS121D, LYS265B, LYS265D, LYS644B, LYS644D, MET179B, MET179D, MET183B, MET183D, MET286B, MET286D, PHE130B, PHE130D, PHE180B, PHE180D, PHE263B, PHE263D, PHE289B, PHE289D, PHE303B, PHE328B, PHE328D, PHE572D, PRO125B, PRO125D, PRO138B, PRO138D, PRO182B, PRO182D, PRO184B, PRO184D, PRO185B, PRO185D, PRO204B, PRO204D, PRO264B, PRO264D, PRO327B, PRO327D, PRO330B, PRO330D, PRO509B, PRO509D, PRO640B, PRO640D, PRO643B, PRO643D, PRO653B, PRO653D, SER122B, SER122D, SER186B, SER186D, SER219B, SER219D, SER221B, SER221D, SER238B, SER238D, SER281B, SER281D, SER349B, SER349D, SER59D, SER646B, SER646D, SER652B, SER652D, THR126B, THR126D, THR157B, THR157D, THR206B, THR206D, THR21B, THR21D, THR22B, THR22D, THR239B, THR239D, THR240B, THR240D, THR288B, THR288D, THR300B, THR300D, TRP244B, TRP244D, TRP251B, TRP251D, TRP657B, TRP657D, TYR123B, TYR123D, TYR127B, TYR127D, TYR131B, TYR131D, TYR341B, TYR341D, TYR344B, TYR344D, TYR360B, TYR360D, TYR502B, TYR502D, TYR577B, TYR577D, VAL181B, VAL181D, VAL329B, VAL329D, VAL348B, VAL348D, VAL508B, VAL508D, VAL645B, VAL645D
• C-D: ALA137D, ALA189C, ALA190C, ALA192C, ALA194C, ALA27D, ALA28D, ALA659C, ALA665C, ALA72D, ALA76D, ARG100D, ARG102D, ARG128D, ARG133D, ARG134D, ARG143D, ARG147D, ARG280C, ARG283C, ARG285C, ARG293C, ARG294C, ARG297C, ARG305C, ARG576C, ARG580C, ARG654C, ARG658C, ARG666C, ARG674C, ARG98D, ASN29D, ASP140D, ASP165C, ASP241D, ASP25D, ASP290C, ASP291C, ASP307C, ASP62D, ASP656C, ASP662C, ASP670C, ASP67D, ASP71D, ASP75D, GLN135D, GLN573C, GLN633C, GLN66D, GLN671C, GLU129D, GLU132D, GLU142D, GLU188C, GLU237D, GLU277C, GLU282C, GLU301C, GLU61D, GLU74D, GLY139D, GLY141D, GLY144D, GLY193C, GLY236D, GLY24D, GLY287C, GLY578C, GLY57D, GLY655C, HIS101D, HIS99D, ILE103D, ILE23D, ILE584C, ILE60D, ILE667C, ILE672C, LEU160C, LEU191C, LEU225C, LEU242D, LEU278C, LEU279C, LEU284C, LEU575C, LEU64D, LEU65D, LEU669C, LEU69D, LEU70D, LEU97D, LYS121D, LYS583C, LYS644C, MET136D, MET286C, MET663C, PHE130D, PHE155D, PHE289C, PHE579C, PHE628C, PHE634C, PRO120D, PRO138D, PRO167C, PRO26D, PRO581C, PRO653C, PRO660C, PRO96D, SER122D, SER164C, SER238D, SER281C, SER56D, SER582C, SER59D, SER637C, SER652C, SER661C, SER664C, SER68D, THR157D, THR195C, THR22D, THR239D, THR240D, THR276C, THR288C, THR300C, TRP657C, TRP668C, TYR104D, TYR123D, TYR131D, TYR577C, TYR58D, TYR629C, VAL170C, VAL574C, VAL625C, VAL63D, VAL73D