3OEX

crystal structure of type i 3-dehydroquinate dehydratase (arod) from salmonella typhimurium with close loop conformation.

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 121
  • Norm. En. per Res.: -2.8137
• 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	-45.2798	-11.5148	-212.857	-269.6516	101	8	21	11462	0	13	10
A-C	-75.7502	-16.1833	-248.523	-340.4564	121	12	1	10968	1	43	51
A-D	0.0	0.0	-27.7969	-27.7969	30	0	1	1064	0	3	3
B-C	0.0	5.9055	-26.5775	-20.672	34	0	1	1205	0	4	4
C-D	-45.5021	-9.7478	-221.309	-276.5589	100	9	23	11342	0	14	10

Interface residues

• A-B: ALA179A, ALA179B, ALA187A, ALA187B, ALA215A, ALA215B, ALA240A, ALA240B, ALA252A, ALA252B, ARG194B, ARG213A, ARG213B, ARG243A, ARG243B, ASP180A, ASP180B, ASP241A, ASP241B, GLN192A, GLN192B, GLN236A, GLN236B, GLN251A, GLN251B, GLU190A, GLU190B, GLU193A, GLU193B, GLU217A, GLU217B, GLY209A, GLY209B, GLY216A, GLY216B, GLY220A, GLY220B, GLY235A, GLY235B, HIS250A, HIS250B, ILE211A, ILE211B, ILE237A, ILE237B, ILE248A, ILE248B, LEU182A, LEU182B, LEU184A, LEU184B, LEU185A, LEU185B, LEU214A, LEU214B, LEU242A, LEU242B, LEU246A, LEU246B, LEU249A, LEU249B, LYS178A, LYS178B, LYS207A, LYS207B, PHE219A, PHE219B, PRO175A, SER204A, SER204B, SER206A, SER206B, SER212A, SER212B, SER221A, SER221B, SER238A, SER238B, THR177A, THR177B, THR183A, THR183B, THR186A, THR186B, THR188A, THR188B, THR208A, THR208B, THR244A, THR244B, THR247A, VAL181A, VAL181B, VAL189A, VAL189B, VAL210A, VAL210B, VAL218A, VAL218B, VAL245A, VAL245B
• A-C: ALA172A, ALA227A, ALA227C, ALA231A, ALA231C, ALA233A, ALA233C, ALA53A, ALA53C, ALA84A, ALA84C, ALA91A, ALA91C, ARG48A, ARG48C, ARG82A, ARG82C, ASN142A, ASN142C, ASN54A, ASN54C, ASP144A, ASP144C, ASP180A, ASP180C, ASP241A, ASP50A, ASP50C, GLN176A, GLN176C, GLN236A, GLN236C, GLN90A, GLN90C, GLN96A, GLN96C, GLU86A, GLU86C, GLU89A, GLU89C, GLY209A, GLY209C, GLY235A, GLY235C, GLY24A, GLY24C, GLY87A, GLY87C, GLY88A, GLY88C, HIS143A, HIS143C, HIS146A, HIS146C, HIS51A, HIS51C, ILE237A, ILE237C, LEU92A, LEU92C, LYS147A, LYS147C, LYS178A, LYS178C, LYS207A, LYS207C, LYS229A, LYS229C, LYS230A, LYS230C, LYS25A, LYS25C, LYS85A, LYS85C, MET174A, MET174C, MET205A, MET205C, MET23A, MET23C, PHE145A, PHE145C, PHE52A, PHE52C, PHE81A, PHE81C, PRO175A, PRO175C, PRO234A, PRO234C, SER206A, SER206C, SER238A, SER238C, SER83A, SER83C, THR148A, THR148C, THR177A, THR177C, THR208A, THR208C, THR26A, THR26C, THR56A, THR56C, THR93A, THR93C, THR94A, THR94C, VAL173A, VAL181A, VAL181C, VAL210A, VAL210C, VAL228A, VAL239A, VAL49A, VAL49C, VAL55A, VAL55C
• A-D: ALA15D, ALA252D, ALA53A, ALA91A, ASN54A, ASP29A, ASP50A, GLN192D, GLN251D, GLN90A, GLN96A, GLU13D, GLU193D, GLU217D, GLU59A, GLU89A, GLY14D, HIS250D, HIS51A, ILE248D, ILE27A, LEU249D, LYS25A, PHE52A, SER60A, THR26A, THR56A, THR57A, THR93A, VAL218D
• B-C: ALA15B, ALA252B, ALA53C, ALA58C, ALA91C, ASN54C, ASP29C, ASP50C, GLN192B, GLN251B, GLN90C, GLN96C, GLU13B, GLU193B, GLU217B, GLU59C, GLU89C, GLY14B, HIS250B, HIS51C, ILE248B, ILE27C, LEU249B, LYS25C, PHE52C, SER60C, THR247B, THR26C, THR28C, THR56C, THR57C, THR93C, VAL218B, VAL55C
• C-D: ALA179C, ALA179D, ALA187C, ALA187D, ALA215C, ALA215D, ALA240C, ALA240D, ALA252C, ALA252D, ARG194C, ARG213C, ARG213D, ARG243C, ARG243D, ASP180C, ASP180D, ASP241C, ASP241D, GLN192C, GLN192D, GLN236C, GLN236D, GLN251C, GLN251D, GLU190C, GLU190D, GLU193C, GLU193D, GLU217C, GLU217D, GLY209C, GLY209D, GLY216C, GLY216D, GLY220C, GLY220D, GLY235C, GLY235D, HIS250C, HIS250D, ILE211C, ILE211D, ILE237C, ILE237D, ILE248C, ILE248D, LEU182C, LEU182D, LEU184C, LEU184D, LEU185C, LEU185D, LEU214C, LEU214D, LEU242C, LEU242D, LEU246C, LEU246D, LEU249C, LEU249D, LYS178C, LYS178D, LYS207C, LYS207D, PHE219C, PHE219D, PRO175C, SER204C, SER204D, SER206C, SER206D, SER212C, SER212D, SER221C, SER238C, SER238D, THR177C, THR177D, THR183C, THR183D, THR186C, THR186D, THR188C, THR188D, THR208C, THR208D, THR244C, THR244D, THR247C, VAL181C, VAL181D, VAL189C, VAL189D, VAL210C, VAL210D, VAL218C, VAL218D, VAL245C, VAL245D