3BXX

binding of two substrate analogue molecules to dihydroflavonol 4-reductase alters the functional geometry of the catalytic site

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 156
  • Norm. En. per Res.: -1.7779
• Hub Node: B(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-D	-2.7602	21.1471	-261.569	-243.1822	155	13	1	12866	3	76	72
B-C	-24.497	10.0338	-262.888	-277.3512	156	6	2	12404	2	76	72
B-F	0.0	5.1585	-70.3676	-65.2091	49	1	1	3383	0	26	22
C-D	-3.819	7.6709	-90.8477	-86.9959	51	11	1	4019	0	27	24
E-F	0.0	39.8927	-257.624	-217.7313	158	20	1	12689	2	74	70

Interface residues

• A-D: ALA155A, ALA155D, ALA160A, ALA160D, ALA218A, ALA218D, ALA321A, ALA321D, ALA66D, ARG154A, ARG154D, ARG224A, ARG224D, ARG320A, ARG320D, ARG37A, ARG37D, ASN216A, ASN216D, ASN275A, ASN275D, ASN41A, ASN41D, ASN97A, ASN97D, ASP38A, ASP38D, ASP64D, ASP89A, ASP89D, ASP94A, ASP94D, CYS153A, CYS153D, CYS319A, CYS319D, GLN135A, GLN135D, GLN138A, GLU136A, GLU136D, GLU217A, GLU217D, GLU273A, GLU279A, GLU279D, GLU91A, GLU91D, GLU96A, GLU96D, GLU98A, GLU98D, GLY215A, GLY215D, GLY282A, GLY282D, GLY323A, GLY323D, HIS219A, HIS219D, HIS329A, HIS329D, ILE100D, ILE134A, ILE134D, ILE207A, ILE207D, ILE213A, ILE213D, ILE222A, ILE222D, ILE260A, ILE260D, ILE276D, LEU206A, LEU324A, LEU324D, LEU325A, LEU325D, LYS156A, LYS156D, LYS157A, LYS157D, LYS281A, LYS281D, LYS322A, LYS322D, LYS43A, LYS43D, LYS44A, LYS44D, LYS93A, LYS93D, MET158A, MET158D, MET162A, MET162D, MET199A, MET199D, MET202A, MET202D, MET88A, MET88D, PHE152A, PHE152D, PHE164A, PHE164D, PHE280A, PHE280D, PHE90A, PHE90D, PRO203A, PRO203D, PRO204A, PRO204D, PRO277A, PRO277D, PRO326A, PRO326D, PRO327A, PRO327D, PRO87D, PRO95A, PRO95D, SER200A, SER200D, SER201A, SER201D, SER221A, SER221D, SER328A, SER328D, SER92A, SER92D, THR159A, THR159D, THR208A, THR214A, THR214D, THR278D, THR40A, THR40D, TRP161A, TRP161D, TYR163A, TYR163D, TYR220A, TYR220D, TYR274A, TYR274D, VAL283A, VAL283D, VAL42A, VAL99A, VAL99D
• B-C: ALA155B, ALA155C, ALA160B, ALA160C, ALA218B, ALA218C, ALA321B, ALA321C, ALA63C, ALA66C, ARG154B, ARG154C, ARG224B, ARG224C, ARG320B, ARG320C, ARG37B, ARG37C, ASN216B, ASN216C, ASN275B, ASN275C, ASN41B, ASN41C, ASN97B, ASN97C, ASP38B, ASP38C, ASP64B, ASP64C, ASP89B, ASP89C, ASP94B, ASP94C, CYS153B, CYS153C, CYS319B, CYS319C, GLN135B, GLN135C, GLU136B, GLU136C, GLU217B, GLU217C, GLU273C, GLU279B, GLU279C, GLU91B, GLU91C, GLU96B, GLU96C, GLU98B, GLU98C, GLY215B, GLY215C, GLY282B, GLY282C, GLY323B, GLY323C, HIS219B, HIS219C, HIS329B, HIS329C, ILE100B, ILE100C, ILE134B, ILE134C, ILE207B, ILE207C, ILE213B, ILE213C, ILE222B, ILE222C, ILE260B, ILE260C, ILE276B, ILE276C, LEU324B, LEU324C, LEU325B, LEU325C, LYS156B, LYS156C, LYS157B, LYS157C, LYS281B, LYS281C, LYS322B, LYS322C, LYS43B, LYS43C, LYS44B, LYS44C, LYS62C, LYS93B, LYS93C, MET158B, MET158C, MET162B, MET162C, MET202B, MET202C, MET88B, MET88C, PHE152B, PHE152C, PHE164B, PHE164C, PHE280B, PHE280C, PHE90B, PHE90C, PRO204B, PRO204C, PRO277B, PRO277C, PRO326B, PRO326C, PRO327B, PRO327C, PRO39B, PRO95B, PRO95C, SER200B, SER200C, SER201B, SER201C, SER221B, SER221C, SER328B, SER328C, SER92B, SER92C, THR159B, THR159C, THR208C, THR214B, THR214C, THR278B, THR278C, THR40B, THR40C, TRP161B, TRP161C, TYR163B, TYR163C, TYR220B, TYR220C, TYR274B, TYR274C, VAL283B, VAL283C, VAL36B, VAL42C, VAL99B, VAL99C
• B-F: ASN286F, ASP143B, ASP143F, ASP284F, ASP299B, CYS146B, CYS146F, CYS291B, CYS291F, GLN135B, GLN135F, GLN138F, GLN225F, GLU136B, GLU136F, GLU144B, GLU144F, GLU248B, GLU285F, HIS137B, HIS137F, ILE252B, LEU139B, LEU139F, LEU287F, LYS179B, LYS288B, LYS288F, LYS295B, LYS295F, LYS296B, PHE292B, PRO140B, PRO140F, SER145B, SER145F, SER289B, SER289F, SER293B, SER293F, SER294B, TRP147F, TYR142B, TYR142F, VAL132B, VAL132F, VAL141B, VAL141F, VAL290F
• C-D: ASN286C, ASP143C, ASP143D, ASP284C, ASP299C, ASP299D, CYS146C, CYS146D, CYS291C, CYS291D, GLN135C, GLN135D, GLN138C, GLN138D, GLN225C, GLU136C, GLU136D, GLU144C, GLU144D, GLU248D, GLY249D, HIS137C, HIS137D, ILE252D, LEU139C, LEU139D, LEU287C, LYS288C, LYS288D, LYS295C, LYS295D, LYS296D, PHE292D, PRO140C, PRO140D, SER145C, SER145D, SER289C, SER289D, SER293C, SER293D, SER294D, THR298D, TRP147C, TYR142C, TYR142D, VAL132C, VAL132D, VAL141C, VAL141D, VAL290C
• E-F: ALA155E, ALA155F, ALA160E, ALA160F, ALA218E, ALA218F, ALA321E, ALA321F, ALA66E, ARG154E, ARG154F, ARG224E, ARG224F, ARG320E, ARG320F, ARG37E, ARG37F, ASN216E, ASN216F, ASN275E, ASN275F, ASN41E, ASN41F, ASN97E, ASN97F, ASP38E, ASP38F, ASP64E, ASP64F, ASP89E, ASP89F, ASP94E, ASP94F, CYS153E, CYS153F, CYS319E, CYS319F, GLN135E, GLN135F, GLN138F, GLU136E, GLU136F, GLU217E, GLU217F, GLU273F, GLU279E, GLU279F, GLU91E, GLU91F, GLU96E, GLU96F, GLU98E, GLU98F, GLY215E, GLY215F, GLY282E, GLY282F, GLY323E, GLY323F, HIS137F, HIS219E, HIS219F, HIS329E, HIS329F, ILE100E, ILE100F, ILE134E, ILE134F, ILE207E, ILE207F, ILE213E, ILE213F, ILE222E, ILE222F, ILE260E, ILE260F, ILE276E, LEU206F, LEU324E, LEU324F, LEU325E, LEU325F, LYS156E, LYS156F, LYS157E, LYS157F, LYS281E, LYS281F, LYS322E, LYS322F, LYS43E, LYS43F, LYS44E, LYS44F, LYS93E, LYS93F, MET158E, MET158F, MET162E, MET162F, MET199E, MET202E, MET202F, MET88E, MET88F, PHE152E, PHE152F, PHE164E, PHE164F, PHE280E, PHE280F, PHE90E, PHE90F, PRO203E, PRO203F, PRO204E, PRO204F, PRO277E, PRO277F, PRO326E, PRO326F, PRO327E, PRO327F, PRO87E, PRO87F, PRO95E, PRO95F, SER200F, SER201E, SER201F, SER221E, SER221F, SER328E, SER328F, SER92E, SER92F, THR159E, THR159F, THR208F, THR214E, THR214F, THR278E, THR40E, THR40F, TRP161E, TRP161F, TYR163E, TYR163F, TYR220E, TYR220F, TYR274E, TYR274F, VAL283E, VAL283F, VAL42E, VAL42F, VAL99E, VAL99F