3AI3

the crystal structure of l-sorbose reductase from gluconobacter frateurii complexed with nadph and l-sorbose

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 139
  • Norm. En. per Res.: -4.4114
• 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-C	-59.8665	-112.5919	-440.725	-613.1834	139	11	15	16549	8	24	25
A-E	-85.8461	-13.9167	-520.004	-619.7668	169	18	18	19511	0	30	26
A-G	-18.9439	0.7534	-81.1356	-99.3261	36	5	2	3405	0	8	6
C-E	-18.8204	1.5108	-86.2531	-103.5628	39	5	2	3618	0	8	6
C-G	-82.6498	5.6941	-511.67	-588.6257	169	16	18	19414	0	30	26
E-G	-59.6392	-106.176	-437.133	-602.9482	139	10	14	16491	8	24	25

Interface residues

• A-C: ALA104A, ALA104C, ALA105A, ALA105C, ALA120A, ALA120C, ALA124A, ALA124C, ALA147A, ALA147C, ALA162A, ALA162C, ALA163A, ALA163C, ALA172A, ALA172C, ARG122A, ARG122C, ARG125A, ARG125C, ARG132A, ARG132C, ASN158A, ASN158C, ASP106A, ASP106C, ASP178A, ASP178C, CYS146A, CYS146C, GLN110A, GLN110C, GLN149A, GLN149C, GLU103A, GLU103C, GLU107A, GLU107C, GLU114A, GLU114C, GLU154A, GLU154C, GLU174A, GLU174C, GLU99A, GLU99C, GLY126A, GLY126C, GLY130A, GLY130C, HIS141A, HIS141C, ILE101A, ILE101C, ILE145A, ILE145C, ILE156A, ILE156C, ILE180A, ILE180C, LEU123A, LEU123C, LEU127A, LEU127C, LEU151A, LEU151C, LEU164A, LEU164C, LEU171A, LEU171C, LEU263A, LEU263C, LYS108A, LYS108C, LYS161A, LYS161C, LYS169A, LYS169C, LYS177A, LYS177C, MET102A, MET102C, MET118A, MET118C, MET165A, MET165C, MET166A, MET166C, PHE111A, PHE111C, PHE167A, PHE167C, PRO129A, PRO129C, PRO150A, PRO150C, PRO155A, PRO155C, PRO69A, PRO69C, SER144A, SER144C, SER168A, SER168C, THR100A, THR100C, THR160A, THR160C, THR170A, THR170C, THR173A, THR173C, THR68A, THR68C, TRP109A, TRP109C, TRP113A, TRP113C, TRP152A, TRP152C, TYR112A, TYR112C, TYR153A, TYR157A, TYR157C, VAL117A, VAL117C, VAL121A, VAL121C, VAL128A, VAL128C, VAL148A, VAL148C, VAL159A, VAL159C, VAL175A, VAL175C, VAL182A, VAL182C
• A-E: ALA147A, ALA147E, ALA162A, ALA162E, ALA163A, ALA163E, ALA172A, ALA172E, ALA218A, ALA218E, ALA222A, ALA222E, ALA228A, ALA228E, ALA234A, ALA234E, ALA245A, ALA245E, ALA252A, ALA252E, ARG181A, ARG181E, ARG226A, ARG226E, ARG244A, ARG244E, ASN179A, ASN179E, ASN183A, ASN183E, ASN186A, ASN186E, ASN235A, ASN235E, ASP256A, ASP256E, ASP2A, ASP2E, CYS184A, CYS184E, CYS241A, CYS241E, GLN149A, GLN149E, GLU174A, GLU174E, GLU231A, GLU231E, GLU232A, GLU232E, GLU243A, GLU243E, GLU30A, GLU30E, GLY188A, GLY188E, GLY250A, GLY250E, GLY257A, GLY257E, GLY258A, GLY258E, GLY26A, GLY26E, GLY4A, GLY4E, HIS221A, HIS221E, ILE145A, ILE145E, ILE176A, ILE176E, ILE180A, ILE180E, ILE185A, ILE185E, ILE190A, ILE190E, ILE224A, ILE224E, ILE5A, ILE5E, LEU164A, LEU164E, LEU189A, LEU189E, LEU191A, LEU191E, LEU233A, LEU233E, LEU240A, LEU240E, LEU260A, LEU260E, LEU263A, LEU263E, LYS161A, LYS161E, LYS169A, LYS169E, LYS177A, LYS177E, LYS225A, LYS225E, LYS261A, LYS261E, LYS29A, LYS29E, MET165A, MET165E, MET166A, MET166E, MET1A, MET1E, MET259A, MET259E, MET3A, MET3E, PHE167A, PHE167E, PHE227A, PHE227E, PHE236A, PHE236E, PHE237A, PHE237E, PHE239A, PHE239E, PHE254A, PHE254E, PHE27A, PHE27E, PRO187A, PRO187E, PRO223A, PRO223E, SER168A, SER168E, SER229A, SER229E, SER242A, SER242E, SER248A, SER248E, SER251A, SER251E, THR170A, THR170E, THR173A, THR173E, THR246A, THR246E, THR262A, THR262E, TYR247A, TYR247E, TYR253A, TYR253E, VAL148A, VAL148E, VAL175E, VAL182A, VAL182E, VAL238A, VAL238E, VAL249A, VAL249E, VAL255A, VAL255E
• A-G: ALA147A, ALA147G, ALA162A, ALA162G, ALA163A, ALA163G, ASN158A, ASN158G, CYS146A, CYS146G, GLN149A, GLN149G, ILE145A, ILE145G, LEU151A, LEU151G, LEU260A, LEU260G, LEU263A, LEU263G, LYS261A, LYS261G, MET165A, MET165G, MET259A, MET259G, PHE254A, PHE254G, PRO150A, PRO150G, THR262A, THR262G, VAL148A, VAL148G, VAL159A, VAL159G
• C-E: ALA147C, ALA147E, ALA162C, ALA162E, ALA163C, ALA163E, ASN158C, ASN158E, CYS146C, CYS146E, GLN149C, GLN149E, GLU220C, GLU220E, HIS221C, ILE145C, ILE145E, LEU151C, LEU151E, LEU260C, LEU260E, LEU263C, LEU263E, LYS261C, LYS261E, MET165C, MET165E, MET259C, MET259E, PHE254C, PHE254E, PRO150C, PRO150E, THR262C, THR262E, VAL148C, VAL148E, VAL159C, VAL159E
• C-G: ALA147C, ALA147G, ALA162C, ALA162G, ALA163C, ALA163G, ALA172C, ALA172G, ALA218C, ALA218G, ALA222C, ALA222G, ALA228C, ALA228G, ALA234C, ALA234G, ALA245C, ALA245G, ALA252C, ALA252G, ARG181C, ARG181G, ARG226C, ARG226G, ARG244C, ARG244G, ASN179C, ASN179G, ASN183C, ASN183G, ASN186C, ASN186G, ASN235C, ASN235G, ASP256C, ASP256G, ASP2C, ASP2G, CYS184C, CYS184G, CYS241C, CYS241G, GLN149C, GLN149G, GLU174C, GLU174G, GLU231C, GLU231G, GLU232C, GLU232G, GLU243C, GLU243G, GLU30C, GLU30G, GLY188C, GLY188G, GLY250C, GLY250G, GLY257C, GLY257G, GLY258C, GLY258G, GLY26C, GLY26G, GLY4C, GLY4G, HIS221C, HIS221G, ILE145C, ILE145G, ILE176C, ILE176G, ILE180G, ILE185C, ILE185G, ILE190C, ILE190G, ILE224C, ILE224G, ILE5C, ILE5G, LEU164C, LEU164G, LEU189C, LEU189G, LEU191C, LEU191G, LEU233C, LEU233G, LEU240C, LEU240G, LEU260C, LEU260G, LEU263C, LEU263G, LYS161C, LYS161G, LYS169C, LYS169G, LYS177C, LYS177G, LYS225C, LYS225G, LYS261C, LYS261G, LYS29C, LYS29G, MET165C, MET165G, MET166C, MET166G, MET1C, MET1G, MET259C, MET259G, MET3C, MET3G, PHE167C, PHE167G, PHE227C, PHE227G, PHE236C, PHE236G, PHE237C, PHE237G, PHE239C, PHE239G, PHE254C, PHE254G, PHE27C, PHE27G, PRO187C, PRO187G, PRO223C, PRO223G, SER168C, SER168G, SER229C, SER229G, SER242C, SER242G, SER248C, SER248G, SER251C, SER251G, THR170C, THR170G, THR173C, THR173G, THR246C, THR246G, THR262C, THR262G, TYR247C, TYR247G, TYR253C, TYR253G, VAL148C, VAL148G, VAL175C, VAL175G, VAL182C, VAL182G, VAL238C, VAL238G, VAL249C, VAL249G, VAL255C, VAL255G
• E-G: ALA104E, ALA104G, ALA105E, ALA105G, ALA120E, ALA120G, ALA124E, ALA124G, ALA147E, ALA147G, ALA162E, ALA162G, ALA163E, ALA163G, ALA172E, ALA172G, ARG122E, ARG122G, ARG125E, ARG125G, ARG132E, ARG132G, ASN158E, ASN158G, ASP106E, ASP106G, ASP178E, ASP178G, CYS146E, CYS146G, GLN110E, GLN110G, GLN149E, GLN149G, GLU103E, GLU103G, GLU107E, GLU107G, GLU114E, GLU114G, GLU154E, GLU154G, GLU174E, GLU174G, GLU99E, GLU99G, GLY126E, GLY126G, GLY130E, GLY130G, HIS141E, HIS141G, ILE101E, ILE101G, ILE145E, ILE145G, ILE156E, ILE156G, ILE180E, ILE180G, LEU123E, LEU123G, LEU127E, LEU127G, LEU151E, LEU151G, LEU164E, LEU164G, LEU171E, LEU171G, LEU263E, LEU263G, LYS108E, LYS108G, LYS161E, LYS161G, LYS169E, LYS169G, LYS177E, LYS177G, MET102E, MET102G, MET118E, MET118G, MET165E, MET165G, MET166E, MET166G, PHE111E, PHE111G, PHE167E, PHE167G, PRO129E, PRO129G, PRO150E, PRO150G, PRO155E, PRO155G, PRO69E, PRO69G, SER144E, SER144G, SER168E, SER168G, THR100E, THR100G, THR160E, THR160G, THR170E, THR170G, THR173E, THR173G, THR68E, THR68G, TRP109E, TRP109G, TRP113E, TRP113G, TRP152E, TRP152G, TYR112E, TYR112G, TYR153E, TYR157E, TYR157G, VAL117E, VAL117G, VAL121E, VAL121G, VAL128E, VAL128G, VAL148E, VAL148G, VAL159E, VAL159G, VAL175E, VAL175G, VAL182E, VAL182G