3PDU

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

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 74
  • Norm. En. per Res.: -4.2687
• Hub Node: B(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	-71.9325	-27.118	-216.832	-315.8824	74	11	1	7825	4	40	44
A-C	-126.364	-21.9255	-657.608	-805.8974	203	17	23	27865	2	26	19
A-D	0.0	23.2687	-13.0463	10.2224	28	3	2	806	0	14	11
B-C	0.0	22.8131	-16.8313	5.9818	26	0	2	724	0	12	11
B-D	-126.786	-23.8373	-648.381	-799.0042	206	15	24	27671	2	26	19
B-G	0.0	5.9557	-0.0969	5.8587	8	0	0	41	0	1	2
B-H	0.0	-1.1412	-29.9247	-31.0659	44	0	2	1643	0	7	9
C-D	-46.8788	-33.6528	-196.177	-276.7086	74	15	1	7848	4	40	44
D-E	-20.4463	2.2316	-144.33	-162.5447	67	2	1	5191	0	9	9
D-F	-11.0822	-41.2163	-65.8223	-118.1208	67	1	2	3383	4	11	20
D-G	0.0	0.0	-0.078	-0.078	7	0	0	35	0	2	3
F-G	0.0	0.0	-5.8469	-5.8469	14	0	0	342	0	3	1

Interface residues

• A-B: ALA244A, ALA244B, ALA258A, ALA258B, ALA259A, ALA259B, ALA261A, ALA261B, ALA268A, ALA268B, ALA270A, ALA270B, ALA271A, ALA271B, ARG242A, ARG242B, ARG250A, ARG250B, ARG267A, ARG267B, ARG269A, ARG269B, ASN262A, ASN262B, ASP249A, ASP249B, GLN238A, GLN238B, GLN253A, GLN253B, GLU187A, GLU187B, GLU246A, GLU246B, GLU263A, GLU263B, GLY248A, GLY248B, GLY252A, GLY252B, GLY257A, GLY257B, HIS256A, HIS256B, LEU241A, LEU241B, LEU243A, LEU243B, LEU247A, LEU247B, LEU251A, LEU251B, LEU255A, LEU255B, LEU285A, LEU285B, LYS239A, LYS239B, LYS266A, LYS266B, PHE265A, PHE265B, PRO254A, PRO254B, SER264A, SER264B, THR183A, THR183B, THR260A, THR260B, VAL245A, VAL245B, VAL284A, VAL284B
• A-C: ALA138A, ALA168A, ALA168C, ALA184A, ALA184C, ALA190A, ALA190C, ALA208A, ALA208C, ALA210A, ALA210C, ALA212A, ALA212C, ALA244A, ALA244C, ALA258A, ALA258C, ALA259A, ALA259C, ALA261A, ALA261C, ALA287A, ALA287C, ARG169A, ARG169C, ARG193A, ARG193C, ARG250A, ARG250C, ARG267A, ARG267C, ASN175A, ASN175C, ASN194A, ASN194C, ASN213A, ASN213C, ASP198A, ASP198C, ASP207A, ASP207C, ASP249A, ASP249C, ASP99A, ASP99C, CYS158C, CYS195A, CYS195C, GLN166A, GLN166C, GLN180A, GLN180C, GLN201A, GLN201C, GLN253A, GLN253C, GLU187A, GLU187C, GLU204A, GLU204C, GLU246A, GLU246C, GLU263A, GLU263C, GLU286A, GLU286C, GLY123A, GLY123C, GLY162A, GLY162C, GLY165A, GLY165C, GLY167A, GLY167C, GLY179A, GLY179C, GLY186A, GLY186C, GLY188A, GLY188C, GLY192A, GLY192C, GLY196A, GLY196C, GLY199A, GLY199C, GLY200A, GLY200C, GLY209A, GLY209C, GLY218A, GLY218C, GLY248A, GLY248C, GLY252A, GLY252C, GLY257A, GLY257C, HIS160A, HIS160C, HIS256A, HIS256C, ILE134A, ILE134C, ILE135A, ILE135C, ILE177A, ILE177C, LEU133A, LEU133C, LEU136A, LEU136C, LEU159A, LEU159C, LEU161A, LEU161C, LEU172A, LEU172C, LEU185A, LEU185C, LEU191A, LEU191C, LEU197A, LEU197C, LEU202A, LEU202C, LEU203A, LEU203C, LEU206A, LEU206C, LEU223A, LEU223C, LEU243A, LEU243C, LEU247A, LEU247C, LEU251A, LEU251C, LEU255A, LEU255C, LEU285A, LEU285C, LYS156A, LYS156C, LYS157A, LYS157C, LYS171A, LYS171C, LYS217A, LYS217C, LYS219A, LYS219C, MET170A, MET170C, MET176A, MET176C, MET178A, MET178C, MET181A, MET181C, MET182A, MET182C, MET189A, MET189C, MET211A, MET211C, MET215A, MET215C, PHE216A, PHE216C, PHE278A, PHE278C, PHE282A, PHE282C, PRO127A, PRO127C, PRO214A, PRO214C, PRO254A, PRO254C, SER122A, SER122C, SER264A, SER264C, THR124A, THR124C, THR132A, THR132C, THR183A, THR183C, THR260A, THR260C, VAL121A, VAL173A, VAL173C, VAL174A, VAL174C, VAL205A, VAL205C, VAL245A, VAL245C, VAL284A, VAL284C
• A-D: ALA270A, ALA270D, ALA271A, ALA271D, ALA287A, ALA287D, ARG267A, ARG267D, ASN194A, ASN194D, GLU187A, GLU187D, GLU263A, GLU263D, GLU286A, GLU286D, GLY257A, GLY257D, HIS256A, HIS256D, LEU285A, LEU285D, SER264A, SER264D, THR260A, THR260D, VAL284A, VAL284D
• B-C: ALA270B, ALA270C, ALA271B, ALA271C, ALA287B, ALA287C, ARG267B, ARG267C, ASN194B, ASN194C, GLU187B, GLU187C, GLU263B, GLU263C, GLY257B, GLY257C, HIS256B, HIS256C, LEU285B, LEU285C, SER264B, SER264C, THR260B, THR260C, VAL284B, VAL284C
• B-D: ALA138B, ALA138D, ALA168B, ALA168D, ALA184B, ALA184D, ALA190B, ALA190D, ALA208B, ALA208D, ALA210B, ALA210D, ALA212B, ALA212D, ALA244B, ALA244D, ALA258B, ALA258D, ALA259B, ALA259D, ALA261B, ALA261D, ALA287B, ALA287D, ARG169B, ARG169D, ARG193B, ARG193D, ARG250B, ARG250D, ARG267B, ARG267D, ASN175B, ASN175D, ASN194B, ASN194D, ASN213B, ASN213D, ASP198B, ASP198D, ASP207B, ASP207D, ASP249B, ASP249D, ASP99B, ASP99D, CYS158B, CYS158D, CYS195B, CYS195D, GLN166B, GLN166D, GLN180B, GLN180D, GLN201B, GLN201D, GLN253B, GLN253D, GLU187B, GLU187D, GLU204B, GLU204D, GLU246B, GLU246D, GLU263B, GLU263D, GLU286B, GLU286D, GLY123B, GLY123D, GLY162B, GLY162D, GLY165B, GLY165D, GLY167B, GLY167D, GLY179B, GLY179D, GLY186B, GLY186D, GLY188B, GLY188D, GLY192B, GLY192D, GLY196B, GLY196D, GLY199B, GLY199D, GLY200B, GLY200D, GLY209B, GLY209D, GLY218B, GLY218D, GLY248B, GLY248D, GLY252B, GLY252D, GLY257B, GLY257D, HIS160B, HIS160D, HIS256B, HIS256D, ILE134B, ILE134D, ILE135B, ILE135D, ILE177B, ILE177D, LEU133B, LEU133D, LEU136B, LEU136D, LEU159B, LEU159D, LEU161B, LEU161D, LEU172B, LEU172D, LEU185B, LEU185D, LEU191B, LEU191D, LEU197B, LEU197D, LEU202B, LEU202D, LEU203B, LEU203D, LEU206B, LEU206D, LEU223B, LEU223D, LEU243B, LEU243D, LEU247B, LEU247D, LEU251B, LEU251D, LEU255B, LEU255D, LEU285B, LEU285D, LYS156B, LYS156D, LYS157B, LYS157D, LYS171B, LYS171D, LYS217B, LYS217D, LYS219B, LYS219D, MET170B, MET170D, MET176B, MET176D, MET178B, MET178D, MET181B, MET181D, MET182B, MET182D, MET189B, MET189D, MET211B, MET211D, MET215B, MET215D, PHE216B, PHE216D, PHE278B, PHE278D, PHE282B, PHE282D, PRO127B, PRO127D, PRO214B, PRO214D, PRO254B, PRO254D, SER122B, SER122D, SER264B, SER264D, THR124B, THR124D, THR132B, THR132D, THR183B, THR183D, THR260B, THR260D, VAL121B, VAL121D, VAL173B, VAL173D, VAL174B, VAL174D, VAL205B, VAL205D, VAL245B, VAL245D, VAL284B, VAL284D
• B-G: ALA52G, ALA56G, ASN79G, GLN141B, GLU163B, GLU53G, GLU83G, GLY84G
• B-H: ALA150B, ALA150H, ALA152B, ALA152H, ALA153B, ALA153H, ALA23B, ALA23H, ARG22B, ARG22H, ASN19B, ASN19H, ASP130H, ASP146B, CYS158B, CYS158H, GLY131H, GLY148B, GLY148H, GLY155B, GLY155H, GLY24B, GLY24H, LEU133H, LEU154H, LEU20B, LEU20H, LYS156B, LYS156H, LYS157B, LYS157H, PHE151B, PHE151H, PHE25B, PHE25H, PRO149B, PRO149H, THR132B, THR132H, THR145B, THR2H, TYR4B, TYR4H, VAL21B
• C-D: ALA244C, ALA244D, ALA258C, ALA258D, ALA259C, ALA259D, ALA261C, ALA261D, ALA268C, ALA268D, ALA270C, ALA270D, ALA271C, ALA271D, ARG242C, ARG242D, ARG250C, ARG250D, ARG267C, ARG267D, ARG269C, ARG269D, ASN262C, ASN262D, ASP249C, ASP249D, GLN238C, GLN238D, GLN253C, GLN253D, GLU187C, GLU187D, GLU246C, GLU246D, GLU263C, GLU263D, GLY248C, GLY248D, GLY252C, GLY252D, GLY257C, GLY257D, HIS256C, HIS256D, LEU241C, LEU241D, LEU243C, LEU243D, LEU247C, LEU247D, LEU251C, LEU251D, LEU255C, LEU255D, LEU285C, LEU285D, LYS239C, LYS239D, LYS266C, LYS266D, PHE265C, PHE265D, PRO254C, PRO254D, SER264C, SER264D, THR183C, THR183D, THR260C, THR260D, VAL245C, VAL245D, VAL284C, VAL284D
• D-E: ALA147D, ALA147E, ALA150D, ALA150E, ALA152D, ALA152E, ALA153D, ALA153E, ALA18D, ALA18E, ALA23D, ALA23E, ALA42D, ALA45D, ALA45E, ARG22D, ARG22E, ARG46E, ASN19D, ASN19E, ASP130D, ASP130E, ASP146D, ASP146E, ASP26D, ASP26E, ASP59D, ASP59E, GLY131D, GLY148D, GLY148E, GLY155D, GLY155E, GLY24D, GLY24E, GLY44D, GLY44E, ILE60D, ILE60E, LEU154D, LEU154E, LEU20D, LEU20E, LEU43D, LEU43E, MET1D, MET1E, PHE151D, PHE151E, PHE25D, PHE25E, PRO149D, PRO149E, THR132D, THR145D, THR145E, THR2D, THR2E, THR3D, THR3E, TYR4D, TYR4E, VAL21D, VAL21E, VAL27D, VAL27E, VAL41D
• D-F: ALA107F, ALA108F, ALA111F, ALA271D, ALA274D, ALA280D, ALA35D, ALA38D, ALA48F, ALA52F, ALA56F, ALA57F, ALA78F, ARG112F, ARG115F, ARG283D, ARG32D, ARG46F, ARG89F, ASN31D, ASN33D, ASN79F, ASP275D, ASP277D, CYS37D, CYS55F, CYS58F, GLN47F, GLU129D, GLU227D, GLU276D, GLU53F, GLU83F, GLY10D, GLY113F, GLY114F, GLY226D, GLY272D, GLY80F, GLY84F, GLY86F, GLY87F, GLY88F, HIS273D, ILE11D, ILE85F, LEU40D, LEU9D, LYS125D, LYS235D, LYS36D, PHE228D, PRO15D, PRO229D, PRO34D, PRO39D, PRO51F, SER225D, SER49F, SER50F, THR110F, THR230D, THR28F, THR3F, TRP30F, VAL109F, VAL54F
• D-G: ARG112G, ARG193D, ARG89G, ASP198D, GLY196D, GLY86G, GLY87G
• F-G: ALA35F, ALA38F, ASN33F, ASP140G, GLN141G, GLU163G, GLY139G, GLY162G, HIS160G, LYS36F, PRO34F, PRO39F, SER142G, THR145G