3AI2

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

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 140
  • Norm. En. per Res.: -4.4172
• Hub Node: H(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	-70.3965	-109.2462	-438.763	-618.4057	140	13	15	16441	8	26	25
A-D	-19.1834	0.7597	-83.9364	-102.3601	41	4	3	3406	0	8	6
A-C	-78.4097	-22.8369	-521.783	-623.0296	168	15	15	19679	0	29	26
B-D	-84.605	-17.7438	-507.836	-610.1849	168	15	15	19593	0	29	26
B-E	0.0	6.0744	-1.3281	4.7463	20	0	0	216	0	3	12
B-C	-20.9272	1.356	-86.8746	-106.4458	39	4	4	3602	0	8	6
H-D	-24.9557	-87.2634	-104.41	-216.6291	74	5	0	4156	7	38	56
H-E	-83.9186	-21.8705	-523.86	-629.6491	166	15	17	19720	0	30	26
H-F	-19.0604	0.739	-82.8998	-101.2212	43	4	3	3451	0	8	6
H-G	-69.1775	-112.7845	-433.486	-615.448	140	9	16	16277	8	26	25
D-C	-61.2521	-106.144	-431.698	-599.0941	141	8	16	16476	8	23	25
E-F	-65.0736	-104.8887	-434.066	-604.0283	138	10	16	16441	8	26	25
E-G	-20.5926	0.0	-83.1303	-103.7229	38	3	4	3477	0	8	6
F-G	-83.1131	-15.8716	-511.626	-610.6107	168	13	16	19561	0	30	26

Interface residues

• A-B: ALA104A, ALA104B, ALA105A, ALA105B, ALA120A, ALA120B, ALA124A, ALA124B, ALA147A, ALA147B, ALA162A, ALA162B, ALA163A, ALA163B, ALA172A, ALA172B, ARG122A, ARG122B, ARG125A, ARG125B, ARG132A, ARG132B, ASN158A, ASN158B, ASP106A, ASP106B, ASP178A, ASP178B, CYS146A, CYS146B, GLN110A, GLN110B, GLN149A, GLN149B, GLU103A, GLU103B, GLU107A, GLU107B, GLU114A, GLU114B, GLU154A, GLU154B, GLU174A, GLU174B, GLU99A, GLU99B, GLY126A, GLY126B, GLY130A, GLY130B, HIS141A, HIS141B, ILE101A, ILE101B, ILE145A, ILE145B, ILE156A, ILE156B, ILE180A, ILE180B, LEU123A, LEU123B, LEU127A, LEU127B, LEU151A, LEU151B, LEU164A, LEU164B, LEU171A, LEU171B, LEU263A, LEU263B, LYS108A, LYS108B, LYS161A, LYS161B, LYS169A, LYS169B, LYS177A, LYS177B, MET102A, MET102B, MET118A, MET118B, MET165A, MET165B, MET166A, MET166B, PHE111A, PHE111B, PHE167A, PHE167B, PRO129A, PRO129B, PRO150A, PRO150B, PRO155A, PRO155B, PRO69A, PRO69B, SER144A, SER144B, SER168A, SER168B, THR100A, THR100B, THR160A, THR160B, THR170A, THR170B, THR173A, THR173B, THR68A, THR68B, TRP109A, TRP109B, TRP113A, TRP113B, TRP152A, TRP152B, TYR112A, TYR112B, TYR153A, TYR153B, TYR157A, TYR157B, VAL117A, VAL117B, VAL121A, VAL121B, VAL128A, VAL128B, VAL148A, VAL148B, VAL159A, VAL159B, VAL175A, VAL175B, VAL182A, VAL182B
• A-D: ALA147A, ALA147D, ALA162A, ALA162D, ALA163D, ASN158A, ASN158D, CYS146A, CYS146D, GLN149A, GLN149D, HIS221A, HIS221D, ILE145A, ILE145D, LEU151A, LEU151D, LEU260A, LEU260D, LEU263A, LEU263D, LYS261A, LYS261D, MET165A, MET165D, MET259A, MET259D, PHE254A, PHE254D, PRO150A, PRO150D, PRO223A, PRO223D, THR262A, THR262D, TRP152A, TRP152D, VAL148A, VAL148D, VAL159A, VAL159D
• A-C: ALA147A, ALA147C, ALA162A, ALA162C, ALA163A, ALA163C, ALA172A, ALA172C, ALA218A, ALA218C, ALA222A, ALA222C, ALA228A, ALA228C, ALA234A, ALA234C, ALA245A, ALA245C, ALA252A, ALA252C, ARG181A, ARG181C, ARG226A, ARG226C, ARG244A, ARG244C, ASN179A, ASN179C, ASN183A, ASN183C, ASN186A, ASN186C, ASN235A, ASN235C, ASP256A, ASP256C, ASP2A, ASP2C, CYS184A, CYS184C, CYS241A, CYS241C, GLN149A, GLN149C, GLU174A, GLU174C, GLU231A, GLU231C, GLU232A, GLU232C, GLU243A, GLU243C, GLU30A, GLU30C, GLY188A, GLY188C, GLY250A, GLY250C, GLY257A, GLY257C, GLY258A, GLY258C, GLY26A, GLY26C, GLY4A, GLY4C, HIS221C, ILE145A, ILE145C, ILE176A, ILE176C, ILE180A, ILE180C, ILE185A, ILE185C, ILE190A, ILE190C, ILE224A, ILE224C, ILE5A, ILE5C, LEU164A, LEU164C, LEU189A, LEU189C, LEU191A, LEU191C, LEU233A, LEU233C, LEU240A, LEU240C, LEU260A, LEU260C, LEU263A, LEU263C, LYS161A, LYS161C, LYS169A, LYS169C, LYS177A, LYS177C, LYS225A, LYS225C, LYS261A, LYS261C, LYS29A, LYS29C, MET165A, MET165C, MET166A, MET166C, MET1A, MET1C, MET259A, MET259C, MET3A, MET3C, PHE167A, PHE167C, PHE227A, PHE227C, PHE236A, PHE236C, PHE237A, PHE237C, PHE239A, PHE239C, PHE254A, PHE254C, PHE27A, PHE27C, PRO187A, PRO187C, PRO223A, PRO223C, SER168A, SER168C, SER229A, SER229C, SER242A, SER242C, SER248A, SER248C, SER251A, SER251C, THR170A, THR170C, THR173A, THR173C, THR246A, THR246C, THR262A, THR262C, TYR247A, TYR247C, TYR253A, TYR253C, VAL148A, VAL148C, VAL175C, VAL182A, VAL182C, VAL238A, VAL238C, VAL249A, VAL249C, VAL255A, VAL255C
• B-D: ALA147B, ALA147D, ALA162B, ALA162D, ALA163B, ALA163D, ALA172B, ALA172D, ALA218B, ALA218D, ALA222B, ALA222D, ALA228B, ALA228D, ALA234B, ALA234D, ALA245B, ALA245D, ALA252B, ALA252D, ARG181B, ARG181D, ARG226B, ARG226D, ARG244B, ARG244D, ASN179B, ASN179D, ASN183B, ASN183D, ASN186B, ASN186D, ASN235B, ASN235D, ASP256B, ASP256D, ASP2B, ASP2D, CYS184B, CYS184D, CYS241B, CYS241D, GLN149B, GLN149D, GLU174B, GLU174D, GLU231B, GLU231D, GLU232B, GLU232D, GLU243B, GLU243D, GLU30B, GLU30D, GLY188B, GLY188D, GLY250B, GLY250D, GLY257B, GLY257D, GLY258B, GLY258D, GLY26B, GLY26D, GLY4B, GLY4D, HIS221D, ILE145B, ILE145D, ILE176B, ILE176D, ILE180B, ILE180D, ILE185B, ILE185D, ILE190B, ILE190D, ILE224B, ILE224D, ILE5B, ILE5D, LEU164B, LEU164D, LEU189B, LEU189D, LEU191B, LEU191D, LEU233B, LEU233D, LEU240B, LEU240D, LEU260B, LEU260D, LEU263B, LEU263D, LYS161B, LYS161D, LYS169B, LYS169D, LYS177B, LYS177D, LYS225B, LYS225D, LYS261B, LYS261D, LYS29B, LYS29D, MET165B, MET165D, MET166B, MET166D, MET1B, MET1D, MET259B, MET259D, MET3B, MET3D, PHE167B, PHE167D, PHE227B, PHE227D, PHE236B, PHE236D, PHE237B, PHE237D, PHE239B, PHE239D, PHE254B, PHE254D, PHE27B, PHE27D, PRO187B, PRO187D, PRO223B, PRO223D, SER168B, SER168D, SER229B, SER229D, SER242B, SER242D, SER248B, SER248D, SER251B, SER251D, THR170B, THR170D, THR173B, THR173D, THR246B, THR246D, THR262B, THR262D, TYR247B, TYR247D, TYR253B, TYR253D, VAL148B, VAL148D, VAL175D, VAL182B, VAL182D, VAL238B, VAL238D, VAL249B, VAL249D, VAL255B, VAL255D
• B-E: ALA133B, ALA133E, ARG132E, ARG134B, ARG134E, ARG58B, ARG58E, GLY135B, GLY135E, GLY7B, GLY7E, GLY84B, GLY84E, HIS33B, HIS33E, LYS8B, PHE83B, PHE83E, SER6B, VAL9B
• B-C: ALA147B, ALA147C, ALA162B, ALA162C, ASN158B, ASN158C, CYS146B, CYS146C, GLN149B, GLN149C, GLU220B, GLU220C, HIS221B, ILE145B, ILE145C, LEU151B, LEU151C, LEU260B, LEU260C, LEU263B, LEU263C, LYS261B, LYS261C, MET165B, MET165C, MET259B, MET259C, PHE254B, PHE254C, PRO150B, PRO150C, PRO223B, THR262B, THR262C, TRP152C, VAL148B, VAL148C, VAL159B, VAL159C
• H-D: ALA22H, ALA28D, ALA32D, ALA47D, ALA47H, ALA48H, ARG43D, ARG43H, ARG49D, ARG49H, ARG58D, ASP194H, ASP42D, ASP42H, GLN40D, GLN40H, GLU231H, GLU25D, GLU25H, GLU30D, GLU46D, GLU46H, GLU53D, GLU53H, GLY18H, GLY31D, GLY56D, GLY56H, GLY7D, HIS33D, HIS45D, HIS45H, ILE196D, ILE196H, LEU191H, LEU214H, LEU21D, LEU21H, LEU44H, LEU51D, LEU51H, LYS197D, LYS197H, LYS200D, LYS200H, LYS211D, LYS211H, LYS29D, LYS29H, LYS52D, LYS52H, LYS54D, LYS54H, PHE27D, PHE55D, PHE55H, PRO193D, PRO193H, PRO230D, PRO230H, SER16H, SER17D, SER17H, SER229H, SER50D, SER50H, SER6D, THR192H, TRP195H, TRP210D, TRP210H, VAL41H, VAL57D, VAL57H
• H-E: ALA147E, ALA147H, ALA162E, ALA162H, ALA163E, ALA163H, ALA172E, ALA172H, ALA218E, ALA218H, ALA222E, ALA222H, ALA228E, ALA228H, ALA234E, ALA234H, ALA245E, ALA245H, ALA252E, ALA252H, ARG181E, ARG181H, ARG226E, ARG226H, ARG244E, ARG244H, ASN179E, ASN179H, ASN183E, ASN183H, ASN186E, ASN186H, ASN235E, ASN235H, ASP256E, ASP256H, ASP2E, ASP2H, CYS184E, CYS184H, CYS241H, GLN149E, GLN149H, GLU174E, GLU174H, GLU231E, GLU231H, GLU232E, GLU232H, GLU243E, GLU243H, GLU30E, GLU30H, GLY188E, GLY188H, GLY250E, GLY250H, GLY257E, GLY257H, GLY258E, GLY258H, GLY26E, GLY26H, GLY4E, GLY4H, HIS221H, ILE145E, ILE145H, ILE176E, ILE176H, ILE180E, ILE180H, ILE185E, ILE185H, ILE190E, ILE190H, ILE224E, ILE224H, ILE5E, ILE5H, LEU164E, LEU164H, LEU189E, LEU189H, LEU191E, LEU191H, LEU233E, LEU233H, LEU240E, LEU240H, LEU260E, LEU260H, LEU263E, LEU263H, LYS161E, LYS161H, LYS169E, LYS169H, LYS177E, LYS177H, LYS225E, LYS225H, LYS261E, LYS261H, LYS29E, LYS29H, MET165E, MET165H, MET166E, MET166H, MET1E, MET1H, MET259E, MET259H, MET3E, MET3H, PHE167E, PHE167H, PHE227E, PHE227H, PHE236E, PHE236H, PHE237E, PHE237H, PHE239E, PHE239H, PHE254E, PHE254H, PHE27H, PRO187E, PRO187H, PRO223E, PRO223H, SER168E, SER168H, SER229E, SER229H, SER242E, SER242H, SER248E, SER248H, SER251E, SER251H, THR170E, THR170H, THR173E, THR173H, THR246E, THR246H, THR262E, THR262H, TYR247E, TYR247H, TYR253E, TYR253H, VAL148E, VAL148H, VAL175E, VAL182E, VAL182H, VAL238E, VAL238H, VAL249E, VAL249H, VAL255E, VAL255H
• H-F: ALA147F, ALA147H, ALA162F, ALA162H, ALA163F, ALA163H, ASN158F, ASN158H, CYS146F, CYS146H, GLN149F, GLN149H, GLU220F, GLU220H, HIS221F, HIS221H, ILE145F, ILE145H, LEU151F, LEU151H, LEU260F, LEU260H, LEU263F, LEU263H, LYS261F, LYS261H, MET165F, MET165H, MET259F, MET259H, PHE254F, PHE254H, PRO150F, PRO150H, PRO223H, THR262F, THR262H, TRP152F, TRP152H, VAL148F, VAL148H, VAL159F, VAL159H
• H-G: ALA104G, ALA104H, ALA105G, ALA105H, ALA120G, ALA120H, ALA124G, ALA124H, ALA147G, ALA147H, ALA162G, ALA162H, ALA163G, ALA163H, ALA172G, ALA172H, ARG122G, ARG122H, ARG125G, ARG125H, ARG132G, ARG132H, ASN158G, ASN158H, ASP106G, ASP106H, ASP178G, ASP178H, CYS146G, CYS146H, GLN110G, GLN110H, GLN149G, GLN149H, GLU103G, GLU103H, GLU107G, GLU107H, GLU114G, GLU114H, GLU154G, GLU154H, GLU174G, GLU174H, GLU99G, GLU99H, GLY126G, GLY126H, GLY130G, GLY130H, HIS141G, HIS141H, ILE101G, ILE101H, ILE145G, ILE145H, ILE156G, ILE156H, ILE180G, ILE180H, LEU123G, LEU123H, LEU127G, LEU127H, LEU151G, LEU151H, LEU164G, LEU164H, LEU171G, LEU171H, LEU263G, LEU263H, LYS108G, LYS108H, LYS161G, LYS161H, LYS169G, LYS169H, LYS177G, LYS177H, MET102G, MET102H, MET118G, MET118H, MET165G, MET165H, MET166G, MET166H, PHE111G, PHE111H, PHE167G, PHE167H, PRO129G, PRO129H, PRO150G, PRO150H, PRO155G, PRO155H, PRO69G, PRO69H, SER144G, SER144H, SER168G, SER168H, THR100G, THR100H, THR160G, THR160H, THR170G, THR170H, THR173G, THR173H, THR68G, THR68H, TRP109G, TRP109H, TRP113G, TRP113H, TRP152G, TRP152H, TYR112G, TYR112H, TYR153G, TYR153H, TYR157G, TYR157H, VAL117G, VAL117H, VAL121G, VAL121H, VAL128G, VAL128H, VAL148G, VAL148H, VAL159G, VAL159H, VAL175G, VAL175H, VAL182G, VAL182H
• D-C: ALA104C, ALA104D, ALA105C, ALA105D, ALA120C, ALA120D, ALA124C, ALA124D, ALA147C, ALA147D, ALA162C, ALA162D, ALA163C, ALA163D, ALA172C, ALA172D, ARG122C, ARG122D, ARG125C, ARG125D, ARG132C, ARG132D, ASN158C, ASN158D, ASP106C, ASP106D, ASP178C, ASP178D, CYS146C, CYS146D, GLN110C, GLN110D, GLN149C, GLN149D, GLU103C, GLU103D, GLU107C, GLU107D, GLU114C, GLU114D, GLU154C, GLU154D, GLU174C, GLU174D, GLU99C, GLU99D, GLY126C, GLY126D, GLY130C, HIS141C, HIS141D, ILE101C, ILE101D, ILE139D, ILE145C, ILE145D, ILE156C, ILE156D, ILE180C, ILE180D, LEU123C, LEU123D, LEU127C, LEU127D, LEU151C, LEU151D, LEU164C, LEU164D, LEU171C, LEU171D, LEU263C, LEU263D, LYS108C, LYS108D, LYS161C, LYS161D, LYS169C, LYS169D, LYS177C, LYS177D, MET102C, MET102D, MET118C, MET118D, MET131C, MET165C, MET165D, MET166C, MET166D, PHE111C, PHE111D, PHE167C, PHE167D, PRO129C, PRO129D, PRO150C, PRO150D, PRO155C, PRO155D, PRO69C, PRO69D, SER144C, SER144D, SER168C, SER168D, THR100C, THR100D, THR160C, THR160D, THR170C, THR170D, THR173C, THR173D, THR68C, THR68D, TRP109C, TRP109D, TRP113C, TRP113D, TRP152C, TRP152D, TYR112C, TYR112D, TYR153C, TYR153D, TYR157C, TYR157D, VAL117C, VAL117D, VAL121C, VAL121D, VAL128C, VAL128D, VAL148C, VAL148D, VAL159C, VAL159D, VAL175C, VAL175D, VAL182C, VAL182D
• E-F: ALA104E, ALA104F, ALA105E, ALA105F, ALA120E, ALA120F, ALA124E, ALA124F, ALA147E, ALA147F, ALA162E, ALA162F, ALA163E, ALA163F, ALA172E, ALA172F, ARG122E, ARG122F, ARG125E, ARG125F, ARG132E, ARG132F, ASN158E, ASN158F, ASP106E, ASP106F, ASP178E, ASP178F, CYS146E, CYS146F, GLN110E, GLN110F, GLN149E, GLN149F, GLU103E, GLU103F, GLU107E, GLU107F, GLU114E, GLU114F, GLU154E, GLU154F, GLU174E, GLU174F, GLU99E, GLU99F, GLY126E, GLY126F, GLY130F, HIS141E, HIS141F, ILE101E, ILE101F, ILE139E, ILE145E, ILE145F, ILE156E, ILE156F, ILE180E, ILE180F, LEU123E, LEU123F, LEU127E, LEU127F, LEU151E, LEU151F, LEU164E, LEU164F, LEU171E, LEU171F, LEU263E, LEU263F, LYS108E, LYS108F, LYS161E, LYS161F, LYS169E, LYS169F, LYS177E, LYS177F, MET102E, MET102F, MET118E, MET118F, MET165E, MET165F, MET166E, MET166F, PHE111E, PHE111F, PHE167E, PHE167F, PRO129E, PRO129F, PRO150E, PRO150F, PRO155E, PRO155F, PRO69E, PRO69F, SER144E, SER144F, SER168E, SER168F, THR100E, THR100F, THR160E, THR160F, THR170E, THR170F, THR173E, THR173F, THR68E, THR68F, TRP109E, TRP109F, TRP113E, TRP113F, TRP152E, TRP152F, TYR112E, TYR112F, TYR157E, TYR157F, VAL117E, VAL117F, VAL121E, VAL121F, VAL128E, VAL128F, VAL148E, VAL148F, VAL159E, VAL159F, VAL175E, VAL175F, VAL182E, VAL182F
• E-G: ALA147E, ALA147G, ALA162E, ALA162G, ALA163E, ASN158E, ASN158G, CYS146E, CYS146G, GLN149E, GLN149G, ILE145E, ILE145G, LEU151E, LEU151G, LEU260E, LEU260G, LEU263E, LEU263G, LYS261E, LYS261G, MET165E, MET165G, MET259E, MET259G, PHE254E, PHE254G, PRO150E, PRO150G, PRO223G, THR262E, THR262G, TRP152E, TRP152G, VAL148E, VAL148G, VAL159E, VAL159G
• F-G: ALA147F, ALA147G, ALA162F, ALA162G, ALA163F, ALA163G, ALA172F, ALA172G, ALA218F, ALA218G, ALA222F, ALA222G, ALA228F, ALA228G, ALA234F, ALA234G, ALA245F, ALA245G, ALA252F, ALA252G, ARG181F, ARG181G, ARG226F, ARG226G, ARG244F, ARG244G, ASN179F, ASN179G, ASN183F, ASN183G, ASN186F, ASN186G, ASN235F, ASN235G, ASP256F, ASP256G, ASP2F, ASP2G, CYS184F, CYS184G, CYS241F, CYS241G, GLN149F, GLN149G, GLU174F, GLU174G, GLU231F, GLU231G, GLU232F, GLU232G, GLU243F, GLU243G, GLU30F, GLU30G, GLY188F, GLY188G, GLY250F, GLY250G, GLY257F, GLY257G, GLY258F, GLY258G, GLY26F, GLY26G, GLY4F, GLY4G, HIS221G, ILE145F, ILE145G, ILE176F, ILE176G, ILE180F, ILE180G, ILE185F, ILE185G, ILE190F, ILE190G, ILE224F, ILE224G, ILE5F, ILE5G, LEU164F, LEU164G, LEU189F, LEU189G, LEU191F, LEU191G, LEU233F, LEU233G, LEU240F, LEU240G, LEU260F, LEU260G, LEU263F, LEU263G, LYS161F, LYS161G, LYS169F, LYS169G, LYS177F, LYS177G, LYS225F, LYS225G, LYS261F, LYS261G, LYS29F, LYS29G, MET165F, MET165G, MET166F, MET166G, MET1F, MET1G, MET259F, MET259G, MET3F, MET3G, PHE167F, PHE167G, PHE227F, PHE227G, PHE236F, PHE236G, PHE237F, PHE237G, PHE239F, PHE239G, PHE254F, PHE254G, PHE27F, PHE27G, PRO187F, PRO187G, PRO223F, PRO223G, SER168F, SER168G, SER229F, SER229G, SER242F, SER242G, SER248F, SER248G, SER251F, SER251G, THR170F, THR170G, THR173F, THR173G, THR246F, THR246G, THR262F, THR262G, TYR247F, TYR247G, TYR253F, TYR253G, VAL148F, VAL148G, VAL175F, VAL182F, VAL182G, VAL238F, VAL238G, VAL249F, VAL249G, VAL255F, VAL255G