2C8H

structure of the pn loop q182a mutant c3bot1 exoenzyme (nad-bound state, crystal form i)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 32
  • Norm. En. per Res.: -2.6307
• 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	-2.4048	0.0	-14.8957	-17.3005	22	0	0	821	0	6	3
A-C	-26.9533	-7.5706	-87.8552	-122.3791	67	2	1	3710	1	12	11
A-D	-37.7658	8.7737	-85.1113	-114.1034	56	3	0	3655	2	8	10
B-C	-20.9978	-5.976	-57.2096	-84.1835	32	2	1	2298	0	28	24
B-D	-7.4644	5.3776	-93.0902	-95.177	45	0	2	3749	0	12	10
C-D	0.0	-4.3295	-23.9661	-28.2956	44	0	0	1592	1	12	9

Interface residues

• A-B: ALA154A, ARG167B, ASN145A, ASN147A, ASN151A, ASN164B, ASN249B, ASP166B, GLU156A, GLY148A, HIS224B, ILE150A, ILE248B, LYS152A, LYS165B, LYS235A, LYS94B, MET244B, SER146A, THR149A, THR153A, THR222B
• A-C: ALA133A, ALA160C, ALA182A, ALA208A, ALA210A, ALA247C, ALA83A, ARG186A, ARG219C, ARG91A, ASN116C, ASN141A, ASN145A, ASN147A, ASN249C, ASN87A, ASN98C, ASP112C, ASP131A, ASP204A, GLN140A, GLN212A, GLN92A, GLU109C, GLU214A, GLU85A, GLY148A, GLY211A, GLY88A, GLY99C, HIS220C, ILE105C, ILE203A, ILE206A, ILE248C, ILE86A, ILE97C, LEU213A, LYS106C, LYS113C, LYS161C, LYS165C, LYS199C, LYS251C, LYS56A, LYS81A, LYS89A, LYS94C, PHE100C, PHE183A, PHE209A, PRO132A, PRO205A, PRO250C, SER146A, SER181A, SER207A, SER78A, SER82A, SER84A, THR246C, THR80A, TYR170C, TYR202A, VAL108C, VAL77A, VAL96C
• A-D: ALA182A, ALA184A, ALA210A, ALA55A, ALA57D, ARG186A, ARG229A, ARG229D, ASN123D, ASN179A, ASN44D, ASN51A, ASN51D, ASP233A, ASP53A, ASP53D, GLN236A, GLN47A, GLN47D, GLN54A, GLN54D, GLU122D, GLU48A, GLU48D, GLY185A, ILE124D, ILE189A, ILE238A, ILE238D, ILE52A, ILE52D, LEU213A, LYS191A, LYS191D, LYS193D, LYS235A, LYS56A, LYS56D, MET125D, MET178A, MET178D, PHE127A, PHE127D, PHE183A, PHE49A, PHE49D, SER181A, SER231A, SER232A, SER232D, THR240D, THR45D, THR50A, THR50D, TYR46D, VAL180A
• B-C: ALA158B, ALA158C, ALA160B, ALA160C, ASN164B, ASN164C, ASP166B, ASP166C, ASP226B, ASP226C, ASP227B, ASP227C, GLU156B, GLU156C, HIS224B, HIS224C, ILE225B, ILE225C, LEU163B, LEU163C, LYS157B, LYS157C, LYS159B, LYS159C, LYS161B, LYS161C, LYS165B, LYS165C, MET228B, MET228C, PHE162B, PHE162C
• B-D: ALA154B, ALA158B, ALA208D, ALA210D, ALA75D, ASN141B, ASN145B, ASN151B, ASN60D, ASP204D, GLN140B, GLN212D, GLN92B, GLU138B, GLU156B, GLU74D, GLY136B, GLY211D, ILE203D, ILE206D, ILE76D, LEU135B, LEU143B, LEU144B, LYS152B, LYS157B, LYS161B, LYS56D, LYS64D, LYS70D, LYS73D, LYS81D, PHE139B, PHE155B, PHE209D, PRO205D, SER207D, SER69D, SER78D, THR137B, THR142B, THR153B, THR80D, TYR63D, VAL77D
• C-D: ALA182D, ALA184D, ALA195C, ALA61C, ARG186D, ASN116C, ASN123C, ASN145D, ASN147D, ASN44C, ASP131D, ASP233D, GLN212D, GLN236D, GLN62C, GLY148D, GLY185D, GLY197C, GLY245C, ILE52D, LEU144D, LYS117C, LYS119C, LYS196C, LYS235D, LYS251C, LYS64C, LYS65C, MET118C, MET243C, MET244C, PHE183D, PRO121C, PRO132D, PRO187D, SER146D, SER181D, SER198C, SER232D, THR120C, THR149D, THR242C, TYR46C, TYR66C