3NFB

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

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 91
  • Norm. En. per Res.: -3.4676
• 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	-25.1739	-65.7422	-225.66	-316.5762	92	6	2	9330	6	42	31
A-C	-97.1968	-40.1413	-400.274	-537.6121	159	14	9	16156	6	38	30
A-D	-72.7752	33.4918	-347.706	-386.9894	131	12	9	14819	8	38	39
B-C	-64.4286	25.5243	-350.055	-388.9593	132	10	9	15010	8	38	39
B-D	-96.0301	-60.4464	-397.25	-553.7265	161	17	9	16145	6	38	30
C-D	-22.5658	-66.8709	-226.112	-315.5487	91	7	2	9382	6	42	32

Interface residues

• A-B: ALA311A, ALA311B, ALA67A, ALA67B, ALA68A, ALA68B, ARG268A, ARG268B, ARG271A, ARG271B, ARG272A, ARG272B, ARG308A, ARG308B, ASN314A, ASN314B, ASP315A, ASP315B, ASP317A, ASP317B, ASP86A, ASP86B, GLN265A, GLN265B, GLN90A, GLN90B, GLU267A, GLU267B, GLU87A, GLU87B, GLY304A, GLY304B, GLY305A, GLY305B, GLY65A, GLY65B, GLY89A, GLY89B, HIS264A, HIS264B, HIS299A, HIS299B, HIS83A, HIS83B, ILE301A, ILE301B, ILE312A, ILE312B, ILE313A, ILE313B, LEU261A, LEU261B, LEU303A, LEU303B, LEU309A, LEU309B, LEU84A, LEU84B, LEU92A, LEU92B, LYS306A, LYS306B, MET262A, MET262B, MET269A, MET269B, MET321A, MET321B, PHE124A, PHE124B, PHE325A, PHE325B, PRO263A, PRO263B, PRO302A, PRO302B, PRO307A, PRO307B, PRO310A, PRO310B, SER125A, SER125B, SER318A, SER318B, THR316A, THR316B, VAL300A, VAL300B, VAL85A, VAL85B, VAL88A, VAL88B
• A-C: ALA122A, ALA122C, ALA132A, ALA132C, ALA286A, ALA286C, ARG126A, ARG126C, ARG149A, ARG149C, ARG70A, ARG70C, ASN102A, ASN102C, ASN137A, ASN137C, ASN350A, ASN350C, ASN74A, ASN74C, ASP112A, ASP112C, ASP136A, ASP136C, ASP86A, ASP86C, GLN108A, GLN108C, GLN90A, GLN90C, GLU120A, GLU120C, GLU133A, GLU133C, GLU290A, GLU290C, GLU78A, GLU78C, GLU87A, GLU87C, GLY101A, GLY101C, GLY104A, GLY104C, GLY116A, GLY116C, GLY144A, GLY144C, GLY146A, GLY146C, GLY285A, GLY285C, GLY289A, GLY289C, GLY304A, GLY304C, GLY44A, GLY44C, GLY75A, GLY75C, GLY77A, GLY77C, GLY81A, GLY81C, GLY89A, GLY89C, GLY99A, GLY99C, HIS107A, HIS107C, HIS145A, HIS145C, HIS83A, HIS83C, ILE43A, ILE43C, ILE73A, ILE73C, LEU105A, LEU105C, LEU123A, LEU123C, LEU127A, LEU127C, LEU128A, LEU128C, LEU135A, LEU135C, LEU147A, LEU147C, LEU287A, LEU287C, LEU84A, LEU84C, LEU92A, LEU92C, MET110A, MET110C, MET111A, MET111C, MET41A, MET41C, MET82A, MET82C, PHE124A, PHE124C, PHE143A, PHE143C, PHE153A, PHE153C, PHE291A, PHE291C, PRO129A, PRO129C, SER109A, SER109C, SER114A, SER114C, SER125A, SER125C, SER250C, SER288A, SER288C, THR100A, THR100C, THR134A, THR134C, THR148A, THR148C, THR76A, THR76C, THR80A, THR80C, TRP113A, TRP113C, TRP79A, TRP79C, VAL103A, VAL103C, VAL106A, VAL106C, VAL115A, VAL115C, VAL118A, VAL118C, VAL130A, VAL130C, VAL131A, VAL131C, VAL142A, VAL142C, VAL42A, VAL42C, VAL72A, VAL72C, VAL85A, VAL85C, VAL88A, VAL88C
• A-D: ALA217A, ALA217D, ALA273A, ALA273D, ALA274A, ALA274D, ALA284A, ALA284D, ALA286A, ALA286D, ALA323A, ALA323D, ALA368A, ALA71D, 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, GLU224D, GLU290A, GLU290D, GLU319A, GLU319D, GLU333A, GLU333D, GLY13A, GLY209A, GLY218A, GLY218D, GLY276A, GLY276D, GLY278A, GLY278D, GLY281A, GLY281D, GLY285A, GLY285D, GLY289A, GLY289D, GLY327A, GLY327D, GLY75A, GLY75D, HIS208A, HIS208D, ILE216A, ILE216D, ILE365A, 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, 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, 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, GLU224C, GLU290B, GLU290C, GLU319B, GLU319C, GLU333B, GLU333C, GLY13C, GLY209B, GLY218B, GLY218C, GLY276B, GLY276C, GLY278B, GLY278C, GLY281B, GLY281C, GLY285B, GLY285C, GLY289B, GLY289C, GLY327B, GLY327C, GLY75B, GLY75C, HIS208B, HIS208C, ILE216B, ILE216C, ILE221C, 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, PRO371B, SER282B, SER282C, SER288B, SER288C, SER318B, SER318C, THR283B, THR283C, THR316B, THR316C, THR320B, THR320C, THR76B, THR76C, TYR178B, VAL219B, VAL219C, VAL277B, VAL277C, VAL328B, VAL328C, VAL329B, VAL329C, VAL72B, VAL72C
• B-D: ALA122B, ALA122D, ALA132B, ALA132D, ALA286B, ALA286D, ARG126B, ARG126D, ARG149B, ARG149D, ARG70B, ARG70D, ASN102B, ASN102D, ASN137B, ASN137D, ASN350B, ASN350D, ASN74B, ASN74D, ASP112B, ASP112D, ASP136B, ASP136D, ASP86B, ASP86D, GLN108B, GLN108D, GLN90B, GLN90D, GLU120B, GLU120D, GLU133B, GLU133D, GLU290B, GLU290D, GLU78B, GLU78D, GLU87B, GLU87D, GLY101B, GLY101D, GLY104B, GLY104D, GLY116B, GLY116D, GLY144B, GLY144D, GLY146B, GLY146D, GLY285B, GLY285D, GLY289B, GLY289D, GLY304B, GLY304D, GLY44B, GLY44D, GLY75B, GLY75D, GLY77B, GLY77D, GLY81B, GLY81D, GLY89B, GLY89D, GLY99B, GLY99D, HIS107B, HIS107D, HIS145B, HIS145D, HIS83B, HIS83D, ILE43B, ILE43D, ILE73B, ILE73D, LEU105B, LEU105D, LEU123B, LEU123D, LEU127B, LEU127D, LEU128B, LEU128D, LEU135B, LEU135D, LEU147B, LEU147D, LEU287B, LEU287D, LEU303D, LEU84B, LEU84D, LEU92B, LEU92D, MET110B, MET110D, MET111B, MET111D, MET41B, MET41D, MET82B, MET82D, PHE124B, PHE124D, PHE143B, PHE143D, PHE153B, PHE153D, PHE291B, PHE291D, PRO119D, PRO129B, PRO129D, SER109B, SER109D, SER114B, SER114D, SER125B, SER125D, SER250B, SER288B, SER288D, THR100B, THR100D, THR134B, THR134D, THR148B, THR148D, THR76B, THR76D, THR80B, THR80D, TRP113B, TRP113D, TRP79B, TRP79D, VAL103B, VAL103D, VAL106B, VAL106D, VAL115B, VAL115D, VAL118B, VAL118D, VAL130B, VAL130D, VAL131B, VAL131D, VAL142B, VAL142D, VAL42B, VAL42D, VAL72B, VAL72D, VAL85B, VAL85D, VAL88B, VAL88D
• C-D: ALA311C, ALA311D, ALA67C, ALA67D, ALA68C, ALA68D, ARG268C, ARG268D, ARG271C, ARG271D, ARG272C, ARG272D, ARG308C, ARG308D, ASN314C, ASN314D, ASP315C, ASP315D, ASP317C, ASP317D, ASP86C, ASP86D, GLN265C, GLN265D, GLN90C, GLN90D, GLU267C, GLU267D, GLU87C, GLU87D, GLY304C, GLY304D, GLY305C, GLY305D, GLY65C, GLY65D, GLY89C, GLY89D, HIS264C, HIS264D, HIS299C, HIS299D, HIS83C, HIS83D, ILE301C, ILE301D, ILE312C, ILE312D, ILE313C, ILE313D, LEU261C, LEU303C, LEU303D, LEU309C, LEU309D, LEU84C, LEU84D, LEU92C, LEU92D, LYS306C, LYS306D, MET262C, MET262D, MET269C, MET269D, MET321C, MET321D, PHE124C, PHE124D, PHE325C, PHE325D, PRO263C, PRO263D, PRO302C, PRO302D, PRO307C, PRO307D, PRO310C, PRO310D, SER125C, SER125D, SER318C, SER318D, THR316C, THR316D, VAL300C, VAL300D, VAL85C, VAL85D, VAL88C, VAL88D