3HLI

diisopropyl fluorophosphatase (dfpase), active site mutants

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 97
  • Norm. En. per Res.: -2.1555
• Hub Node: A(2)

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	-16.8238	2.8301	-195.087	-209.0807	97	6	5	7754	0	37	34
A-D	-13.0407	-16.5116	-42.9006	-72.4529	44	8	0	2185	2	27	24
B-C	-4.78	10.6919	-209.7	-203.7881	101	3	5	8007	1	36	33
B-D	-10.4918	1.8804	-42.3853	-50.9968	40	7	1	2532	0	24	16

Interface residues

• A-B: ALA136B, ALA142B, ALA144B, ALA146B, ALA20B, ALA228B, ALA35B, ALA45B, ALA74B, ALA82A, ARG186A, ARG80A, ARG91B, ASN120B, ASN175B, ASN183A, ASN272B, ASN290B, ASN41B, ASN83A, ASP121B, ASP125A, ASP143B, ASP184A, ASP229B, ASP37B, ASP81A, CYS119B, GLN149B, GLN172B, GLN278A, GLU127A, GLU138B, GLU150B, GLU21B, GLU225B, GLU235A, GLU288B, GLU39B, GLY118B, GLY128A, GLY137B, GLY176B, GLY185A, GLY19B, GLY207A, GLY222B, GLY226B, GLY227B, GLY22B, GLY230B, GLY245B, GLY312A, GLY42B, GLY70B, GLY75B, HIS181A, HIS224B, HIS287B, ILE313A, ILE72B, LEU309A, LYS198B, LYS269B, LYS27A, LYS302A, LYS303A, LYS310A, LYS43B, MET148B, MET182A, MET195B, MET90B, PHE152B, PHE173B, PHE311A, PHE314A, PRO135B, PRO174B, PRO187A, PRO18B, PRO196B, PRO208A, PRO270B, PRO36B, PRO44B, PRO73B, SER147B, SER271B, THR145B, THR197B, THR223B, THR308A, TRP244B, TYR126A, VAL34B, VAL38B
• A-D: ARG180D, ARG299D, ARG50A, ASN183D, ASN237D, ASN238D, ASN28A, ASN300D, ASN83A, ASP100A, ASP184D, ASP236D, ASP255D, ASP26A, ASP30A, ASP52A, GLN189D, GLN298D, GLU235D, GLY253D, GLY256D, GLY29A, ILE3D, ILE6D, LEU53A, LYS260D, LYS27A, LYS280D, LYS302D, LYS54A, LYS57A, MET182D, MET261D, PHE31A, PRO254D, PRO4D, THR55A, THR59A, THR99A, TRP217D, TRP297D, TYR188D, TYR32A, VAL5D
• B-C: ALA136C, ALA140C, ALA142C, ALA144C, ALA146C, ALA20C, ALA228C, ALA35C, ALA45C, ALA74C, ALA82B, ARG186B, ARG80B, ARG91C, ASN120C, ASN175C, ASN183B, ASN272C, ASN290C, ASN41C, ASN83B, ASP121C, ASP125B, ASP143C, ASP184B, ASP229C, ASP37C, ASP81B, CYS119C, GLN149C, GLN172C, GLN278B, GLU127B, GLU138C, GLU150C, GLU21C, GLU225C, GLU235B, GLU288C, GLU39C, GLY118C, GLY128B, GLY137C, GLY176C, GLY185B, GLY19C, GLY207B, GLY222C, GLY226C, GLY227C, GLY22C, GLY230C, GLY245C, GLY312B, GLY42C, GLY70C, GLY75C, HIS181B, HIS224C, HIS287C, ILE313B, ILE72C, LEU309B, LYS198C, LYS269C, LYS27B, LYS302B, LYS303B, LYS310B, LYS43C, MET148C, MET182B, MET195C, MET90C, PHE173C, PHE311B, PHE314B, PRO135C, PRO174C, PRO187B, PRO18C, PRO196C, PRO208B, PRO270C, PRO36C, PRO44C, PRO73C, SER147C, SER271C, THR145C, THR197C, THR223C, THR308B, TRP244C, TYR126B, TYR305B, TYR69C, VAL139C, VAL34C, VAL38C, VAL40C
• B-D: ALA45B, ARG262D, ARG264D, ASN290B, ASN41B, ASP16B, ASP37B, GLN258D, GLU15B, GLU225D, GLU39B, GLU47B, GLU7D, GLY222D, GLY42B, GLY56B, HIS224D, HIS248D, ILE220D, ILE263D, ILE3D, ILE6D, LEU9D, LYS43B, LYS57B, LYS58B, LYS63B, MET261D, PRO18B, PRO221D, PRO4D, PRO8D, SER247D, THR14B, THR223D, THR55B, VAL38B, VAL40B, VAL5D, VAL60B