3M7W

crystal structure of type i 3-dehydroquinate dehydratase (arod) from salmonella typhimurium lt2 in covalent complex with dehydroquinate

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-F
  • Int. Res.: 120
  • Norm. En. per Res.: -3.4183
• Hub Node: C(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	-3.9832	0.0	-36.637	-40.6202	33	0	1	1388	0	5	4
A-D	-50.6756	-10.5862	-235.494	-296.7558	101	12	23	11975	0	12	9
B-C	-56.7865	-20.7659	-243.981	-321.5334	102	18	22	11988	1	12	10
B-D	-69.7611	-22.4446	-301.058	-393.2638	122	14	1	11865	0	45	54
B-F	-3.3526	0.0	-36.822	-40.1746	31	0	1	1251	0	4	4
C-D	-9.5151	0.0	-42.8365	-52.3516	34	1	1	1556	0	4	5
C-E	-8.7918	5.0535	-41.1792	-44.9175	36	1	1	1521	0	4	8
C-F	-81.9242	-23.0387	-305.229	-410.1919	120	14	1	12007	0	48	55
E-F	-41.5045	-8.6653	-235.721	-285.8907	101	7	19	11783	0	13	10

Interface residues

• A-B: ALA15A, ALA252A, ALA53B, ALA58B, ALA91B, ASN54B, ASP29B, ASP50B, GLN192A, GLN251A, GLN90B, GLN96B, GLU13A, GLU193A, GLU217A, GLU59B, GLU89B, GLY14A, HIS250A, HIS51B, ILE248A, ILE27B, LEU249A, LYS25B, PHE52B, SER60B, THR247A, THR26B, THR56B, THR57B, THR93B, VAL218A, VAL55B
• A-D: ALA179A, ALA179D, ALA187A, ALA187D, ALA215A, ALA215D, ALA240A, ALA240D, ALA252A, ALA252D, ARG194A, ARG213A, ARG213D, ARG243A, ARG243D, ASP180A, ASP180D, ASP241A, ASP241D, GLN192A, GLN192D, GLN236A, GLN236D, GLN251A, GLN251D, GLU190A, GLU190D, GLU193A, GLU193D, GLU217A, GLU217D, GLY209A, GLY209D, GLY216A, GLY216D, GLY220A, GLY220D, GLY235A, GLY235D, HIS250A, HIS250D, ILE211A, ILE211D, ILE237A, ILE237D, ILE248A, ILE248D, LEU182A, LEU182D, LEU184A, LEU184D, LEU185A, LEU185D, LEU214A, LEU214D, LEU242A, LEU242D, LEU246A, LEU246D, LEU249A, LEU249D, LYS178A, LYS178D, LYS207A, LYS207D, PHE219A, PHE219D, PRO175A, PRO175D, SER204A, SER204D, SER206A, SER206D, SER212A, SER212D, SER238A, SER238D, THR177A, THR177D, THR183A, THR183D, THR186A, THR186D, THR188A, THR188D, THR208A, THR208D, THR244A, THR244D, THR247A, THR247D, VAL181A, VAL181D, VAL189A, VAL189D, VAL210A, VAL210D, VAL218A, VAL218D, VAL245A, VAL245D
• B-C: ALA179B, ALA179C, ALA187B, ALA187C, ALA215B, ALA215C, ALA240B, ALA240C, ALA252B, ALA252C, ARG194B, ARG213B, ARG213C, ARG243B, ARG243C, ASP180B, ASP180C, ASP241B, ASP241C, GLN192B, GLN192C, GLN236B, GLN236C, GLN251B, GLN251C, GLU190B, GLU190C, GLU193B, GLU193C, GLU217B, GLU217C, GLY209B, GLY209C, GLY216B, GLY216C, GLY220B, GLY220C, GLY235B, GLY235C, HIS250B, HIS250C, ILE211B, ILE211C, ILE237B, ILE237C, ILE248B, ILE248C, LEU182B, LEU182C, LEU184B, LEU184C, LEU185B, LEU185C, LEU214B, LEU214C, LEU242B, LEU242C, LEU246B, LEU246C, LEU249B, LEU249C, LYS178B, LYS178C, LYS207B, LYS207C, PHE219B, PHE219C, PRO175B, PRO175C, SER204B, SER204C, SER206B, SER206C, SER212B, SER212C, SER221B, SER221C, SER238B, SER238C, THR177B, THR177C, THR183B, THR183C, THR186B, THR186C, THR188B, THR188C, THR208B, THR208C, THR244B, THR244C, THR247C, VAL181B, VAL181C, VAL189B, VAL189C, VAL210B, VAL210C, VAL218B, VAL218C, VAL245B, VAL245C
• B-D: ALA172B, ALA172D, ALA227B, ALA227D, ALA231B, ALA231D, ALA233B, ALA233D, ALA53B, ALA53D, ALA84B, ALA84D, ALA91B, ALA91D, ARG48B, ARG48D, ARG82B, ARG82D, ASN142B, ASN142D, ASN54B, ASN54D, ASP144B, ASP144D, ASP180B, ASP180D, ASP241B, ASP241D, ASP50B, ASP50D, GLN176B, GLN176D, GLN236B, GLN236D, GLN90B, GLN90D, GLN96B, GLN96D, GLU86B, GLU86D, GLU89B, GLU89D, GLY209B, GLY209D, GLY235B, GLY235D, GLY24B, GLY24D, GLY87B, GLY87D, GLY88B, GLY88D, HIS143B, HIS143D, HIS146B, HIS146D, HIS51B, HIS51D, ILE237B, ILE237D, LEU92B, LEU92D, LYS147B, LYS147D, LYS178B, LYS178D, LYS207B, LYS207D, LYS229B, LYS229D, LYS230B, LYS230D, LYS25B, LYS25D, LYS85B, LYS85D, MET174B, MET174D, MET205B, MET205D, MET23B, MET23D, PHE145B, PHE145D, PHE52B, PHE52D, PHE81B, PHE81D, PRO175B, PRO175D, PRO234B, PRO234D, SER206B, SER206D, SER238B, SER238D, SER83B, SER83D, THR148B, THR148D, THR177B, THR177D, THR208B, THR208D, THR26B, THR26D, THR56B, THR56D, THR93B, THR93D, THR94B, THR94D, VAL173B, VAL173D, VAL181B, VAL181D, VAL210B, VAL210D, VAL49B, VAL49D, VAL55B, VAL55D
• B-F: ALA15B, ALA252B, ALA53F, ALA91F, ASN54F, ASP29F, ASP50F, GLN192B, GLN251B, GLN90F, GLN96F, GLU13B, GLU193B, GLU217B, GLU89F, GLY14B, HIS250B, HIS51F, ILE248B, ILE27F, LEU249B, LYS25F, PHE52F, SER60F, THR247B, THR26F, THR28F, THR56F, THR57F, THR93F, VAL218B
• C-D: ALA15C, ALA252C, ALA53D, ALA58D, ALA91D, ASN54D, ASP29D, ASP50D, GLN192C, GLN251C, GLN90D, GLN96D, GLU13C, GLU193C, GLU217C, GLU59D, GLU89D, GLY14C, HIS250C, HIS51D, ILE248C, ILE27D, LEU249C, LYS25D, LYS2C, PHE52D, SER60D, THR247C, THR26D, THR28D, THR56D, THR57D, THR93D, VAL218C
• C-E: ALA15E, ALA252E, ALA53C, ALA58C, ALA91C, ASN54C, ASP29C, ASP50C, GLN192E, GLN251E, GLN90C, GLN96C, GLU13E, GLU193E, GLU217E, GLU59C, GLU89C, GLY14E, HIS250E, HIS51C, ILE248E, ILE27C, LEU249E, LEU92C, LYS25C, PHE52C, SER60C, THR247E, THR26C, THR28C, THR3E, THR56C, THR57C, THR93C, VAL189E, VAL218E
• C-F: ALA172C, ALA172F, ALA227C, ALA227F, ALA231C, ALA231F, ALA233C, ALA233F, ALA53C, ALA53F, ALA84C, ALA84F, ALA91C, ALA91F, ARG48C, ARG48F, ARG82C, ARG82F, ASN142C, ASN142F, ASN54C, ASN54F, ASP144C, ASP144F, ASP180C, ASP180F, ASP241C, ASP241F, ASP50C, ASP50F, GLN176C, GLN176F, GLN236C, GLN236F, GLN90C, GLN90F, GLN96C, GLN96F, GLU86C, GLU86F, GLU89C, GLU89F, GLY209C, GLY209F, GLY235C, GLY235F, GLY24C, GLY24F, GLY87C, GLY87F, GLY88C, GLY88F, HIS143C, HIS143F, HIS146C, HIS146F, HIS51C, HIS51F, ILE237C, ILE237F, LEU92C, LEU92F, LYS147C, LYS147F, LYS178C, LYS178F, LYS207C, LYS207F, LYS229C, LYS229F, LYS230C, LYS230F, LYS25C, LYS25F, LYS85C, LYS85F, MET174C, MET174F, MET205C, MET205F, MET23C, MET23F, PHE145C, PHE145F, PHE52C, PHE52F, PHE81C, PHE81F, PRO175C, PRO175F, PRO234C, PRO234F, SER206C, SER206F, SER238C, SER238F, SER83C, SER83F, THR148C, THR148F, THR177C, THR177F, THR208C, THR208F, THR26C, THR26F, THR56C, THR93C, THR93F, THR94C, VAL173C, VAL173F, VAL181C, VAL181F, VAL210C, VAL210F, VAL49C, VAL49F, VAL55C, VAL55F
• E-F: ALA179E, ALA179F, ALA187E, ALA187F, ALA215E, ALA215F, ALA240E, ALA240F, ALA252E, ALA252F, ARG213E, ARG213F, ARG243E, ARG243F, ASP180E, ASP180F, ASP241E, ASP241F, GLN192E, GLN192F, GLN236E, GLN236F, GLN251E, GLN251F, GLU190E, GLU190F, GLU193E, GLU193F, GLU217E, GLU217F, GLY209E, GLY209F, GLY216E, GLY216F, GLY220E, GLY220F, GLY235E, GLY235F, HIS250E, HIS250F, ILE211E, ILE211F, ILE237E, ILE237F, ILE248E, ILE248F, LEU182E, LEU182F, LEU184E, LEU184F, LEU185E, LEU185F, LEU214E, LEU214F, LEU242E, LEU242F, LEU246E, LEU246F, LEU249E, LEU249F, LYS178E, LYS178F, LYS207E, LYS207F, PHE219E, PHE219F, PRO175E, PRO175F, SER204E, SER204F, SER206E, SER206F, SER212E, SER212F, SER221E, SER238E, SER238F, THR177E, THR177F, THR183E, THR183F, THR186E, THR186F, THR188E, THR188F, THR208E, THR208F, THR244E, THR244F, THR247E, THR247F, VAL181E, VAL181F, VAL189E, VAL189F, VAL210E, VAL210F, VAL218E, VAL218F, VAL245E, VAL245F