3A17

crystal structure of aldoxime dehydratase (oxdre) in complex with butyraldoxime (co-crystal)

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 98
  • Norm. En. per Res.: -3.2646
• Hub Node: A(4)

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	-14.6896	-23.31	-285.408	-323.4076	103	13	1	11420	6	41	48
A-C	0.0	-5.792	-8.7065	-14.4985	20	0	0	355	0	10	9
A-D	-15.7635	36.2026	-132.38	-111.9409	80	4	5	5991	1	23	24
A-G	0.0	4.5392	-0.217	4.3222	15	0	0	67	0	8	19
B-C	-4.0841	7.2975	-36.1529	-32.9395	30	5	0	1907	0	9	5
C-D	-11.0496	-22.0318	-286.744	-319.8255	105	15	1	11342	7	41	48
C-E	0.0	2.2178	-0.0465	2.1712	12	0	0	22	0	6	18
D-G	-16.1344	-16.4175	-65.9796	-98.5315	34	3	1	2683	2	22	22
E-F	-11.0058	-21.1038	-285.858	-317.9676	103	13	1	11409	7	39	47
G-H	-19.4846	-21.8308	-278.615	-319.9304	98	13	1	11195	6	40	47

Interface residues

• A-B: ALA189A, ALA189B, ARG13A, ARG13B, ARG176A, ARG176B, ARG17A, ARG17B, ARG18A, ARG18B, ARG291A, ARG291B, ARG301A, ARG301B, ARG308A, ARG308B, ASP185A, ASP21A, ASP21B, ASP287A, ASP287B, GLN183A, GLN183B, GLN188A, GLN188B, GLN288A, GLU177A, GLU177B, GLU290A, GLU290B, GLU294A, GLU294B, GLY170A, GLY170B, GLY173A, GLY173B, HIS169A, HIS169B, HIS296A, HIS296B, HIS299A, HIS299B, LEU15A, LEU15B, LEU286A, LEU286B, LEU289A, LEU300A, LEU300B, MET175A, MET175B, MET187A, MET187B, PHE27A, PHE27B, PHE303A, PHE303B, PHE307A, PHE307B, PRO20A, PRO20B, PRO25A, PRO25B, PRO26A, PRO26B, PRO297A, PRO297B, SER174A, SER174B, SER182A, SER182B, SER190A, SER285A, SER285B, SER293A, SER293B, SER295A, SER295B, THR14A, THR14B, THR16A, THR16B, THR22A, THR22B, THR24A, THR24B, THR298A, THR298B, THR304A, THR304B, THR305A, THR305B, TRP172A, TRP172B, TRP186A, TRP186B, TRP292A, TYR171A, TYR171B, TYR23A, TYR23B, VAL19A, VAL19B
• A-C: ALA228A, ALA255C, ARG301A, ARG308A, ASN252C, ASP229A, GLN288C, GLU192C, GLU227A, GLU230A, GLU237A, GLU352C, GLY257C, LEU233A, PRO254C, SER232A, THR304A, THR349C, VAL256C, VAL348C
• A-D: ALA224A, ALA226A, ALA228A, ALA310D, ALA311D, ARG-3D, ARG231A, ARG250A, ARG262A, ARG265A, ARG308D, ASN266A, ASN272A, ASN279A, ASP151D, ASP225A, ASP229A, ASP236A, ASP247A, ASP268A, ASP270A, ASP275A, GLN149D, GLN221A, GLN243A, GLU150D, GLU165D, GLU227A, GLU230A, GLU237A, GLU2D, GLY-2D, GLY-7D, GLY164D, GLY271A, GLY312D, HIS169D, HIS83A, HIS84A, ILE162D, ILE267A, ILE85A, LEU-6D, LEU152D, LEU235A, LEU239A, LEU242A, LEU274A, LEU276A, LEU313D, LYS315A, MET1D, MET246A, MET29D, PHE148D, PHE263A, PHE273A, PHE27D, PHE307D, PRO-4D, PRO240A, PRO25D, PRO26D, PRO28D, SER-8D, SER163D, SER232A, SER244A, SER277A, SER314D, THR22D, THR24D, THR82A, TRP223A, TRP30D, TYR234A, TYR278A, VAL-5D, VAL264A, VAL309D
• A-G: ASP160A, ASP160G, ASP35A, ASP35G, GLN149A, GLN149G, GLU150A, GLU150G, GLU2G, GLY161A, GLY161G, ILE162A, ILE162G, LYS315A, LYS315G
• B-C: ALA201C, ALA255B, ALA351C, ARG194C, ARG250B, ARG301B, ASN252B, ASN87B, ASP199C, ASP247B, ASP251B, GLN243B, GLN88B, GLU352C, GLY198C, GLY203C, GLY245B, GLY253B, HIS296B, ILE350C, LEU242B, PHE248B, PRO200C, PRO240B, PRO297B, SER244B, THR241B, THR298B, THR349C, VAL202C
• C-D: ALA189C, ALA189D, ARG13C, ARG13D, ARG176C, ARG176D, ARG17C, ARG17D, ARG18C, ARG18D, ARG291C, ARG291D, ARG301C, ARG301D, ARG308C, ARG308D, ASP185C, ASP21C, ASP21D, ASP287C, ASP287D, GLN183C, GLN183D, GLN188C, GLN188D, GLN288C, GLU177C, GLU177D, GLU290C, GLU290D, GLU294C, GLU294D, GLY170C, GLY170D, GLY173C, GLY173D, HIS169D, HIS296C, HIS296D, HIS299C, HIS299D, LEU15C, LEU15D, LEU286C, LEU286D, LEU289C, LEU300C, LEU300D, MET175C, MET175D, MET187C, MET187D, PHE27C, PHE27D, PHE303C, PHE303D, PHE307C, PHE307D, PRO20C, PRO20D, PRO25C, PRO25D, PRO26C, PRO26D, PRO297C, PRO297D, SER-1D, SER174C, SER174D, SER182C, SER182D, SER190C, 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, TRP292C, TYR171C, TYR171D, TYR23C, TYR23D, VAL19C, VAL19D
• C-E: ASP160C, ASP160E, ASP35C, ASP35E, GLU150C, GLU150E, GLY161C, GLY161E, ILE162C, ILE162E, LYS315C, LYS315E
• D-G: ALA224D, ALA226D, ALA228D, ALA37G, ALA77G, ARG107G, ARG231D, ARG308D, ASP101G, ASP225D, ASP229D, ASP236D, ASP275D, ASP74G, GLN105G, GLU227D, GLU230D, GLU237D, GLY75G, LEU233D, LEU235D, LEU72G, LYS100G, PRO73G, PRO76G, SER103G, SER104G, SER111G, SER232D, TRP108G, TRP223D, TRP99G, TYR234D, VAL102G
• E-F: ALA189E, ALA189F, ARG13E, ARG13F, ARG176E, ARG176F, ARG17E, ARG17F, ARG18E, ARG18F, ARG291E, ARG291F, ARG301E, ARG301F, ARG308E, ARG308F, ASP185E, ASP21E, ASP21F, ASP287E, ASP287F, GLN183E, GLN183F, GLN188E, GLN188F, GLN288E, GLU177E, GLU177F, GLU290E, GLU290F, GLU294E, GLU294F, GLY170E, GLY170F, GLY173E, GLY173F, HIS169F, HIS296E, HIS296F, HIS299E, HIS299F, LEU15E, LEU15F, LEU286E, LEU286F, LEU289E, LEU300E, LEU300F, MET175E, MET175F, MET187E, MET187F, PHE27E, PHE27F, PHE303E, PHE303F, PHE307E, PHE307F, PRO20E, PRO20F, PRO25E, PRO25F, PRO26E, PRO26F, PRO297E, PRO297F, SER174E, SER174F, SER182E, SER182F, SER190E, SER285E, SER285F, SER293E, SER293F, SER295E, SER295F, THR14E, THR14F, THR16E, THR16F, THR184F, THR22E, THR22F, THR24E, THR24F, THR298E, THR298F, THR304E, THR304F, THR305E, THR305F, TRP172E, TRP172F, TRP186E, TRP186F, TRP292E, TYR171E, TYR171F, TYR23E, TYR23F, VAL19E, VAL19F
• G-H: ALA189G, ALA189H, ARG13G, ARG13H, ARG176G, ARG176H, ARG17G, ARG17H, ARG18G, ARG18H, ARG291G, ARG291H, ARG301G, ARG301H, ARG308G, ARG308H, ASP185G, ASP21G, ASP21H, ASP287G, ASP287H, GLN188G, GLN188H, GLN288G, GLU177G, GLU177H, GLU290G, GLU290H, GLU294G, GLU294H, GLY170G, GLY170H, GLY173G, GLY173H, HIS169H, HIS296G, HIS296H, HIS299G, HIS299H, LEU15G, LEU15H, LEU286G, LEU286H, LEU300G, LEU300H, MET175G, MET175H, MET187G, MET187H, PHE27G, PHE27H, PHE303G, PHE303H, PHE307G, PHE307H, PRO20G, PRO20H, PRO25G, PRO25H, PRO26G, PRO26H, PRO297G, PRO297H, SER174G, SER174H, SER182G, SER190G, SER285G, SER285H, SER293G, SER293H, SER295G, SER295H, THR14G, THR14H, THR16G, THR16H, THR22G, THR22H, THR24G, THR24H, THR298G, THR298H, THR304G, THR304H, THR305G, THR305H, TRP172G, TRP172H, TRP186G, TRP186H, TRP292G, TYR171G, TYR171H, TYR23G, TYR23H, VAL19G, VAL19H