2C8A

structure of the wild-type c3bot1 exoenzyme (nicotinamide- bound state, crystal form i)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 44
  • Norm. En. per Res.: -2.3869
• 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	-14.6977	0.0	-21.6121	-36.3098	21	1	0	778	0	6	5
A-C	-30.1886	-4.8932	-84.6088	-119.6906	60	3	0	3558	0	10	11
A-D	-39.2923	14.7928	-111.112	-135.6115	62	10	0	4509	2	11	11
B-C	-25.8665	21.4906	-67.2029	-71.5788	44	4	1	2981	0	38	27
B-D	-16.9459	5.2795	-93.3563	-105.0227	44	5	2	4041	0	10	9
C-D	0.0	-2.1383	-24.1206	-26.2589	45	0	0	1642	0	11	9

Interface residues

• A-B: ARG167B, ASN145A, ASN147A, ASN164B, ASP166B, GLY148A, HIS224B, ILE225B, LEU168B, LYS152A, LYS161B, LYS165B, LYS235A, LYS94B, PHE162B, SER146A, SER232A, THR149A, THR222B, TYR170B, TYR223B
• A-C: ALA160C, ALA208A, ALA210A, ALA247C, ALA83A, ARG186A, ARG219C, ASN116C, ASN145A, ASN147A, ASN164C, ASN249C, ASN60A, ASN98C, ASP112C, ASP131A, ASP204A, GLN140A, GLN182A, GLN212A, GLU109C, GLU85A, GLY148A, GLY211A, GLY88A, GLY95C, GLY99C, HIS220C, ILE105C, ILE203A, ILE206A, ILE248C, ILE86A, ILE97C, LEU168C, LEU213A, LYS113C, LYS161C, LYS165C, LYS199C, LYS251C, LYS56A, LYS81A, LYS89A, LYS94C, PHE183A, PHE209A, PRO205A, PRO250C, SER146A, SER181A, SER207A, SER78A, SER82A, SER84A, THR246C, THR80A, TYR170C, TYR202A, VAL96C
• A-D: ALA184A, ALA210A, ALA55A, ALA57D, ALA61D, ARG186A, ARG229D, ASN123D, ASN179A, ASN179D, ASN51A, ASN51D, ASN60D, ASP227D, ASP233A, ASP53A, ASP53D, GLN182A, GLN236A, GLN47A, GLN47D, GLN54A, GLN54D, GLU122D, GLU48A, GLU48D, GLY185A, GLY234A, ILE124D, ILE189A, ILE238A, ILE238D, ILE52A, ILE52D, LEU213A, LYS191A, LYS191D, LYS193D, LYS235A, LYS56A, LYS56D, LYS64D, MET125D, MET178A, MET178D, PHE127A, PHE127D, PHE183A, PHE49A, PHE49D, PRO187A, SER181A, SER231A, SER232A, SER232D, THR240D, THR45D, THR50A, THR50D, TRP58D, TYR46D, VAL180A
• B-C: ALA158B, ALA158C, ALA160B, ALA160C, ARG229B, ARG229C, ASN164B, ASN164C, ASN44B, ASP166C, ASP226B, ASP226C, ASP227B, ASP227C, GLU156B, GLU156C, HIS224B, HIS224C, ILE225B, ILE225C, LEU163B, LEU163C, LEU230B, LEU230C, LYS152C, LYS157B, LYS157C, LYS159B, LYS159C, LYS161B, LYS161C, LYS165B, LYS165C, LYS193B, LYS193C, MET228B, MET228C, PHE155B, PHE155C, PHE162B, PHE162C, THR153C, THR240B, THR240C
• B-D: ALA154B, ALA158B, ALA208D, ALA210D, ALA75D, ASN141B, ASN145B, ASN151B, ASN60D, ASP204D, GLN140B, GLU138B, GLU156B, GLU74D, GLY136B, GLY211D, ILE150B, ILE203D, ILE206D, LEU135B, LEU143B, LEU144B, LYS152B, LYS157B, LYS161B, LYS56D, LYS70D, LYS73D, LYS81D, PHE139B, PHE155B, PHE209D, PRO205D, SER146B, SER207D, SER69D, SER71D, SER78D, THR137B, THR142B, THR153B, THR80D, TYR63D, VAL77D
• C-D: ALA184D, ALA195C, ALA61C, ARG186D, ASN116C, ASN123C, ASN145D, ASN147D, ASP131D, ASP233D, GLN182D, GLN212D, GLN236D, GLN62C, GLU122C, GLY148D, GLY185D, GLY197C, ILE52D, LEU144D, LYS117C, LYS119C, LYS196C, LYS235D, LYS251C, LYS64C, LYS65C, MET118C, MET243C, MET244C, PHE115C, PHE183D, PRO121C, PRO132D, PRO187D, SER146D, SER181D, SER198C, SER232D, THR120C, THR149D, THR242C, THR45C, TYR46C, TYR66C