3GAF

2.2a crystal structure of 7-alpha-hydroxysteroid dehydrogenase from brucella melitensis

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 142
  • Norm. En. per Res.: -4.4104
• Hub Node: B(6)

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-F	-77.0772	-24.0125	-525.191	-626.2807	142	13	21	18543	0	24	31
A-G	-21.2259	0.0	-479.938	-501.1639	154	13	9	17535	0	8	7
A-H	0.0	-6.8237	-1.8588	-8.6826	19	0	0	319	0	4	8
B-C	-87.3241	-15.7863	-509.899	-613.0094	143	17	20	18453	0	24	29
B-D	0.0	-4.8779	-1.7872	-6.6651	20	0	0	302	0	4	9
B-E	-24.6808	0.0	-481.032	-505.7128	153	11	10	17491	0	8	8
B-F	0.0	-16.5523	-99.779	-116.3312	67	4	2	4889	0	24	28
B-G	0.0	0.0	-0.0194	-0.0194	8	0	0	19	0	5	5
B-H	0.0	0.0	-0.07	-0.07	7	0	0	21	0	1	0
C-D	-26.1737	0.0	-479.133	-505.3067	151	13	9	17401	0	6	8
C-E	0.0	0.0	-1.5733	-1.5733	21	0	0	284	0	4	9
C-H	0.0	0.0	-0.0118	-0.0118	3	0	0	4	0	0	2
D-E	-77.3684	-10.5508	-519.518	-607.4371	142	13	20	18335	0	24	31
D-F	0.0	0.0	-0.003	-0.003	2	0	0	2	0	2	4
D-G	0.0	0.0	-4.9341	-4.9341	12	0	1	445	0	7	9
F-G	0.0	0.0	-1.4617	-1.4617	19	0	0	243	0	4	8
F-H	-21.185	0.0	-487.949	-509.134	153	11	11	17647	0	6	6
G-H	-76.9028	-17.6263	-515.799	-610.3282	143	25	20	18322	0	23	30

Interface residues

• A-F: ALA114A, ALA114F, ALA129A, ALA129F, ALA130A, ALA130F, ALA148A, ALA148F, ALA157A, ALA157F, ALA164A, ALA164F, ALA165A, ALA165F, ALA174A, ALA174F, ARG124A, ARG124F, ARG155A, ARG155F, ARG171A, ARG171F, ARG75A, ARG75F, ASN151A, ASN151F, ASN153A, ASN153F, ASN167A, ASN167F, ASN172A, ASN172F, ASP105A, ASP105F, ASP110A, ASP110F, ASP176A, ASP176F, GLN127A, GLN127F, GLN242F, GLU112A, GLU112F, GLU150A, GLU150F, GLU72A, GLU72F, GLY149A, GLY149F, GLY160A, GLY160F, GLY178A, GLY178F, GLY241A, GLY241F, HIS168A, HIS168F, ILE141A, ILE141F, ILE173A, ILE173F, ILE182A, ILE182F, LEU119A, LEU119F, LEU122A, LEU122F, LEU125A, LEU125F, LEU128A, LEU128F, LEU169A, LEU169F, LEU92A, LEU92F, LYS102A, LYS102F, LYS116A, LYS116F, LYS163A, LYS163F, MET106A, MET106F, MET108A, MET108F, MET147A, MET147F, MET156A, MET156F, MET180A, MET180F, PHE104A, PHE104F, PHE111A, PHE111F, PHE115A, PHE115F, PHE120A, PHE120F, PHE123A, PHE123F, PHE175A, PHE175F, PRO103A, PRO103F, PRO107A, PRO107F, PRO131A, PRO131F, PRO179A, PRO179F, SER109A, SER109F, SER121A, SER121F, SER126A, SER126F, SER146A, SER146F, SER158A, SER158F, SER161A, SER161F, SER162A, SER162F, THR152A, THR152F, THR170A, THR170F, THR70F, TRP113A, TRP113F, TYR159A, TYR159F, VAL154A, VAL154F, VAL166A, VAL166F, VAL177A, VAL177F, VAL184A, VAL184F
• A-G: ALA140A, ALA140G, ALA174A, ALA174G, ALA186G, ALA188A, ALA188G, ALA191A, ALA191G, ALA221G, ALA225A, ALA225G, ALA227A, ALA227G, ALA228A, ALA228G, ALA235A, ALA235G, ALA236A, ALA236G, ALA237A, ALA237G, ALA34A, ALA34G, ARG171A, ARG171G, ARG183A, ARG183G, ARG217A, ARG217G, ASN172A, ASN172G, ASN185A, ASN185G, ASN226A, ASN226G, ASP176A, ASP176G, ASP223A, ASP223G, GLN222A, GLN222G, GLN242A, GLN242G, GLN252A, GLN252G, GLU150G, GLU220A, GLU220G, GLY138A, GLY139A, GLY139G, GLY178A, GLY178G, GLY181A, GLY181G, GLY190A, GLY190G, GLY216A, GLY216G, GLY219A, GLY219G, GLY241A, GLY241G, GLY248A, GLY248G, GLY249A, GLY249G, GLY250A, GLY250G, HIS212A, HIS212G, HIS8A, HIS8G, ILE173A, ILE173G, ILE182A, ILE182G, ILE187A, ILE187G, ILE192A, ILE192G, ILE224A, ILE224G, ILE239A, ILE239G, ILE23A, ILE23G, LEU210A, LEU210G, LEU215A, LEU215G, LEU218A, LEU218G, LEU229A, LEU229G, LEU231A, LEU231G, LEU244A, LEU244G, LYS193A, LYS193G, LYS211A, LYS211G, LYS33G, MET147A, MET147G, MET180A, MET180G, MET209A, PHE175A, PHE175G, PHE230A, PHE230G, PHE31A, PHE31G, PHE7A, PHE7G, PRO179A, PRO179G, PRO189A, PRO189G, PRO214A, PRO214G, PRO234A, PRO234G, PRO6A, PRO6G, SER233A, SER233G, SER240A, SER240G, SER247A, SER247G, SER5A, SER5G, THR213A, THR213G, THR245A, THR245G, THR30A, THR30G, TRP238A, TRP238G, VAL177A, VAL177G, VAL184A, VAL184G, VAL243A, VAL243G, VAL246A, VAL246G, VAL251A, VAL251G
• A-H: ASN153A, ASN153H, GLU253A, GLU253H, GLY249A, GLY249H, GLY250A, GLY250H, HIS212A, HIS212H, LYS211A, PRO214A, PRO214H, THR152A, THR152H, VAL154A, VAL154H, VAL251A, VAL251H
• B-C: ALA114B, ALA114C, ALA129B, ALA129C, ALA130B, ALA130C, ALA148B, ALA148C, ALA157B, ALA157C, ALA164B, ALA164C, ALA165B, ALA165C, ALA174B, ALA174C, ARG124B, ARG124C, ARG155B, ARG155C, ARG171B, ARG171C, ARG75B, ARG75C, ASN151B, ASN151C, ASN153B, ASN153C, ASN167B, ASN167C, ASN172B, ASN172C, ASP105B, ASP105C, ASP110B, ASP110C, ASP176B, ASP176C, GLN127B, GLN127C, GLN242B, GLU112B, GLU112C, GLU150B, GLU150C, GLU72B, GLU72C, GLY149B, GLY149C, GLY160B, GLY160C, GLY178B, GLY178C, GLY241B, GLY241C, HIS168B, HIS168C, ILE141B, ILE141C, ILE173B, ILE173C, ILE182B, ILE182C, LEU119B, LEU119C, LEU122B, LEU122C, LEU125B, LEU125C, LEU128B, LEU128C, LEU169B, LEU169C, LEU92B, LEU92C, LYS102B, LYS102C, LYS116B, LYS116C, LYS163B, LYS163C, MET106B, MET106C, MET108B, MET108C, MET147B, MET147C, MET156B, MET156C, MET180B, MET180C, PHE104B, PHE104C, PHE111B, PHE111C, PHE115B, PHE115C, PHE120B, PHE120C, PHE123B, PHE123C, PHE175B, PHE175C, PRO103B, PRO103C, PRO107B, PRO107C, PRO131B, PRO131C, PRO179B, PRO179C, SER109B, SER109C, SER121B, SER121C, SER126B, SER126C, SER146B, SER146C, SER158B, SER158C, SER161B, SER161C, SER162B, SER162C, THR152B, THR152C, THR170B, THR170C, THR70B, THR70C, TRP113B, TRP113C, TYR159B, TYR159C, VAL154B, VAL154C, VAL166B, VAL166C, VAL177B, VAL177C, VAL184B, VAL184C
• B-D: ASN153B, ASN153D, GLU253B, GLU253D, GLY249B, GLY249D, GLY250B, GLY250D, HIS212B, HIS212D, LEU254B, LYS211B, PRO214B, PRO214D, THR152B, THR152D, VAL154B, VAL154D, VAL251B, VAL251D
• B-E: ALA140B, ALA140E, ALA174B, ALA174E, ALA188B, ALA188E, ALA191B, ALA191E, ALA225B, ALA225E, ALA227B, ALA227E, ALA228B, ALA228E, ALA235B, ALA235E, ALA236B, ALA236E, ALA237B, ALA237E, ALA34B, ALA34E, ARG171B, ARG171E, ARG183B, ARG183E, ARG217B, ARG217E, ASN172B, ASN172E, ASN185B, ASN185E, ASN226B, ASN226E, ASP176B, ASP176E, ASP223B, ASP223E, GLN222B, GLN222E, GLN242B, GLN242E, GLN252B, GLN252E, GLU150B, GLU150E, GLU220B, GLU220E, GLY139B, GLY139E, GLY178B, GLY178E, GLY181B, GLY181E, GLY190B, GLY190E, GLY216B, GLY216E, GLY219B, GLY219E, GLY241B, GLY241E, GLY248B, GLY248E, GLY249B, GLY249E, GLY250B, GLY250E, HIS212B, HIS212E, HIS8B, HIS8E, ILE173B, ILE173E, ILE182B, ILE182E, ILE187B, ILE187E, ILE192B, ILE192E, ILE224B, ILE224E, ILE239B, ILE239E, ILE23B, ILE23E, LEU210B, LEU210E, LEU215B, LEU215E, LEU218B, LEU218E, LEU229B, LEU229E, LEU231B, LEU231E, LEU244B, LEU244E, LYS193B, LYS193E, LYS211B, LYS211E, LYS33B, MET147B, MET147E, MET180B, MET180E, MET209B, MET209E, PHE175B, PHE175E, PHE230B, PHE230E, PHE31B, PHE31E, PHE7B, PHE7E, PRO179B, PRO179E, PRO189B, PRO189E, PRO214B, PRO214E, PRO234B, PRO234E, PRO6B, PRO6E, SER233B, SER233E, SER240B, SER240E, SER247B, SER247E, SER5B, SER5E, THR213B, THR213E, THR245B, THR245E, THR30B, THR30E, TRP238B, TRP238E, VAL177B, VAL177E, VAL184B, VAL184E, VAL243B, VAL243E, VAL246B, VAL246E, VAL251B, VAL251E
• B-F: ALA148B, ALA191B, ALA196F, ALA208F, ALA21B, ARG155B, ARG155F, ARG207F, ARG217F, ARG25F, ASN118B, ASN151B, ASN153B, ASN153F, ASP195B, ASP195F, GLN252B, GLU204B, GLU204F, GLU206F, GLU253B, GLU253F, GLY100B, GLY160B, GLY190B, GLY216F, GLY22B, GLY98B, GLY99B, ILE192B, ILE205B, ILE205F, ILE23B, LEU201F, LEU210F, LEU215F, LEU218B, LEU218F, LEU254B, LEU43B, LYS102B, LYS102F, LYS163B, LYS193B, LYS211F, LYS44B, MET147B, MET156B, MET209B, MET209F, PRO101B, PRO101F, PRO103B, PRO103F, PRO203B, PRO203F, PRO214F, SER146B, THR152B, THR194B, THR202F, THR213F, TYR159B, VAL154B, VAL154F, VAL200F, VAL251B
• B-G: ALA208B, ALA208G, ARG207G, GLU204B, HIS212G, ILE205B, LYS211B, LYS211G
• B-H: ARG155B, ASP105B, GLN134H, GLY137H, MET180H, PRO103B, PRO179H
• C-D: ALA140C, ALA140D, ALA174C, ALA174D, ALA188C, ALA188D, ALA191C, ALA191D, ALA225C, ALA225D, ALA227C, ALA227D, ALA228C, ALA228D, ALA235C, ALA235D, ALA236C, ALA236D, ALA237C, ALA237D, ALA34C, ALA34D, ARG171C, ARG171D, ARG183C, ARG183D, ARG217C, ARG217D, ASN172C, ASN172D, ASN185C, ASN185D, ASN226C, ASN226D, ASP176C, ASP176D, ASP223C, ASP223D, GLN222C, GLN222D, GLN242C, GLN242D, GLN252C, GLN252D, GLU150C, GLU220C, GLU220D, GLY139C, GLY139D, GLY178C, GLY178D, GLY181C, GLY181D, GLY190C, GLY190D, GLY216C, GLY216D, GLY219C, GLY219D, GLY241C, GLY241D, GLY248C, GLY248D, GLY249C, GLY249D, GLY250C, GLY250D, HIS212C, HIS212D, HIS8C, HIS8D, ILE173C, ILE173D, ILE182C, ILE182D, ILE187C, ILE187D, ILE192C, ILE192D, ILE224C, ILE224D, ILE239C, ILE239D, ILE23C, ILE23D, LEU210C, LEU210D, LEU215C, LEU215D, LEU218C, LEU218D, LEU229C, LEU229D, LEU231C, LEU231D, LEU244C, LEU244D, LYS193C, LYS193D, LYS211C, LYS211D, MET147C, MET147D, MET180C, MET180D, MET209C, MET209D, PHE175C, PHE175D, PHE230C, PHE230D, PHE31C, PHE31D, PHE7C, PHE7D, PRO179C, PRO179D, PRO189C, PRO189D, PRO214C, PRO214D, PRO234C, PRO234D, PRO6C, PRO6D, SER233C, SER233D, SER240C, SER240D, SER247C, SER247D, SER5C, SER5D, THR213C, THR213D, THR245C, THR245D, THR30C, THR30D, TRP238C, TRP238D, VAL177C, VAL177D, VAL184C, VAL184D, VAL243C, VAL243D, VAL246C, VAL246D, VAL251C, VAL251D
• C-E: ASN153C, ASN153E, GLU253C, GLU253E, GLY249C, GLY249E, GLY250C, GLY250E, HIS212C, HIS212E, LEU254E, LYS211C, LYS211E, PRO214C, PRO214E, THR152C, THR152E, VAL154C, VAL154E, VAL251C, VAL251E
• C-H: GLN134C, GLN134H, PRO131C
• D-E: ALA114D, ALA114E, ALA129D, ALA129E, ALA130D, ALA130E, ALA148D, ALA148E, ALA157D, ALA157E, ALA164D, ALA164E, ALA165D, ALA165E, ALA174D, ALA174E, ARG124D, ARG124E, ARG155D, ARG155E, ARG171D, ARG171E, ARG75D, ARG75E, ASN151D, ASN151E, ASN153D, ASN153E, ASN167D, ASN167E, ASN172D, ASN172E, ASP105D, ASP105E, ASP110D, ASP110E, ASP176D, ASP176E, GLN127D, GLN127E, GLN242E, GLU112D, GLU112E, GLU150D, GLU150E, GLU72D, GLU72E, GLY149D, GLY149E, GLY160D, GLY160E, GLY178D, GLY178E, GLY241D, GLY241E, HIS168D, HIS168E, ILE141D, ILE141E, ILE173D, ILE173E, ILE182D, ILE182E, LEU119D, LEU119E, LEU122D, LEU122E, LEU125D, LEU125E, LEU128D, LEU128E, LEU169D, LEU169E, LEU92D, LEU92E, LYS102D, LYS102E, LYS116D, LYS116E, LYS163D, LYS163E, MET106D, MET106E, MET108D, MET108E, MET147D, MET147E, MET156D, MET156E, MET180D, MET180E, PHE104D, PHE104E, PHE111D, PHE111E, PHE115D, PHE115E, PHE120D, PHE120E, PHE123D, PHE123E, PHE175D, PHE175E, PRO103D, PRO103E, PRO107D, PRO107E, PRO131D, PRO131E, PRO179D, PRO179E, SER109E, SER121D, SER121E, SER126D, SER126E, SER146D, SER146E, SER158D, SER158E, SER161D, SER161E, SER162D, SER162E, THR152D, THR152E, THR170D, THR170E, THR70D, THR70E, TRP113D, TRP113E, TYR159D, TYR159E, VAL154D, VAL154E, VAL166D, VAL166E, VAL177D, VAL177E, VAL184D, VAL184E
• D-F: ARG207F, HIS212D
• D-G: ALA208D, ALA208G, ARG207D, GLU204D, GLU204G, GLU206D, ILE205D, ILE205G, MET209D, PRO203D, THR202D, THR202G
• F-G: ASN153F, ASN153G, GLU253F, GLU253G, GLY249F, GLY249G, GLY250F, GLY250G, HIS212F, HIS212G, LYS211F, PRO214F, PRO214G, THR152F, THR152G, VAL154F, VAL154G, VAL251F, VAL251G
• F-H: ALA140F, ALA140H, ALA174F, ALA174H, ALA186F, ALA188F, ALA188H, ALA191F, ALA191H, ALA221H, ALA225F, ALA225H, ALA227F, ALA227H, ALA228F, ALA228H, ALA235F, ALA235H, ALA236F, ALA236H, ALA237F, ALA237H, ALA34F, ALA34H, ARG171F, ARG171H, ARG183F, ARG183H, ARG217F, ARG217H, ASN172F, ASN172H, ASN185F, ASN185H, ASN226F, ASN226H, ASP176F, ASP176H, ASP223F, ASP223H, CYS232H, GLN222F, GLN222H, GLN242F, GLN242H, GLN252F, GLN252H, GLU150F, GLU220F, GLU220H, GLY139F, GLY139H, GLY178F, GLY178H, GLY181F, GLY181H, GLY190F, GLY190H, GLY216F, GLY216H, GLY219F, GLY219H, GLY241F, GLY241H, GLY248F, GLY248H, GLY249F, GLY249H, GLY250F, GLY250H, HIS212F, HIS212H, HIS8F, HIS8H, ILE173F, ILE173H, ILE182F, ILE182H, ILE187F, ILE187H, ILE192F, ILE192H, ILE224F, ILE224H, ILE239F, ILE239H, ILE23H, LEU210F, LEU210H, LEU215F, LEU215H, LEU218F, LEU218H, LEU229F, LEU229H, LEU231F, LEU231H, LEU244F, LEU244H, LYS193F, LYS193H, LYS211F, LYS211H, LYS33F, MET147F, MET147H, MET180F, MET180H, MET209F, PHE175F, PHE175H, PHE230F, PHE230H, PHE31F, PHE31H, PHE7F, PHE7H, PRO179F, PRO179H, PRO189F, PRO189H, PRO214F, PRO214H, PRO234F, PRO234H, PRO6F, PRO6H, SER233F, SER233H, SER240F, SER240H, SER247F, SER247H, SER5F, SER5H, THR213F, THR213H, THR245F, THR245H, THR30F, THR30H, TRP238F, TRP238H, VAL177F, VAL177H, VAL184F, VAL184H, VAL243F, VAL243H, VAL246F, VAL246H, VAL251F, VAL251H
• G-H: ALA114G, ALA114H, ALA129G, ALA129H, ALA130G, ALA130H, ALA148G, ALA148H, ALA157G, ALA157H, ALA164G, ALA164H, ALA165G, ALA165H, ALA174G, ALA174H, ARG124G, ARG124H, ARG155G, ARG155H, ARG171G, ARG171H, ARG75G, ARG75H, ASN151G, ASN151H, ASN153G, ASN153H, ASN167G, ASN167H, ASN172G, ASN172H, ASP105G, ASP105H, ASP110G, ASP110H, ASP176G, ASP176H, GLN127G, GLN127H, GLN242G, GLN242H, GLU112G, GLU112H, GLU150G, GLU150H, GLU72G, GLU72H, GLY149G, GLY149H, GLY160G, GLY160H, GLY178G, GLY178H, GLY241G, GLY241H, HIS168G, HIS168H, ILE141G, ILE141H, ILE173G, ILE173H, ILE182G, ILE182H, LEU119G, LEU119H, LEU122G, LEU122H, LEU125G, LEU125H, LEU128G, LEU128H, LEU169G, LEU169H, LEU92G, LEU92H, LYS102G, LYS102H, LYS116G, LYS116H, LYS163G, LYS163H, MET106G, MET106H, MET108G, MET108H, MET147G, MET147H, MET156G, MET156H, MET180G, MET180H, PHE104G, PHE104H, PHE111G, PHE111H, PHE115G, PHE115H, PHE120G, PHE120H, PHE123G, PHE123H, PHE175G, PHE175H, PRO103G, PRO103H, PRO107G, PRO107H, PRO131G, PRO131H, PRO179G, PRO179H, SER109G, SER109H, SER121G, SER121H, SER126G, SER126H, SER146G, SER146H, SER158G, SER158H, SER161G, SER161H, SER162G, SER162H, THR152G, THR152H, THR170G, THR170H, THR70G, TRP113G, TRP113H, TYR159G, TYR159H, VAL154G, VAL154H, VAL166G, VAL166H, VAL177G, VAL177H, VAL184G, VAL184H