3NDV

crystal structure of the n-terminal beta-aminopeptidase bapa in complex with ampicillin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 94
  • Norm. En. per Res.: -3.5078
• 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	-88.7629	-37.5864	-417.477	-543.8262	164	16	11	16796	7	38	31
A-C	-20.872	-67.3235	-234.386	-322.5816	95	7	2	9580	6	44	33
A-D	-63.5528	-11.1693	-367.271	-441.9931	139	14	9	15575	9	40	40
B-C	-67.8579	-27.7639	-380.311	-475.9328	137	17	9	15912	10	40	40
B-D	-25.1272	-67.8558	-236.752	-329.735	94	9	2	9624	6	44	33
C-D	-99.7948	-41.0616	-412.211	-553.0674	164	18	10	16763	6	38	31

Interface residues

• A-B: ALA122A, ALA122B, ALA132A, ALA132B, ALA286A, ALA286B, ARG126A, ARG126B, ARG149A, ARG149B, ARG70A, ARG70B, ASN102A, ASN102B, ASN137A, ASN137B, ASN350A, ASN350B, ASN74A, ASN74B, ASP112A, ASP112B, ASP136A, ASP136B, ASP141A, ASP141B, ASP86A, ASP86B, GLN108A, GLN108B, GLN90A, GLN90B, GLU120A, GLU120B, GLU121B, GLU133A, GLU133B, GLU290A, GLU290B, GLU78A, GLU78B, GLU87A, GLU87B, GLY101A, GLY101B, GLY104A, GLY104B, GLY116A, GLY116B, GLY144A, GLY144B, GLY146A, GLY146B, GLY285A, GLY285B, GLY289A, GLY289B, GLY304A, GLY304B, GLY44A, GLY44B, GLY75A, GLY75B, GLY77A, GLY77B, GLY81A, GLY81B, GLY89A, GLY89B, GLY99A, GLY99B, HIS107A, HIS107B, HIS145A, HIS145B, HIS83A, HIS83B, ILE43A, ILE43B, ILE73A, ILE73B, LEU105A, LEU105B, LEU123A, LEU123B, LEU127A, LEU127B, LEU128A, LEU128B, LEU135A, LEU135B, LEU147A, LEU147B, LEU287A, LEU287B, LEU303A, LEU84A, LEU84B, LEU92A, LEU92B, MET110A, MET110B, MET111A, MET111B, MET41A, MET41B, MET82A, MET82B, PHE124A, PHE124B, PHE143A, PHE143B, PHE153A, PHE153B, PHE291A, PHE291B, PRO119B, PRO129A, PRO129B, SER109A, SER109B, SER114A, SER114B, SER125A, SER125B, SER250B, SER288A, SER288B, THR100A, THR100B, THR134A, THR134B, THR148A, THR148B, THR76A, THR76B, THR80A, THR80B, TRP113A, TRP113B, TRP79A, TRP79B, VAL103A, VAL103B, VAL106A, VAL106B, VAL115A, VAL115B, VAL118A, VAL118B, VAL130A, VAL130B, VAL131A, VAL131B, VAL142A, VAL142B, VAL42A, VAL42B, VAL72A, VAL72B, VAL85A, VAL85B, VAL88A, VAL88B
• A-C: ALA311A, ALA311C, ALA67A, ALA67C, ALA68A, ALA68C, ARG268A, ARG268C, ARG271A, ARG271C, ARG272A, ARG272C, ARG308A, ARG308C, ASN314A, ASN314C, ASP315A, ASP315C, ASP317A, ASP317C, ASP86A, ASP86C, GLN265A, GLN265C, GLN90A, GLN90C, GLU267A, GLU267C, GLU87A, GLU87C, GLY304A, GLY304C, GLY305A, GLY305C, GLY65A, GLY65C, GLY89A, GLY89C, HIS264A, HIS264C, HIS299A, HIS299C, HIS83A, HIS83C, ILE301A, ILE301C, ILE312A, ILE312C, ILE313A, ILE313C, LEU261A, LEU261C, LEU303A, LEU303C, LEU309A, LEU309C, LEU84A, LEU84C, LEU92A, LEU92C, LYS306A, LYS306C, MET262A, MET262C, MET269A, MET269C, MET321A, MET321C, PHE124A, PHE124C, PHE325A, PHE325C, PHE91A, PHE91C, PRO263A, PRO263C, PRO302A, PRO302C, PRO307A, PRO307C, PRO310A, PRO310C, SER125A, SER125C, SER318A, SER318C, THR196A, THR316A, THR316C, VAL300A, VAL300C, VAL85A, VAL85C, VAL88A, VAL88C
• A-D: ALA217A, ALA217D, ALA273A, ALA273D, ALA274A, ALA274D, ALA284A, ALA284D, ALA286A, ALA286D, ALA323A, ALA323D, ALA368A, ALA368D, ALA71A, ARG189A, ARG189D, ARG215A, ARG215D, ARG268A, ARG268D, ARG271A, ARG271D, ARG272A, ARG272D, ARG279A, ARG279D, ARG326A, ARG326D, ARG369A, ARG369D, ASN212A, ASN212D, ASN280A, ASN280D, ASN314A, ASN314D, ASN322A, ASN322D, ASN74A, ASN74D, ASP210A, ASP210D, ASP213A, ASP213D, ASP315A, ASP315D, ASP317A, ASP317D, GLN220A, GLN220D, GLN330A, GLN330D, GLU12A, GLU12D, GLU224A, GLU224D, GLU267A, GLU267D, GLU290A, GLU290D, GLU319A, GLU319D, GLU333A, GLU333D, GLY209A, GLY209D, GLY218A, GLY218D, GLY276A, GLY276D, GLY278A, GLY278D, GLY281A, GLY281D, GLY285A, GLY285D, GLY289A, GLY289D, GLY327A, GLY327D, GLY75A, GLY75D, HIS208A, HIS208D, ILE216A, ILE216D, ILE253A, ILE253D, ILE365D, ILE73A, ILE73D, LEU214A, LEU214D, LEU251A, LEU251D, LEU275A, LEU275D, LEU287A, LEU287D, LEU324A, LEU324D, LYS223A, LYS223D, MET321A, MET321D, PHE11A, PHE11D, PHE325A, PHE325D, PHE370A, PHE370D, PRO10A, PRO10D, PRO371A, SER282A, SER282D, SER288A, SER288D, SER318A, SER318D, THR283A, THR283D, THR316A, THR316D, THR320A, THR320D, THR76A, THR76D, VAL219A, VAL219D, VAL277A, VAL277D, VAL328A, VAL328D, VAL329A, VAL329D, VAL72A, VAL72D
• B-C: ALA217B, ALA217C, ALA273B, ALA273C, ALA274B, ALA274C, ALA284B, ALA284C, ALA286B, ALA286C, ALA323B, ALA323C, ALA368B, ALA368C, ARG189B, ARG189C, ARG215B, ARG215C, ARG268B, ARG268C, ARG271B, ARG271C, ARG272B, ARG272C, ARG279B, ARG279C, ARG326B, ARG326C, ARG369B, ARG369C, ASN212B, ASN212C, ASN280B, ASN280C, ASN314B, ASN314C, ASN322B, ASN322C, ASN74B, ASN74C, ASP210B, ASP210C, ASP213B, ASP213C, ASP315B, ASP315C, ASP317B, ASP317C, GLN220B, GLN220C, GLN330B, GLN330C, GLU12B, GLU12C, GLU224B, GLU224C, GLU290B, GLU290C, GLU319B, GLU319C, GLU333B, GLU333C, GLY13C, GLY209B, GLY209C, GLY218B, GLY218C, GLY276B, GLY276C, GLY278B, GLY278C, GLY281B, GLY281C, GLY285B, GLY285C, GLY289B, GLY289C, GLY327B, GLY327C, GLY75B, GLY75C, HIS208B, HIS208C, ILE216B, ILE216C, ILE221C, ILE365B, ILE365C, ILE73B, ILE73C, LEU214B, LEU214C, LEU251B, LEU251C, LEU275B, LEU275C, LEU287B, LEU287C, LEU324B, LEU324C, LYS223B, LYS223C, MET321B, MET321C, MET366C, PHE11B, PHE11C, PHE325B, PHE325C, PHE370B, PHE370C, PRO10B, PRO10C, SER282B, SER282C, SER288B, SER288C, SER318B, SER318C, THR283B, THR283C, THR316B, THR316C, THR320B, THR320C, THR76B, THR76C, VAL219B, VAL219C, VAL277B, VAL277C, VAL328B, VAL328C, VAL329B, VAL329C, VAL72B, VAL72C
• B-D: ALA311B, ALA311D, ALA67B, ALA67D, ALA68B, ALA68D, ARG268B, ARG268D, ARG271B, ARG271D, ARG272B, ARG272D, ARG308B, ARG308D, ASN314B, ASN314D, ASP315B, ASP315D, ASP317B, ASP317D, ASP86B, ASP86D, GLN265B, GLN265D, GLN90B, GLN90D, GLU267B, GLU267D, GLU87B, GLU87D, GLY304B, GLY304D, GLY305B, GLY305D, GLY65B, GLY65D, GLY89B, GLY89D, HIS264B, HIS264D, HIS299B, HIS299D, HIS83B, HIS83D, ILE301B, ILE301D, ILE312B, ILE312D, ILE313B, ILE313D, LEU261B, LEU261D, LEU303B, LEU303D, LEU309B, LEU309D, LEU84B, LEU84D, LEU92B, LEU92D, LYS306B, LYS306D, MET262B, MET262D, MET269B, MET269D, MET321B, MET321D, PHE124B, PHE124D, PHE325B, PHE325D, PHE91B, PHE91D, PRO263B, PRO263D, PRO302B, PRO302D, PRO307B, PRO307D, PRO310B, PRO310D, SER125B, SER125D, SER318B, SER318D, THR316B, THR316D, VAL300B, VAL300D, VAL85B, VAL85D, VAL88B, VAL88D
• C-D: ALA122C, ALA122D, ALA132C, ALA132D, ALA286C, ALA286D, ARG126C, ARG126D, ARG149C, ARG149D, ARG70C, ARG70D, ASN102C, ASN102D, ASN137C, ASN137D, ASN350C, ASN350D, ASN74C, ASN74D, ASP112C, ASP112D, ASP136C, ASP136D, ASP141D, ASP86C, ASP86D, GLN108C, GLN108D, GLN90C, GLN90D, GLU120C, GLU120D, GLU121C, GLU121D, GLU133C, GLU133D, GLU290C, GLU290D, GLU78C, GLU78D, GLU87C, GLU87D, GLY101C, GLY101D, GLY104C, GLY104D, GLY116C, GLY116D, GLY144C, GLY144D, GLY146C, GLY146D, GLY285C, GLY285D, GLY289C, GLY289D, GLY304D, GLY44C, GLY44D, GLY75C, GLY75D, GLY77C, GLY77D, GLY81C, GLY81D, GLY89C, GLY89D, GLY99C, GLY99D, HIS107C, HIS107D, HIS145C, HIS145D, HIS83C, HIS83D, ILE43C, ILE43D, ILE73C, ILE73D, LEU105C, LEU105D, LEU123C, LEU123D, LEU127C, LEU127D, LEU128C, LEU128D, LEU135C, LEU135D, LEU147C, LEU147D, LEU287C, LEU287D, LEU303D, LEU84C, LEU84D, LEU92C, LEU92D, MET110C, MET110D, MET111C, MET111D, MET41C, MET41D, MET82C, MET82D, PHE124C, PHE124D, PHE143C, PHE143D, PHE153C, PHE153D, PHE291C, PHE291D, PRO119C, PRO129C, PRO129D, SER109C, SER109D, SER114C, SER114D, SER125C, SER125D, SER250C, SER250D, SER288C, SER288D, THR100C, THR100D, THR134C, THR134D, THR148C, THR148D, THR76C, THR76D, THR80C, THR80D, TRP113C, TRP113D, TRP79C, TRP79D, VAL103C, VAL103D, VAL106C, VAL106D, VAL115C, VAL115D, VAL118C, VAL118D, VAL130C, VAL130D, VAL131C, VAL131D, VAL142C, VAL142D, VAL42C, VAL42D, VAL72C, VAL72D, VAL85C, VAL85D, VAL88C, VAL88D