3O93

high resolution crystal structures of streptococcus pneumoniae nicotinamidase with trapped intermediates provide insights into catalytic mechanism and inhibition by aldehydes

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 72
  • Norm. En. per Res.: -3.2719
• 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	0.0	-40.2668	-172.53	-212.7968	72	3	0	5585	6	56	51
A-C	-14.4668	1.2972	-61.5179	-74.6875	37	2	0	2883	2	13	15
A-D	0.0	19.8086	-257.556	-237.7474	100	6	2	9898	0	24	22
B-C	0.0	24.7551	-270.009	-245.254	100	6	2	10076	0	24	23
B-D	-19.8706	1.2649	-75.6341	-94.2399	39	4	0	3158	2	13	15
C-D	-2.1555	-62.9306	-170.494	-235.5801	72	3	0	5496	8	56	52

Interface residues

• A-B: ALA54A, ALA54B, ARG104A, ARG104B, ARG117A, ARG117B, ARG119A, ARG119B, ARG121A, ARG121B, ARG122A, ARG122B, ARG97A, ARG97B, ASN58A, ASN58B, ASP102A, ASP102B, ASP113A, ASP113B, ASP115A, ASP115B, ASP59A, ASP59B, CYS60A, CYS60B, GLU120A, GLU120B, GLU56A, GLU56B, GLU64A, GLU64B, GLY111A, GLY111B, HIS105A, HIS105B, HIS55A, HIS55B, HIS62A, HIS62B, ILE116A, ILE116B, ILE74A, ILE74B, LEU114A, LEU114B, LEU118A, LEU118B, LYS103A, LYS103B, MET101A, MET101B, PHE109A, PHE109B, PHE61A, PHE61B, PHE99A, PHE99B, PRO63A, PRO63B, SER107B, SER110A, SER110B, SER96A, SER96B, THR112A, THR112B, THR2A, THR2B, TYR47A, TYR47B, VAL123B
• A-C: ALA144A, ALA144C, ARG119A, ARG119C, ARG122A, ARG122C, ASN146A, ASN146C, ASP115A, ASP115C, ASP150A, ASP150C, GLU120A, GLU120C, GLY148A, GLY148C, ILE116A, ILE116C, ILE151A, ILE151C, LEU118A, LEU118C, LEU147A, LEU147C, PHE109C, SER124A, SER124C, THR125A, THR125C, TYR145A, TYR145C, TYR149A, TYR149C, VAL123A, VAL123C, VAL126A, VAL126C
• A-D: ALA108A, ALA108D, ALA141A, ALA141D, ALA144A, ALA169A, ALA169D, ALA179A, ALA179D, ARG104A, ARG104D, ASN146A, ASN146D, ASN165A, ASN165D, ASN175A, ASN175D, ASP134A, ASP134D, ASP143A, ASP143D, ASP150A, ASP150D, GLN167A, GLN167D, GLU164A, GLU164D, GLU64A, GLU64D, GLY111A, GLY111D, GLY148A, GLY148D, GLY171A, GLY171D, GLY178A, GLY178D, HIS105A, HIS105D, HIS139A, HIS139D, HIS166A, HIS166D, HIS172A, HIS172D, HIS55A, HIS55D, HIS62A, HIS62D, ILE135A, ILE135D, ILE142A, ILE142D, ILE151D, LEU132A, LEU132D, LEU138A, LEU138D, LEU147A, LEU147D, LEU177A, LEU177D, LEU67A, LEU67D, LYS174A, LYS174D, LYS66A, LYS66D, PHE109A, PHE109D, PHE168A, PHE168D, PHE173A, PHE173D, PHE68A, PHE68D, PRO63A, PRO63D, SER107A, SER107D, SER110A, SER110D, SER160A, SER160D, SER65A, SER65D, THR133A, THR133D, THR140A, THR140D, THR176A, THR176D, TRP162A, TRP162D, TYR106A, TYR106D, TYR145A, TYR145D, TYR149A, TYR149D
• B-C: ALA108B, ALA108C, ALA141B, ALA141C, ALA144B, ALA144C, ALA169B, ALA169C, ALA179B, ALA179C, ARG104B, ARG104C, ASN146B, ASN146C, ASN165B, ASN165C, ASN175B, ASN175C, ASP134B, ASP134C, ASP143B, ASP143C, ASP150B, ASP150C, GLN167B, GLN167C, GLU164B, GLU164C, GLU64B, GLU64C, GLY111B, GLY111C, GLY148B, GLY148C, GLY171B, GLY171C, GLY178B, GLY178C, HIS105B, HIS105C, HIS139B, HIS139C, HIS166B, HIS166C, HIS172B, HIS172C, HIS55B, HIS55C, HIS62B, HIS62C, ILE135B, ILE135C, ILE142B, ILE142C, LEU132B, LEU132C, LEU138B, LEU138C, LEU147B, LEU147C, LEU177B, LEU177C, LEU67B, LEU67C, LYS174B, LYS174C, LYS66B, LYS66C, PHE109B, PHE109C, PHE168B, PHE168C, PHE173B, PHE173C, PHE68B, PHE68C, PRO63B, PRO63C, SER107B, SER107C, SER110B, SER110C, SER160B, SER160C, SER65B, SER65C, THR133B, THR133C, THR140B, THR140C, THR176B, THR176C, TRP162B, TRP162C, TYR106B, TYR106C, TYR145B, TYR145C, TYR149B, TYR149C
• B-D: ALA144B, ALA144D, ARG119B, ARG119D, ARG122B, ARG122D, ASN146B, ASN146D, ASP115B, ASP115D, ASP143B, ASP150B, ASP150D, GLU120B, GLU120D, GLY148B, GLY148D, ILE116B, ILE116D, ILE151B, ILE151D, LEU118B, LEU118D, LEU147B, LEU147D, PHE109B, PHE109D, SER124B, SER124D, THR125B, THR125D, TYR145B, TYR145D, TYR149B, TYR149D, VAL123B, VAL123D, VAL126B, VAL126D
• C-D: ALA54C, ALA54D, ARG104C, ARG104D, ARG117C, ARG117D, ARG119C, ARG119D, ARG121C, ARG121D, ARG122C, ARG122D, ARG97C, ARG97D, ASP102C, ASP102D, ASP113C, ASP113D, ASP115C, ASP115D, ASP59C, ASP59D, CYS60C, CYS60D, GLU120C, GLU120D, GLU56C, GLU56D, GLU64C, GLU64D, GLY111C, GLY111D, HIS105C, HIS105D, HIS55C, HIS55D, HIS62C, HIS62D, ILE116C, ILE116D, ILE74C, ILE74D, LEU114C, LEU114D, LEU118C, LEU118D, LYS103C, LYS103D, MET101C, MET101D, PHE109C, PHE109D, PHE61C, PHE61D, PHE99C, PHE99D, PRO63C, PRO63D, SER107C, SER107D, SER110C, SER110D, SER96C, SER96D, THR112C, THR112D, THR2C, THR2D, TYR47C, TYR47D, VAL123C, VAL123D