3PEF

crystal structure of gamma-hydroxybutyrate dehydrogenase from geobacter metallireducens in complex with nadp+

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: E-H
  • Int. Res.: 66
  • Norm. En. per Res.: -4.4185
• 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	0.0	0.0	-10.6801	-10.6801	32	0	1	674	0	7	14
A-C	-110.1318	-20.491	-637.715	-768.3378	203	21	46	27288	2	22	17
A-D	-50.2767	-69.3391	-156.58	-276.1958	66	6	5	6485	4	23	21
B-C	-45.8594	-87.6269	-153.162	-286.6484	67	5	6	6429	4	23	21
B-D	-118.7417	-15.9006	-625.82	-760.4624	200	19	45	27323	2	23	16
B-F	-13.2626	-1.2935	-4.7699	-19.3261	16	1	0	270	1	11	10
B-G	-7.9149	-23.8589	-32.6429	-64.4167	41	1	0	1613	2	21	21
B-H	0.0	-4.4375	-49.8667	-54.3042	34	3	0	2011	0	12	12
C-D	0.0	6.902	-3.91	2.992	29	0	1	310	0	6	7
D-F	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	2	3
D-G	0.0	-16.3151	-7.2747	-23.5898	13	0	0	382	1	9	7
E-F	0.0	0.0	-4.1473	-4.1473	24	0	1	331	0	8	8
E-G	-107.7921	-19.9012	-630.826	-758.5193	197	17	45	27365	2	23	17
E-H	-50.8234	-87.1404	-153.659	-291.6228	66	5	6	6455	4	23	21
F-G	-40.8206	-90.186	-150.727	-281.7336	68	6	6	6382	5	24	21
F-H	-94.6232	-25.8938	-621.081	-741.598	197	11	44	27038	3	22	16
G-H	0.0	6.79	-5.5849	1.2052	34	0	1	544	0	7	11

Interface residues

• A-B: ALA257A, ALA257B, ALA259B, ALA260A, ALA260B, ALA270A, ALA270B, ALA271A, ALA271B, ARG269B, ARG287A, ARG287B, GLU187A, GLU187B, GLU263A, GLU263B, GLU286A, GLU286B, GLY267B, GLY272B, LEU191A, LEU191B, LEU264A, LEU264B, LYS194A, LYS194B, LYS266A, LYS266B, TYR285A, TYR285B, VAL256A, VAL256B
• A-C: ALA138A, ALA138C, ALA168A, ALA168C, ALA183A, ALA183C, ALA190A, ALA190C, ALA195A, ALA195C, ALA198A, ALA198C, ALA201A, ALA201C, ALA208A, ALA208C, ALA210A, ALA210C, ALA212A, ALA212C, ALA217A, ALA217C, ALA244A, ALA244C, ALA246A, ALA246C, ALA257A, ALA257C, ALA259A, ALA259C, ALA260A, ALA260C, ALA261A, ALA261C, ARG250A, ARG250C, ARG287A, ARG287C, ASN175A, ASN175C, ASN213A, ASN213C, ASP200A, ASP200C, ASP204A, ASP204C, ASP249A, ASP249C, CYS184A, CYS184C, CYS186A, CYS186C, GLN253A, GLN253C, GLU169A, GLU169C, GLU187A, GLU187C, GLU193A, GLU193C, GLU263A, GLU263C, GLU286A, GLU286C, GLY123A, GLY123C, GLY162A, GLY162C, GLY165A, GLY165C, GLY167A, GLY167C, GLY179A, GLY179C, GLY180A, GLY180C, GLY188A, GLY188C, GLY192A, GLY192C, GLY196A, GLY196C, GLY207A, GLY207C, GLY209A, GLY209C, GLY248A, GLY248C, GLY252A, GLY252C, HIS160A, ILE134A, ILE134C, ILE135A, ILE135C, ILE159A, ILE159C, ILE202A, ILE202C, ILE206A, ILE206C, ILE281A, ILE281C, LEU133A, LEU133C, LEU136A, LEU136C, LEU161A, LEU161C, LEU172A, LEU172C, LEU189A, LEU189C, LEU191A, LEU191C, LEU197A, LEU197C, LEU203A, LEU203C, LEU218A, LEU218C, LEU241A, LEU241C, LEU243A, LEU243C, LEU247A, LEU247C, LEU255A, LEU255C, LEU264A, LEU264C, LYS156A, LYS156C, LYS157A, LYS157C, LYS166A, LYS166C, LYS171A, LYS171C, LYS194A, LYS194C, LYS219A, LYS219C, MET170A, MET170C, MET176A, MET176C, MET178A, MET178C, MET181A, MET181C, MET182A, MET182C, MET211A, MET211C, MET215A, MET215C, PHE185A, PHE185C, PHE216A, PHE216C, PHE278A, PHE278C, PHE282A, PHE282C, PRO127A, PRO127C, PRO214A, PRO214C, PRO254A, PRO254C, PRO99A, PRO99C, SER122A, SER122C, SER124A, SER124C, SER258A, SER258C, THR132A, THR132C, THR199A, THR199C, THR284A, THR284C, TYR285A, TYR285C, VAL121A, VAL121C, VAL173A, VAL173C, VAL174A, VAL174C, VAL177A, VAL177C, VAL205A, VAL205C, VAL245A, VAL245C, VAL251A, VAL251C, VAL256A, VAL256C
• A-D: ALA244A, ALA244D, ALA246A, ALA246D, ALA257A, ALA257D, ALA259A, ALA259D, ALA260A, ALA260D, ALA261A, ALA261D, ALA268A, ALA268D, ALA270A, ALA270D, ALA271A, ALA271D, ARG242A, ARG242D, ARG250A, ARG250D, ARG269A, ARG269D, ASN262A, ASN262D, ASP249A, ASP249D, GLN238A, GLN238D, GLN253A, GLN253D, GLU263A, GLU263D, GLY248A, GLY248D, GLY252A, GLY252D, GLY267A, GLY267D, LEU241A, LEU241D, LEU243A, LEU243D, LEU247A, LEU247D, LEU255A, LEU255D, LEU264A, LEU264D, LYS239A, LYS239D, LYS266A, LYS266D, PHE265A, PHE265D, PRO254A, PRO254D, SER258A, SER258D, VAL245A, VAL245D, VAL251A, VAL251D, VAL256A, VAL256D
• B-C: ALA244B, ALA244C, ALA246B, ALA246C, ALA257B, ALA257C, ALA259B, ALA259C, ALA260B, ALA260C, ALA261B, ALA261C, ALA268B, ALA268C, ALA270B, ALA270C, ALA271B, ALA271C, ARG242B, ARG242C, ARG250B, ARG250C, ARG269B, ARG269C, ASN262B, ASN262C, ASP249B, ASP249C, GLN238B, GLN238C, GLN253B, GLN253C, GLU263B, GLU263C, GLY248B, GLY248C, GLY252B, GLY252C, GLY267B, GLY267C, LEU241B, LEU241C, LEU243B, LEU243C, LEU247B, LEU247C, LEU255B, LEU255C, LEU264B, LEU264C, LYS239B, LYS239C, LYS266B, LYS266C, PHE265B, PHE265C, PRO254B, PRO254C, SER258B, SER258C, THR284B, VAL245B, VAL245C, VAL251B, VAL251C, VAL256B, VAL256C
• B-D: ALA138B, ALA138D, ALA168B, ALA168D, ALA183B, ALA183D, ALA190B, ALA190D, ALA195B, ALA195D, ALA198B, ALA198D, ALA201B, ALA201D, ALA208B, ALA208D, ALA210B, ALA210D, ALA212B, ALA212D, ALA217B, ALA217D, ALA244B, ALA244D, ALA246B, ALA246D, ALA257B, ALA257D, ALA259B, ALA259D, ALA260B, ALA260D, ALA261B, ALA261D, ARG250B, ARG250D, ARG287B, ASN175B, ASN175D, ASN213B, ASN213D, ASN262D, ASP200B, ASP200D, ASP204B, ASP204D, ASP249B, ASP249D, CYS184B, CYS184D, CYS186B, CYS186D, GLN253B, GLN253D, GLU169B, GLU169D, GLU187B, GLU187D, GLU193B, GLU193D, GLU263B, GLU263D, GLU286B, GLU286D, GLY123B, GLY123D, GLY165B, GLY165D, GLY167B, GLY167D, GLY179B, GLY179D, GLY180B, GLY180D, GLY188B, GLY188D, GLY192B, GLY192D, GLY196B, GLY196D, GLY207B, GLY207D, GLY209B, GLY209D, GLY248B, GLY248D, GLY252B, GLY252D, HIS160B, ILE134B, ILE134D, ILE135B, ILE135D, ILE159B, ILE159D, ILE202B, ILE202D, ILE206B, ILE206D, ILE281B, ILE281D, LEU133B, LEU136B, LEU136D, LEU161B, LEU161D, LEU172B, LEU172D, LEU189B, LEU189D, LEU191B, LEU191D, LEU197B, LEU197D, LEU203B, LEU203D, LEU218B, LEU218D, LEU241B, LEU241D, LEU243B, LEU243D, LEU247B, LEU247D, LEU255B, LEU255D, LEU264B, LEU264D, LYS156B, LYS156D, LYS157B, LYS157D, LYS166B, LYS166D, LYS171B, LYS171D, LYS194B, LYS194D, LYS219B, LYS219D, MET170B, MET170D, MET176B, MET176D, MET178B, MET178D, MET181B, MET181D, MET182B, MET182D, MET211B, MET211D, MET215B, MET215D, PHE185B, PHE185D, PHE216B, PHE216D, PHE278B, PHE278D, PHE282B, PHE282D, PRO127B, PRO127D, PRO214B, PRO214D, PRO254B, PRO254D, PRO99B, PRO99D, SER122B, SER122D, SER124B, SER124D, SER258B, SER258D, THR132B, THR132D, THR199B, THR199D, THR284B, THR284D, TYR285B, TYR285D, VAL121B, VAL121D, VAL173B, VAL173D, VAL174B, VAL174D, VAL177B, VAL177D, VAL205B, VAL205D, VAL245B, VAL245D, VAL251B, VAL251D, VAL256B, VAL256D
• B-F: ALA23B, ARG250F, ASP130B, ASP163F, GLN253F, GLU129B, GLU152B, GLY162F, GLY24B, GLY252F, LYS126B, LYS153B, LYS166F, LYS22B, VAL164F, VAL251F
• B-G: ALA23B, ALA268G, ALA270G, ALA271G, ARG141B, ARG269G, ARG32G, ASN142B, ASN31G, ASP145B, ASP275G, CYS25B, GLN2B, GLU146B, GLU152B, GLU35G, GLU73G, GLY139B, GLY162B, GLY24B, GLY267G, GLY272G, GLY274G, HIS160B, ILE158B, ILE159B, LEU161B, LYS153B, LYS157B, LYS235G, LYS36G, LYS3B, MET148B, PHE273G, PHE4B, PRO149B, PRO34G, SER1B, SER33G, THR284G, TYR144B
• B-H: ALA190H, ALA195H, ALA198H, ALA23B, ALA42B, ARG224H, ARG226H, ARG287H, ASN19B, ASP130B, CYS25B, GLN2B, GLU129B, GLU193H, GLU286H, GLY192H, GLY196H, GLY24B, GLY44B, ILE202H, LEU189H, LEU191H, LEU197H, LEU20B, LEU43B, LYS153B, LYS18B, LYS194H, LYS22B, SER1B, SER26B, THR199H, TYR285H, VAL21B
• C-D: ALA257C, ALA257D, ALA259C, ALA259D, ALA260C, ALA260D, ALA270C, ALA270D, ALA271D, ARG287C, GLU187C, GLU187D, GLU263C, GLU263D, GLU286C, GLU286D, GLY267D, LEU191C, LEU191D, LEU264C, LEU264D, LYS194C, LYS194D, LYS266C, LYS266D, TYR285C, TYR285D, VAL256C, VAL256D
• D-F: GLU87F, LYS157D
• D-G: ALA217D, ALA49G, ARG224D, ASP200D, ASP204D, ASP225D, GLY220D, GLY221D, HIS79G, LEU203D, LEU218D, LYS78G, THR50G
• E-F: ALA257E, ALA257F, ALA260E, ALA260F, ALA270E, ALA270F, ALA271F, GLU187E, GLU187F, GLU263E, GLU263F, GLU286E, GLU286F, GLY267E, LEU191F, LEU264E, LEU264F, LYS194E, LYS194F, LYS266E, TYR285E, TYR285F, VAL256E, VAL256F
• E-G: ALA138E, ALA138G, ALA168E, ALA168G, ALA183E, ALA183G, ALA190E, ALA190G, ALA195E, ALA195G, ALA198E, ALA198G, ALA201E, ALA201G, ALA208E, ALA208G, ALA210E, ALA210G, ALA212E, ALA212G, ALA217E, ALA217G, ALA244E, ALA244G, ALA246E, ALA246G, ALA257E, ALA257G, ALA259E, ALA259G, ALA260E, ALA260G, ALA261E, ALA261G, ARG250E, ARG250G, ASN175E, ASN175G, ASN213E, ASN213G, ASP200E, ASP200G, ASP204E, ASP204G, ASP249E, ASP249G, CYS184E, CYS184G, CYS186E, CYS186G, GLN253E, GLN253G, GLU169E, GLU169G, GLU187E, GLU187G, GLU193E, GLU193G, GLU263E, GLU263G, GLU286E, GLU286G, GLY123E, GLY123G, GLY162G, GLY165E, GLY165G, GLY167E, GLY167G, GLY179E, GLY179G, GLY180E, GLY180G, GLY188E, GLY188G, GLY192E, GLY192G, GLY196E, GLY196G, GLY207E, GLY207G, GLY209E, GLY209G, GLY248E, GLY248G, GLY252E, GLY252G, ILE134E, ILE134G, ILE135E, ILE135G, ILE159E, ILE159G, ILE202E, ILE202G, ILE206E, ILE206G, ILE281E, ILE281G, LEU133E, LEU136E, LEU136G, LEU161E, LEU161G, LEU172E, LEU172G, LEU189E, LEU189G, LEU191E, LEU191G, LEU197E, LEU197G, LEU203E, LEU203G, LEU218E, LEU218G, LEU241G, LEU243E, LEU243G, LEU247E, LEU247G, LEU255E, LEU255G, LEU264E, LEU264G, LYS156E, LYS156G, LYS157E, LYS157G, LYS166E, LYS166G, LYS171E, LYS171G, LYS194E, LYS194G, LYS219E, LYS219G, MET170E, MET170G, MET176E, MET176G, MET178E, MET178G, MET181E, MET181G, MET182E, MET182G, MET211E, MET211G, MET215E, MET215G, PHE185E, PHE185G, PHE216E, PHE216G, PHE278E, PHE278G, PHE282E, PHE282G, PRO127E, PRO127G, PRO214E, PRO214G, PRO254E, PRO254G, PRO99E, PRO99G, SER122E, SER122G, SER124E, SER124G, SER258E, SER258G, THR132E, THR132G, THR199E, THR199G, THR284E, THR284G, TYR285E, TYR285G, VAL121E, VAL121G, VAL173E, VAL173G, VAL174E, VAL174G, VAL177E, VAL177G, VAL205E, VAL205G, VAL245E, VAL245G, VAL251E, VAL251G, VAL256E, VAL256G
• E-H: ALA244E, ALA244H, ALA246E, ALA246H, ALA257E, ALA257H, ALA259E, ALA259H, ALA260E, ALA260H, ALA261E, ALA261H, ALA268E, ALA268H, ALA270E, ALA270H, ALA271E, ALA271H, ARG242E, ARG242H, ARG250E, ARG250H, ARG269E, ARG269H, ASN262E, ASN262H, ASP249E, ASP249H, GLN238E, GLN238H, GLN253E, GLN253H, GLU263E, GLU263H, GLY248E, GLY248H, GLY252E, GLY252H, GLY267E, GLY267H, LEU241E, LEU241H, LEU243E, LEU243H, LEU247E, LEU247H, LEU255E, LEU255H, LEU264E, LEU264H, LYS239E, LYS239H, LYS266E, LYS266H, PHE265E, PHE265H, PRO254E, PRO254H, SER258E, SER258H, VAL245E, VAL245H, VAL251E, VAL251H, VAL256E, VAL256H
• F-G: ALA244F, ALA244G, ALA246F, ALA246G, ALA257F, ALA257G, ALA259F, ALA259G, ALA260F, ALA260G, ALA261F, ALA261G, ALA268F, ALA268G, ALA270F, ALA270G, ALA271F, ALA271G, ARG104F, ARG104G, ARG242F, ARG242G, ARG250F, ARG250G, ARG269F, ARG269G, ASN262F, ASN262G, ASP249F, ASP249G, GLN238F, GLN238G, GLN253F, GLN253G, GLU263F, GLU263G, GLY248F, GLY248G, GLY252F, GLY252G, GLY267F, GLY267G, LEU241F, LEU241G, LEU243F, LEU243G, LEU247F, LEU247G, LEU255F, LEU255G, LEU264F, LEU264G, LYS239F, LYS239G, LYS266F, LYS266G, PHE265F, PHE265G, PRO254F, PRO254G, SER258F, SER258G, VAL245F, VAL245G, VAL251F, VAL251G, VAL256F, VAL256G
• F-H: ALA138F, ALA168F, ALA168H, ALA183F, ALA183H, ALA190F, ALA190H, ALA195F, ALA195H, ALA198F, ALA198H, ALA201F, ALA201H, ALA208F, ALA208H, ALA210F, ALA210H, ALA212F, ALA212H, ALA217F, ALA217H, ALA244F, ALA244H, ALA246F, ALA246H, ALA257F, ALA257H, ALA259F, ALA259H, ALA260F, ALA260H, ALA261F, ALA261H, ARG250F, ARG250H, ARG287H, ASN175F, ASN175H, ASN213F, ASN213H, ASP200F, ASP200H, ASP204F, ASP204H, ASP249F, ASP249H, CYS184F, CYS184H, CYS186F, CYS186H, GLN253F, GLN253H, GLU169F, GLU169H, GLU187F, GLU187H, GLU193F, GLU193H, GLU263F, GLU263H, GLU286F, GLU286H, GLY123F, GLY123H, GLY165F, GLY165H, GLY167F, GLY167H, GLY179F, GLY179H, GLY180F, GLY180H, GLY188F, GLY188H, GLY192F, GLY192H, GLY196F, GLY196H, GLY207F, GLY207H, GLY209F, GLY209H, GLY248F, GLY248H, GLY252F, GLY252H, ILE134F, ILE134H, ILE135F, ILE135H, ILE159F, ILE159H, ILE202F, ILE202H, ILE206F, ILE206H, ILE281F, ILE281H, LEU133F, LEU136F, LEU136H, LEU161F, LEU161H, LEU172F, LEU172H, LEU189F, LEU189H, LEU191F, LEU191H, LEU197F, LEU197H, LEU203F, LEU203H, LEU218F, LEU218H, LEU241F, LEU243F, LEU243H, LEU247F, LEU247H, LEU255F, LEU255H, LEU264F, LEU264H, LYS156F, LYS156H, LYS157F, LYS157H, LYS166F, LYS166H, LYS171F, LYS171H, LYS194F, LYS194H, LYS219F, LYS219H, MET170F, MET170H, MET176F, MET176H, MET178F, MET178H, MET181F, MET181H, MET182F, MET182H, MET211F, MET211H, MET215F, MET215H, MET237F, PHE185F, PHE185H, PHE216F, PHE216H, PHE278F, PHE278H, PHE282F, PHE282H, PRO127F, PRO127H, PRO214F, PRO214H, PRO254F, PRO254H, PRO99F, PRO99H, SER122F, SER122H, SER124F, SER124H, SER258F, SER258H, THR132F, THR132H, THR199F, THR199H, THR284F, THR284H, TYR285F, TYR285H, VAL121F, VAL121H, VAL173F, VAL173H, VAL174F, VAL174H, VAL177F, VAL177H, VAL205F, VAL205H, VAL245F, VAL245H, VAL251F, VAL251H, VAL256F, VAL256H
• G-H: ALA257G, ALA257H, ALA259G, ALA259H, ALA260G, ALA260H, ALA268G, ALA270G, ALA270H, ALA271G, ARG287H, GLU187G, GLU187H, GLU263G, GLU263H, GLU286H, GLY267G, GLY267H, GLY272G, LEU191G, LEU191H, LEU264G, LEU264H, LYS194G, LYS194H, LYS266G, LYS266H, LYS283G, PHE273G, THR284G, TYR285G, TYR285H, VAL256G, VAL256H