3V8E

crystal structure of the yeast nicotinamidase pnc1p bound to the inhibitor nicotinaldehyde

• Total interactions analyzed: 21
• Total true interactions: 9
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 20
  • Norm. En. per Res.: -7.62
• 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	-25.8063	-16.8018	-118.686	-161.2941	64	13	2	5912	3	30	23
A-C	-22.7508	-0.4846	-129.952	-153.1873	67	6	2	5847	2	28	24
A-D	0.0	2.7692	-1.218	1.5513	10	0	0	195	0	4	7
B-C	0.0	0.0	-0.943	-0.943	8	0	0	158	0	4	7
C-D	-18.9925	-13.7956	-132.152	-164.9401	65	4	2	5960	2	30	23
C-G	0.0	0.0	-2.3837	-2.3837	9	0	0	213	0	5	7
D-E	-18.6198	-87.4736	-46.3062	-152.3996	20	2	0	1414	8	22	14
D-G	-9.7833	-8.1057	-128.748	-146.637	67	6	2	5633	2	29	24
E-F	-21.835	-16.7297	-128.859	-167.4238	67	7	2	5860	2	29	23

Interface residues

• A-B: ARG128A, ARG50B, ARG56A, ARG79A, ASN11B, ASN139A, ASN146A, ASN98B, ASP106B, ASP110B, ASP121A, ASP127A, ASP12B, ASP136A, ASP144A, GLN103B, GLN107B, GLN111B, GLU150A, GLY101B, GLY18B, HIS116B, HIS135A, HIS141A, HIS152A, ILE108B, ILE119B, LEU104B, LEU125A, LEU149A, LEU17B, LYS115B, LYS118A, LYS122A, LYS142A, LYS147A, LYS151A, LYS97A, LYS97B, MET109B, MET145A, PHE124A, PHE134A, PHE140A, PRO16B, PRO54A, PRO78A, PRO80A, SER102B, SER15B, SER19B, THR114B, THR126A, THR143A, THR99B, TRP100B, TRP52A, TRP52B, TYR130A, TYR148A, VAL105B, VAL112B, VAL113B, VAL120A
• A-C: ARG128C, ARG50A, ARG56C, ARG79C, ASN11A, ASN139C, ASN146C, ASN98A, ASP106A, ASP110A, ASP121C, ASP127C, ASP12A, ASP136C, ASP144C, GLN103A, GLN107A, GLN111A, GLN37A, GLU150C, GLY101A, GLY18A, HIS116A, HIS135C, HIS141C, HIS152C, HIS57C, ILE108A, ILE119A, LEU104A, LEU125C, LEU149C, LEU17A, LYS115A, LYS118C, LYS122C, LYS142C, LYS147C, LYS151C, LYS97A, LYS97C, MET109A, MET145C, PHE124C, PHE134C, PHE140C, PRO16A, PRO54C, PRO78C, PRO80C, SER102A, SER15A, SER19A, THR114A, THR126C, THR143C, THR21A, THR99A, TRP100A, TRP52A, TRP52C, TYR130C, TYR148C, VAL105A, VAL112A, VAL113A, VAL120C
• A-D: ARG79D, ASN30A, ASP82D, ASP83D, GLU26A, GLU27A, GLY81D, ILE29A, PRO31A, PRO80D
• B-C: ARG79C, ASN30B, ASP82C, GLU26B, GLU27B, GLY81C, PRO31B, PRO80C
• C-D: ARG128D, ARG50C, ARG56D, ARG79D, ASN11C, ASN139D, ASN146D, ASN98C, ASP106C, ASP110C, ASP121D, ASP127D, ASP12C, ASP136D, ASP144D, GLN103C, GLN107C, GLN111C, GLU150D, GLY101C, GLY18C, HIS116C, HIS135D, HIS141D, HIS152D, ILE108C, ILE119C, LEU104C, LEU125D, LEU149D, LEU17C, LYS115C, LYS118D, LYS122D, LYS142D, LYS147D, LYS151D, LYS97C, LYS97D, MET109C, MET145D, PHE124D, PHE134D, PHE140D, PRO16C, PRO54D, PRO78D, PRO80D, SER102C, SER15C, SER19C, THR114C, THR126D, THR143D, THR99C, TRP100C, TRP52C, TRP52D, TYR130D, TYR148D, VAL105C, VAL112C, VAL113C, VAL120D, VAL93C
• C-G: ARG79G, ASN30C, ASP82G, GLU26C, GLU27C, GLY81G, ILE29C, PRO31C, PRO80G
• D-E: ARG45D, ASN200E, ASP194E, ASP195E, ASP42D, GLU150D, GLU197E, HIS152D, HIS153D, HIS44D, ILE199E, LYS151D, LYS201E, LYS2D, MET1D, PRO196E, SER193E, THR154D, TYR148D, VAL198E
• D-G: ARG128G, ARG50D, ARG56G, ARG79G, ASN11D, ASN139G, ASN146G, ASN98D, ASP106D, ASP110D, ASP121G, ASP127G, ASP12D, ASP136G, ASP144G, GLN103D, GLN107D, GLN111D, GLU150G, GLU26D, GLY101D, GLY18D, HIS116D, HIS135G, HIS141G, HIS152G, HIS57G, ILE108D, ILE119D, LEU104D, LEU125G, LEU149G, LEU17D, LYS115D, LYS118G, LYS122G, LYS142G, LYS147G, LYS151G, LYS97D, LYS97G, MET109D, MET145G, PHE124G, PHE134G, PHE140G, PRO16D, PRO54G, PRO78G, PRO80G, SER102D, SER15D, SER19D, THR114D, THR126G, THR143G, THR21D, THR99D, TRP100D, TRP52D, TRP52G, TYR130G, TYR148G, VAL105D, VAL112D, VAL113D, VAL120G
• E-F: ARG128E, ARG50F, ARG56E, ARG79E, ASN11F, ASN139E, ASN146E, ASN98F, ASP106F, ASP110F, ASP121E, ASP127E, ASP12F, ASP136E, ASP144E, GLN103F, GLN107F, GLN111F, GLN37F, GLU150E, GLY101F, GLY18F, HIS116F, HIS135E, HIS141E, HIS152E, HIS57E, ILE108F, ILE119F, LEU104F, LEU125E, LEU149E, LEU17F, LYS115F, LYS118E, LYS122E, LYS142E, LYS147E, LYS151E, LYS97E, LYS97F, MET109F, MET145E, PHE124E, PHE134E, PHE140E, PRO16F, PRO54E, PRO78E, PRO80E, SER102F, SER15F, SER19F, THR114F, THR126E, THR143E, THR99F, TRP100F, TRP52E, TRP52F, TYR130E, TYR148E, VAL105F, VAL112F, VAL113F, VAL120E, VAL96F