3LZ7

crystal structure of thioesterase hi1161 ec3.1.2.- from haemophilus influenzae. orthorombic crystal form. northeast structural genomics consortium target ir63

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 129
  • Norm. En. per Res.: -3.6488
• 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	-98.8162	-32.5867	-339.293	-470.6959	129	17	12	13126	5	14	25
A-C	0.0	26.3318	-28.7339	-2.4021	38	1	2	1849	0	4	6
A-D	-25.7489	19.2097	-138.415	-144.9542	65	11	4	5714	0	6	8
B-C	-35.131	17.7386	-140.346	-157.7384	65	7	5	5869	0	6	7
B-D	0.0	19.1111	-20.8302	-1.7191	32	0	2	1595	0	3	4
C-D	-94.4492	-33.0831	-332.741	-460.2733	131	21	12	13329	4	14	23

Interface residues

• A-B: ALA20A, ALA20B, ALA60A, ALA60B, ALA62A, ALA62B, ALA87A, ALA87B, ARG130A, ARG130B, ARG45A, ARG45B, ARG91A, ARG91B, ARG94B, ASN13A, ASN18A, ASN18B, ASN86A, ASN86B, ASN88A, ASN88B, ASP43A, ASP43B, ASP84A, ASP84B, CYS127A, CYS127B, CYS16A, CYS16B, GLN14A, GLN14B, GLN48A, GLN48B, GLU63A, GLU63B, GLY25A, GLY25B, GLY51A, GLY51B, GLY55A, GLY55B, GLY56A, GLY56B, GLY66A, GLY66B, GLY82A, GLY82B, HIS142A, HIS143A, HIS23A, HIS23B, HIS44A, HIS44B, HIS54A, HIS54B, HIS89A, HIS89B, ILE26A, ILE26B, ILE28B, ILE65A, ILE65B, ILE85A, ILE85B, LEU12A, LEU12B, LEU131A, LEU131B, LEU133A, LEU133B, LEU138A, LEU15A, LEU15B, LEU24A, LEU24B, LEU53A, LEU53B, LEU61A, LEU61B, LEU68A, LEU68B, LEU83A, LEU83B, LEU90A, LEU90B, LYS5B, PHE50A, PHE50B, PRO49A, PRO49B, PRO92A, PRO92B, SER129A, SER129B, SER17A, SER17B, SER19A, SER19B, SER22A, SER22B, SER58A, SER58B, SER67A, SER67B, SER71A, SER71B, THR132A, THR132B, THR46A, THR46B, THR64A, THR64B, THR79A, THR79B, VAL128A, VAL128B, VAL21A, VAL21B, VAL52A, VAL52B, VAL57A, VAL57B, VAL59A, VAL59B, VAL80A, VAL80B, VAL81A, VAL81B
• A-C: ARG109A, ARG109C, ARG130A, ARG130C, ASN110A, ASN110C, ASN137A, ASN86A, ASN86C, ASP84A, ASP84C, GLN112A, GLN112C, GLU140A, GLY82C, HIS142A, HIS143C, ILE111A, ILE111C, ILE136A, ILE136C, ILE85A, ILE85C, LEU131C, LEU133A, LEU133C, LEU83A, LEU83C, SER134A, SER134C, THR132A, THR132C, VAL113A, VAL113C, VAL135A, VAL135C, VAL81A, VAL81C
• A-D: ALA87A, ALA87D, ARG119D, ARG130A, ARG130D, ARG91A, ARG91D, ASN106A, ASN106D, ASN86A, ASN86D, ASN88A, ASN88D, ASP117A, ASP117D, ASP84A, ASP84D, CYS126A, CYS126D, CYS127A, CYS127D, GLN112A, GLN112D, GLN115A, GLN115D, GLY108A, GLY108D, HIS89A, HIS89D, ILE105A, ILE105D, ILE111A, ILE111D, ILE116A, ILE116D, ILE85A, ILE85D, LEU107A, LEU107D, LEU125A, LEU125D, LEU131A, LEU131D, LEU133A, LEU133D, LEU83A, LEU83D, LEU90A, LEU90D, LYS124A, LYS124D, PRO104A, PRO104D, SER129A, SER129D, THR132A, THR132D, TRP114A, TRP114D, VAL113A, VAL113D, VAL128A, VAL128D, VAL59A, VAL59D
• B-C: ALA87B, ALA87C, ARG119B, ARG130B, ARG130C, ARG91B, ARG91C, ASN106B, ASN106C, ASN86B, ASN86C, ASN88B, ASN88C, ASP117B, ASP117C, ASP84B, ASP84C, CYS126B, CYS126C, CYS127B, CYS127C, GLN112B, GLN112C, GLN115B, GLN115C, GLY108B, GLY108C, HIS89B, HIS89C, ILE105B, ILE105C, ILE111B, ILE111C, ILE116B, ILE116C, ILE85B, ILE85C, LEU107B, LEU107C, LEU125B, LEU125C, LEU131B, LEU131C, LEU133B, LEU133C, LEU83B, LEU83C, LEU90B, LEU90C, LYS124B, LYS124C, PRO104B, PRO104C, SER129B, SER129C, THR132B, THR132C, TRP114B, TRP114C, VAL113B, VAL113C, VAL128B, VAL128C, VAL59B, VAL59C
• B-D: ARG109B, ARG130B, ARG130D, ASN110B, ASN110D, ASN137D, ASN86B, ASN86D, ASP84B, ASP84D, GLN112D, HIS141D, ILE111B, ILE111D, ILE136B, ILE136D, ILE85B, ILE85D, LEU133B, LEU133D, LEU83B, LEU83D, SER134B, SER134D, THR132B, THR132D, VAL113B, VAL113D, VAL135B, VAL135D, VAL81B, VAL81D
• C-D: ALA20C, ALA20D, ALA60C, ALA60D, ALA62C, ALA62D, ALA87C, ALA87D, ARG130C, ARG130D, ARG45C, ARG45D, ARG91C, ARG91D, ARG94D, ASN13C, ASN13D, ASN18C, ASN18D, ASN86C, ASN86D, ASN88C, ASN88D, ASP43C, ASP43D, ASP84C, ASP84D, CYS127C, CYS127D, CYS16C, CYS16D, GLN14C, GLN14D, GLN48C, GLN48D, GLU63C, GLU63D, GLY25C, GLY25D, GLY51C, GLY51D, GLY55C, GLY55D, GLY56C, GLY56D, GLY66D, GLY82C, GLY82D, HIS23C, HIS23D, HIS44C, HIS44D, HIS54C, HIS54D, HIS89C, HIS89D, ILE136C, ILE136D, ILE26C, ILE26D, ILE28D, ILE65C, ILE65D, ILE85C, ILE85D, LEU12C, LEU12D, LEU131C, LEU131D, LEU133C, LEU133D, LEU138C, LEU138D, LEU15C, LEU15D, LEU24C, LEU24D, LEU53C, LEU53D, LEU61C, LEU61D, LEU68C, LEU68D, LEU83C, LEU83D, LEU90C, LEU90D, LYS5D, LYS78D, PHE50C, PHE50D, PRO49C, PRO49D, PRO92C, PRO92D, SER129C, SER129D, SER17C, SER17D, SER19C, SER19D, SER22C, SER22D, SER58C, SER58D, SER67C, SER67D, SER71C, SER71D, THR132C, THR132D, THR46C, THR46D, THR64C, THR64D, THR79C, THR79D, VAL128C, VAL128D, VAL21C, VAL21D, VAL52C, VAL52D, VAL57C, VAL57D, VAL59C, VAL59D, VAL80C, VAL80D, VAL81C, VAL81D