3A16

crystal structure of aldoxime dehydratase (oxdre) in complex with propionaldoxime

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 107
  • Norm. En. per Res.: -3.041
• 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	-15.4738	-24.9316	-139.639	-180.0444	122	43	1	12344	8	43	53
A-C	0.0	10.8228	-30.2647	-19.4419	22	2	0	1086	0	6	8
A-D	-5.1585	34.943	-131.053	-101.2685	112	14	0	7369	0	47	46
B-D	0.0	0.0	-2.7918	-2.7918	7	0	0	88	0	0	0
C-D	-13.8541	-36.6379	-274.89	-325.382	107	11	1	11619	5	43	53

Interface residues

• A-B: ALA189A, ALA189B, ARG107A, ARG13A, ARG13B, ARG176A, ARG176B, ARG17A, ARG17B, ARG18A, ARG18B, ARG291A, ARG291B, ARG301A, ARG301B, ARG308A, ARG308B, ASP101A, ASP185A, ASP185B, ASP21A, ASP21B, ASP287A, ASP287B, ASP74A, GLN105A, GLN188A, GLN188B, GLN288A, GLN288B, GLU177A, GLU177B, GLU290A, GLU290B, GLU294A, GLU294B, GLY170A, GLY170B, GLY173A, GLY173B, HIS106A, HIS169A, HIS169B, HIS296A, HIS296B, HIS299A, HIS299B, ILE302B, LEU15A, LEU15B, LEU286A, LEU286B, LEU289A, LEU289B, LEU300A, LEU300B, LEU331A, MET175A, MET175B, MET187A, MET187B, PHE27A, PHE27B, PHE303A, PHE303B, PHE307A, PHE307B, PHE3B, PRO20A, PRO20B, PRO25A, PRO25B, PRO26A, PRO26B, PRO297A, PRO297B, PRO73A, SER103A, SER104A, SER109A, SER111A, SER174A, SER174B, SER182A, SER182B, SER190A, SER190B, SER285A, SER285B, SER293A, SER293B, SER295A, SER295B, THR110A, THR14A, THR14B, THR16A, THR16B, THR184A, THR22A, THR22B, THR24A, THR24B, THR298A, THR298B, THR304A, THR304B, THR305A, THR305B, TRP108A, TRP172A, TRP172B, TRP186A, TRP186B, TRP99A, TYR171A, TYR171B, TYR23A, TYR23B, VAL102A, VAL19A, VAL19B
• A-C: ALA351A, ARG13C, ARG194A, ASP212A, ASP21C, ASP326A, CYS11C, GLN183C, GLU192A, GLU352A, GLY191A, HIS353A, ILE196A, ILE350A, LEU15C, PRO12C, SER190A, THR14C, THR16C, THR184C, THR349A, VAL348A
• A-D: ALA115A, ALA136D, ALA139A, ALA139D, ALA189D, ALA197A, ALA327A, ALA327D, ALA328A, ALA328D, ALA37A, ALA37D, ARG107A, ARG138A, ARG138D, ARG13D, ARG194A, ARG194D, ARG209A, ARG209D, ASN213D, ASP101A, ASP101D, ASP185A, ASP185D, ASP212A, ASP212D, ASP326A, ASP326D, ASP329A, ASP329D, ASP35A, ASP36A, ASP36D, ASP74A, CYS11A, CYS11D, GLN105A, GLN10A, GLN141A, GLN141D, GLN183D, GLN188D, GLN330A, GLN330D, GLN39A, GLN39D, GLN40A, GLN40D, GLU119A, GLU140A, GLU140D, GLU192D, GLU333A, GLU352D, GLU7A, GLY191D, GLY198A, GLY210A, GLY210D, HIS106A, HIS211A, HIS211D, HIS353A, HIS353D, HIS8A, HIS8D, ILE114A, ILE181A, ILE181D, ILE196A, ILE196D, ILE350A, ILE350D, LEU15D, LEU331A, LEU38A, LEU38D, LEU9A, LEU9D, LYS100A, MET187D, PHE325D, PRO113A, PRO12A, PRO12D, PRO137D, PRO73A, SER103A, SER103D, SER104A, SER109A, SER111A, SER190D, THR110A, THR112A, THR14D, THR16D, THR184A, THR184D, TRP108A, TRP186D, VAL102A, VAL102D, VAL195A, VAL195D, VAL206A, VAL207A, VAL208A, VAL41D, VAL42A, VAL42D
• B-D: ARG138D, GLN39D, GLN40D, GLU140D, ILE181D, LEU9D, PHE3B
• C-D: ALA189C, ALA189D, ARG13C, ARG13D, ARG176C, ARG176D, ARG17C, ARG17D, ARG18C, ARG18D, ARG291C, ARG291D, ARG301C, ARG301D, ARG308C, ARG308D, ASP185C, ASP185D, ASP21C, ASP21D, ASP287C, ASP287D, GLN183C, GLN183D, GLN188C, GLN188D, GLN288C, GLN288D, GLU177C, GLU177D, GLU290C, GLU290D, GLU294C, GLU294D, GLY170C, GLY170D, GLY173C, GLY173D, HIS169C, HIS169D, HIS296C, HIS296D, HIS299D, LEU15C, LEU15D, LEU286C, LEU286D, LEU289C, LEU289D, LEU300C, LEU300D, MET175C, MET175D, MET187C, MET187D, PHE27C, PHE27D, PHE303C, PHE303D, PHE307C, PHE307D, PRO20C, PRO20D, PRO25C, PRO25D, PRO26C, PRO26D, PRO297C, PRO297D, SER174C, SER174D, SER182C, SER182D, SER190C, SER190D, SER285C, SER285D, SER293C, SER293D, SER295C, SER295D, THR14C, THR14D, THR16C, THR16D, THR184C, THR184D, THR22C, THR22D, THR24C, THR24D, THR298C, THR298D, THR304C, THR304D, THR305C, THR305D, TRP172C, TRP172D, TRP186C, TRP186D, TYR171C, TYR171D, TYR23C, TYR23D, VAL19C, VAL19D