3LWZ

1.65 angstrom resolution crystal structure of type ii 3- dehydroquinate dehydratase (aroq) from yersinia pestis

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 66
  • Norm. En. per Res.: -3.8534
• 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	-27.4715	-40.3993	-186.452	-254.3228	66	3	3	7198	5	16	19
A-C	-26.993	-41.109	-178.297	-246.399	65	4	3	7071	5	17	19
A-D	-49.1848	-17.4231	-229.02	-295.6279	94	4	5	8685	0	24	27
B-C	-24.9181	-40.8279	-179.303	-245.049	65	3	3	7033	5	16	18
C-D	0.0	0.0	-0.0048	-0.0048	2	0	0	5	0	3	1

Interface residues

• A-B: ALA56A, ALA56B, ALA59A, ALA59B, ALA79A, ALA80A, ALA87B, ALA91B, ARG110A, ARG114A, ARG21A, ARG68B, ARG89B, ASN14A, ASN16A, ASN55A, ASP121B, ASP62B, ASP90B, GLN53A, GLN66B, GLN96B, GLU111A, GLU22A, GLU57A, GLU57B, GLY12A, GLY19A, GLY94B, HIS116A, HIS116B, HIS58A, HIS58B, HIS65B, HIS83A, HIS83B, ILE122B, ILE61B, ILE64B, ILE97B, LEU15A, LEU17A, LEU18A, LEU60B, LEU88B, LEU92B, LEU93B, PHE113A, PHE81A, PRO112A, PRO13A, PRO78A, SER117B, SER54A, SER63B, SER85A, SER85B, THR20A, THR82A, THR84A, THR84B, TYR118A, TYR118B, TYR26A, VAL86B, VAL95B
• A-C: ALA56A, ALA56C, ALA59A, ALA59C, ALA67A, ALA79C, ALA80C, ALA87A, ALA91A, ARG110C, ARG114C, ARG21C, ARG68A, ARG89A, ASN14C, ASN16C, ASN55C, ASP121A, ASP62A, ASP90A, GLN53C, GLN66A, GLN96A, GLU111C, GLU22C, GLU57A, GLU57C, GLY12C, GLY19C, GLY94A, HIS116A, HIS116C, HIS58A, HIS58C, HIS65A, HIS83A, HIS83C, ILE122A, ILE61A, ILE64A, LEU15C, LEU17C, LEU60A, LEU88A, LEU92A, LEU93A, PHE113C, PHE81C, PRO112C, PRO13C, PRO23C, PRO78C, SER117A, SER54C, SER63A, SER85A, SER85C, THR20C, THR82C, THR84A, THR84C, TYR118A, TYR26C, VAL86A, VAL95A
• A-D: ALA109A, ALA109D, ALA123A, ALA123D, ALA132A, ALA138A, ALA138D, ALA141A, ALA141D, ALA142A, ALA142D, ARG110A, ARG110D, ARG114A, ARG114D, ARG145A, ARG145D, ARG89A, ARG89D, ASN106A, ASN106D, ASN136A, ASN136D, ASN144A, ASN144D, ASP121A, ASP121D, ASP133A, ASP133D, CYS128A, CYS128D, GLN140A, GLN140D, GLN41A, GLU101A, GLU101D, GLY125A, GLY125D, GLY129A, GLY129D, GLY131A, GLY131D, GLY134A, GLY134D, HIS103A, HIS103D, HIS108A, HIS108D, HIS115A, HIS115D, HIS116A, HIS116D, ILE100A, ILE100D, ILE102A, ILE102D, ILE122A, ILE122D, ILE127A, ILE127D, LEU104A, LEU104D, LEU119A, LEU119D, LEU130A, LEU130D, LEU139A, LEU139D, LEU75A, LEU75D, LYS148A, LYS148D, MET45D, PHE137A, PHE137D, PHE73A, PHE73D, PHE99A, PHE99D, SER105A, SER105D, SER117A, SER117D, SER120A, SER120D, THR29A, VAL107A, VAL107D, VAL124A, VAL124D, VAL126A, VAL126D, VAL143A, VAL143D
• B-C: ALA56B, ALA56C, ALA59B, ALA59C, ALA79B, ALA80B, ALA87C, ALA91C, ARG110B, ARG114B, ARG21B, ARG68C, ARG89C, ASN14B, ASN16B, ASN55B, ASP121C, ASP62C, ASP90C, GLN53B, GLN66C, GLN96C, GLU111B, GLU22B, GLU57B, GLU57C, GLY12B, GLY19B, GLY94C, HIS116B, HIS116C, HIS58B, HIS58C, HIS65C, HIS83B, HIS83C, ILE122C, ILE61C, ILE64C, ILE97C, LEU15B, LEU17B, LEU18B, LEU60C, LEU88C, LEU92C, LEU93C, PHE113B, PHE81B, PRO112B, PRO13B, PRO78B, SER117C, SER54B, SER63C, SER85B, SER85C, THR20B, THR82B, THR84B, THR84C, TYR118C, TYR26B, VAL86C, VAL95C
• C-D: PRO112C, PRO112D