3GUY

crystal structure of a short-chain dehydrogenase/reductase from vibrio parahaemolyticus

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 103
  • Norm. En. per Res.: -4.6751
• Hub Node: B(5)

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	-54.3276	-31.3264	-475.861	-561.515	144	13	23	19731	0	36	33
A-C	0.0	0.0	-0.0044	-0.0044	4	0	0	7	0	0	0
A-D	-115.5663	-11.7334	-310.483	-437.7827	98	17	12	10774	2	9	11
A-F	0.0	9.8747	-3.6204	6.2543	8	0	0	183	0	0	1
B-C	-129.8916	-18.1997	-333.441	-481.5323	103	20	12	11565	2	13	12
B-D	0.0	0.0	-0.0021	-0.0021	4	0	0	6	0	0	0
B-E	0.0	-12.7366	-14.8754	-27.612	26	0	0	1142	0	14	23
B-F	-4.3105	-7.7985	0.2945	-11.8145	9	3	0	410	2	9	4
B-G	-8.3446	-16.4864	-10.3961	-35.2272	15	1	0	437	1	7	3
C-D	-57.9301	-29.5073	-462.491	-549.9284	141	12	21	19686	0	37	29
E-F	-57.6752	-30.4278	-467.132	-555.2349	143	16	24	19607	0	37	32
E-G	-124.3987	-17.1816	-357.941	-499.5213	109	20	13	11955	1	15	22
E-H	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
F-G	0.0	0.0	-0.0006	-0.0006	3	0	0	2	0	0	0
F-H	-99.1899	0.0	-290.894	-390.0839	90	15	14	10096	0	4	9
G-H	-62.5707	-24.7076	-468.728	-556.0063	143	21	25	19694	0	37	30

Interface residues

• A-B: ALA105A, ALA105B, ALA130A, ALA130B, ALA131A, ALA131B, ALA136A, ALA136B, ALA143A, ALA143B, ALA147A, ALA147B, ALA55A, ALA55B, ARG110A, ARG110B, ARG115A, ARG115B, ARG156A, ARG156B, ASN107A, ASN107B, ASP118A, ASP118B, ASP90A, ASP90B, CYS142A, CYS142B, GLN132A, GLN132B, GLN133A, GLN133B, GLN137A, GLN137B, GLN58A, GLN58B, GLN87A, GLN87B, GLN89A, GLN89B, GLN95A, GLN95B, GLU111A, GLU111B, GLU138A, GLU138B, GLU153A, GLU153B, GLU158A, GLU158B, GLU61A, GLU61B, GLU88A, GLU88B, GLU92A, GLU92B, GLU99A, GLU99B, GLY150A, GLY150B, GLY84A, GLY84B, HIS57A, HIS57B, ILE106A, ILE106B, ILE152A, ILE152B, ILE166A, ILE166B, ILE94A, ILE94B, ILE98A, ILE98B, LEU102A, LEU102B, LEU109A, LEU109B, LEU112A, LEU112B, LEU151A, LEU151B, LEU157A, LEU157B, LEU159A, LEU159B, LEU85A, LEU85B, LEU86A, LEU86B, LEU97A, LEU97B, LYS114A, LYS114B, LYS117A, LYS117B, LYS135A, LYS135B, LYS145A, LYS145B, LYS149A, LYS149B, LYS160A, LYS160B, LYS162A, LYS162B, MET125B, MET164A, PRO134A, PRO134B, PRO91A, PRO91B, SER103A, SER103B, SER104A, SER104B, SER139A, SER139B, SER154A, SER154B, SER56A, SER56B, THR140A, THR140B, TRP146A, TRP146B, TYR116A, TYR116B, TYR141A, TYR141B, TYR170A, TYR170B, TYR82A, TYR82B, VAL108A, VAL108B, VAL113A, VAL113B, VAL144A, VAL144B, VAL148A, VAL148B, VAL155A, VAL155B
• A-C: GLN133A, GLN133C, PRO134A, PRO134C
• A-D: ALA168A, ALA168D, ALA197A, ALA197D, ALA198A, ALA198D, ALA204A, ALA204D, ALA206A, ALA206D, ARG156A, ARG156D, ARG220A, ARG220D, ASN122A, ASN207A, ASN207D, ASN210A, ASN210D, ASN219A, ASN219D, ASP196A, ASP196D, ASP215A, ASP215D, GLN132A, GLN132D, GLN133A, GLN133D, GLU153A, GLU153D, GLU195A, GLU195D, GLU221D, GLY161A, GLY172A, GLY172D, GLY173D, GLY203A, GLY203D, GLY209A, GLY209D, GLY211A, GLY211D, GLY222D, HIS202D, ILE167A, ILE167D, ILE201A, ILE201D, ILE208A, ILE208D, ILE216A, ILE216D, LEU157A, LEU157D, LEU18D, LEU199A, LEU199D, LEU205A, LEU205D, LYS149A, LYS149D, LYS160A, LYS162A, LYS165A, LYS165D, MET174D, MET192A, MET192D, MET200A, MET200D, PHE191A, PHE191D, PRO120A, PRO163A, PRO171A, PRO171D, SER189D, SER190D, SER193A, SER193D, SER214A, SER214D, THR129A, THR129D, THR217A, THR217D, TYR170A, TYR170D, TYR212A, TYR212D, VAL169A, VAL169D, VAL213A, VAL213D, VAL218A, VAL218D
• A-F: GLN137F, GLN87A, GLN87F, GLU88A, GLU88F, GLY84F, LEU85A, LEU85F
• B-C: ALA168B, ALA168C, ALA197B, ALA197C, ALA198B, ALA198C, ALA204B, ALA204C, ALA206B, ALA206C, ARG156B, ARG156C, ARG220B, ARG220C, ASN122C, ASN207B, ASN207C, ASN210B, ASN210C, ASN219B, ASN219C, ASP196B, ASP196C, ASP215B, ASP215C, GLN132B, GLN132C, GLN133B, GLN133C, GLU153B, GLU153C, GLU195B, GLU195C, GLU221B, GLU221C, GLY161B, GLY161C, GLY172B, GLY172C, GLY173B, GLY173C, GLY203B, GLY203C, GLY209B, GLY209C, GLY211B, GLY211C, HIS202B, HIS202C, ILE167B, ILE167C, ILE201B, ILE201C, ILE208B, ILE208C, ILE216B, ILE216C, LEU157B, LEU157C, LEU18B, LEU18C, LEU199B, LEU199C, LEU205B, LEU205C, LYS149B, LYS149C, LYS162B, LYS165B, LYS165C, MET164B, MET174B, MET192B, MET192C, MET200B, MET200C, PHE191B, PHE191C, PRO120C, PRO163B, PRO163C, PRO171B, PRO171C, SER189C, SER190C, SER193B, SER193C, SER214B, SER214C, THR129B, THR129C, THR217B, THR217C, TYR170B, TYR170C, TYR212B, TYR212C, VAL169B, VAL169C, VAL213B, VAL213C, VAL218B, VAL218C
• B-D: GLN133B, GLN133D, PRO134B, PRO134D
• B-E: ARG110E, ARG115B, ARG115E, ASP118B, ASP118E, GLN119B, GLN119E, GLU111E, GLU61E, GLU65E, GLY161B, ILE70B, ILE70E, LYS114B, LYS114E, LYS117B, LYS117E, LYS162B, LYS162E, PRO120B, PRO163B, SER69B, TYR116B, TYR116E, VAL113B, VAL113E
• B-F: ASP118B, GLN87F, GLN89F, GLU88F, LEU85F, LYS114B, LYS117B, LYS162B, VAL113B
• B-G: ARG115B, GLN62B, GLN66B, GLU61B, GLU65B, GLY48B, HIS223G, HIS226G, HIS227G, HIS228G, LEU67B, PHE64B, SER69B, TYR27B, VAL47B
• C-D: ALA105C, ALA105D, ALA130C, ALA130D, ALA131C, ALA131D, ALA136C, ALA136D, ALA143C, ALA143D, ALA147C, ALA147D, ALA55C, ALA55D, ARG110C, ARG110D, ARG115C, ARG115D, ARG156C, ARG156D, ASN107C, ASN107D, ASP90C, ASP90D, CYS142C, CYS142D, GLN132C, GLN132D, GLN133C, GLN133D, GLN137C, GLN137D, GLN58C, GLN58D, GLN87C, GLN87D, GLN89C, GLN89D, GLN95C, GLN95D, GLU111C, GLU111D, GLU138C, GLU138D, GLU153C, GLU153D, GLU158C, GLU158D, GLU61C, GLU61D, GLU88C, GLU88D, GLU92C, GLU92D, GLU99C, GLU99D, GLY150C, GLY150D, GLY84C, GLY84D, HIS57C, HIS57D, ILE106C, ILE106D, ILE152C, ILE152D, ILE166C, ILE166D, ILE94C, ILE94D, ILE98C, ILE98D, LEU102C, LEU102D, LEU109C, LEU109D, LEU112C, LEU112D, LEU151C, LEU151D, LEU157C, LEU157D, LEU159C, LEU159D, LEU85C, LEU85D, LEU86C, LEU86D, LEU97C, LEU97D, LYS114C, LYS114D, LYS117C, LYS117D, LYS135C, LYS135D, LYS145C, LYS145D, LYS149C, LYS149D, LYS160C, LYS160D, LYS162C, LYS162D, MET125C, PRO134C, PRO134D, PRO91C, PRO91D, SER103C, SER103D, SER104C, SER104D, SER139C, SER139D, SER154C, SER154D, SER56C, SER56D, THR140C, THR140D, TRP146C, TRP146D, TYR116C, TYR116D, TYR141C, TYR141D, TYR170C, TYR170D, TYR82C, TYR82D, VAL108C, VAL108D, VAL113C, VAL113D, VAL144C, VAL144D, VAL148C, VAL148D, VAL155C, VAL155D
• E-F: ALA105E, ALA105F, ALA130E, ALA130F, ALA131E, ALA131F, ALA136E, ALA136F, ALA143E, ALA143F, ALA147E, ALA147F, ALA55E, ALA55F, ARG110E, ARG110F, ARG115E, ARG115F, ARG156E, ARG156F, ASN107E, ASN107F, ASP118F, ASP90E, ASP90F, CYS142E, CYS142F, GLN132E, GLN132F, GLN133E, GLN133F, GLN137E, GLN137F, GLN58E, GLN58F, GLN87E, GLN87F, GLN89E, GLN89F, GLN95E, GLN95F, GLU111E, GLU111F, GLU138E, GLU138F, GLU153E, GLU153F, GLU158E, GLU158F, GLU61E, GLU61F, GLU88E, GLU88F, GLU92E, GLU92F, GLU99E, GLU99F, GLY150E, GLY150F, GLY84E, GLY84F, HIS57E, HIS57F, ILE106E, ILE106F, ILE152E, ILE152F, ILE166E, ILE166F, ILE94E, ILE94F, ILE98E, ILE98F, LEU102E, LEU102F, LEU109E, LEU109F, LEU112E, LEU112F, LEU151E, LEU151F, LEU157E, LEU157F, LEU159E, LEU159F, LEU85E, LEU85F, LEU86E, LEU86F, LEU97E, LEU97F, LYS114E, LYS114F, LYS117E, LYS117F, LYS135E, LYS135F, LYS145E, LYS145F, LYS149E, LYS149F, LYS160E, LYS160F, LYS162E, LYS162F, MET125F, MET164E, PRO134E, PRO134F, PRO91E, PRO91F, SER103E, SER103F, SER104E, SER104F, SER139E, SER139F, SER154E, SER154F, SER56E, SER56F, THR140E, THR140F, TRP146E, TRP146F, TYR116E, TYR116F, TYR141E, TYR141F, TYR170E, TYR170F, TYR82E, TYR82F, VAL108E, VAL108F, VAL113E, VAL113F, VAL144E, VAL144F, VAL148E, VAL148F, VAL155E, VAL155F
• E-G: ALA168E, ALA168G, ALA197E, ALA197G, ALA204E, ALA204G, ALA206E, ALA206G, ARG156E, ARG156G, ARG220E, ARG220G, ASN122E, ASN207E, ASN207G, ASN210E, ASN210G, ASN219E, ASN219G, ASP118E, ASP187G, ASP196E, ASP196G, ASP215E, ASP215G, GLN119E, GLN132E, GLN132G, GLN133E, GLN133G, GLU153G, GLU195E, GLU195G, GLU221G, GLY161E, GLY172E, GLY172G, GLY173E, GLY173G, GLY203E, GLY203G, GLY209E, GLY209G, GLY211E, GLY211G, GLY222G, HIS202E, HIS202G, HIS223G, HIS224G, HIS225G, HIS226G, ILE167E, ILE167G, ILE201E, ILE201G, ILE208E, ILE208G, ILE216E, ILE216G, LEU157E, LEU157G, LEU159E, LEU18G, LEU199E, LEU199G, LEU205E, LEU205G, LYS135G, LYS149E, LYS149G, LYS160E, LYS162E, LYS165E, LYS165G, MET164E, MET174E, MET174G, MET192E, MET192G, MET200E, MET200G, PHE191E, PHE191G, PRO120E, PRO163E, PRO171E, PRO171G, SER189G, SER190G, SER193E, SER193G, SER214E, SER214G, THR129E, THR129G, THR188G, THR217E, THR217G, TYR170E, TYR170G, TYR212E, TYR212G, VAL169E, VAL169G, VAL213E, VAL213G, VAL218E, VAL218G
• E-H: GLN133H, PRO134E
• F-G: GLN133F, PRO134F, PRO134G
• F-H: ALA168F, ALA168H, ALA197F, ALA197H, ALA198F, ALA198H, ALA204F, ALA204H, ALA206F, ALA206H, ARG156F, ARG156H, ARG220F, ARG220H, ASN207F, ASN207H, ASN210F, ASN210H, ASN219F, ASN219H, ASP196F, ASP196H, ASP215F, ASP215H, GLN132F, GLN132H, GLN133F, GLN133H, GLU153F, GLU195F, GLU195H, GLY172F, GLY172H, GLY173F, GLY173H, GLY203F, GLY203H, GLY209F, GLY209H, GLY211F, GLY211H, HIS202F, HIS202H, ILE167F, ILE167H, ILE201F, ILE201H, ILE208F, ILE208H, ILE216F, ILE216H, LEU157F, LEU157H, LEU18F, LEU199F, LEU199H, LEU205F, LEU205H, LYS149F, LYS149H, LYS160H, LYS165F, LYS165H, MET174H, MET192F, MET192H, MET200F, MET200H, PHE191F, PHE191H, PRO171F, PRO171H, SER193F, SER193H, SER214F, SER214H, THR129F, THR129H, THR217F, THR217H, TYR170F, TYR170H, TYR212F, TYR212H, VAL169F, VAL169H, VAL213F, VAL213H, VAL218F, VAL218H
• G-H: ALA105G, ALA105H, ALA130G, ALA130H, ALA131G, ALA131H, ALA136G, ALA136H, ALA143G, ALA143H, ALA147G, ALA147H, ALA55G, ALA55H, ARG110G, ARG110H, ARG115G, ARG115H, ARG156G, ARG156H, ASN107G, ASN107H, ASP118G, ASP118H, ASP90G, ASP90H, CYS142G, CYS142H, GLN132G, GLN132H, GLN133G, GLN133H, GLN137G, GLN137H, GLN58G, GLN58H, GLN87G, GLN87H, GLN89G, GLN89H, GLN95G, GLN95H, GLU111G, GLU111H, GLU138G, GLU138H, GLU153G, GLU153H, GLU158G, GLU158H, GLU61G, GLU61H, GLU88G, GLU88H, GLU92G, GLU92H, GLU99G, GLU99H, GLY150G, GLY150H, GLY84G, GLY84H, HIS57G, HIS57H, ILE106G, ILE106H, ILE152G, ILE152H, ILE166G, ILE166H, ILE94G, ILE94H, ILE98G, ILE98H, LEU102G, LEU102H, LEU109G, LEU109H, LEU112G, LEU112H, LEU151G, LEU151H, LEU157G, LEU157H, LEU159G, LEU159H, LEU85G, LEU85H, LEU86G, LEU86H, LEU97G, LEU97H, LYS114G, LYS114H, LYS117G, LYS117H, LYS135G, LYS135H, LYS145G, LYS145H, LYS149G, LYS149H, LYS160G, LYS160H, LYS162G, LYS162H, MET125H, MET164G, MET164H, PRO134G, PRO134H, PRO91G, PRO91H, SER103G, SER103H, SER139G, SER139H, SER154G, SER154H, SER56G, SER56H, THR140G, THR140H, TRP146G, TRP146H, TYR116G, TYR116H, TYR141G, TYR141H, TYR170G, TYR170H, TYR82G, TYR82H, VAL108G, VAL108H, VAL113G, VAL113H, VAL144G, VAL144H, VAL148G, VAL148H, VAL155G, VAL155H