2Q2Q

structure of d-3-hydroxybutyrate dehydrogenase from pseudomonas putida

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 140
  • Norm. En. per Res.: -3.9681
• Hub Node: A(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	-24.0168	1.0389	-48.0995	-71.0774	34	2	2	1872	0	2	2
A-C	-39.4713	-17.4209	-391.025	-447.9172	130	4	7	14367	0	8	10
A-D	-77.6629	8.7722	-457.394	-526.2848	140	15	24	18758	0	24	29
A-H	0.0	5.3323	-39.7585	-34.4262	43	1	1	2014	0	11	15
B-C	-84.1438	4.7279	-476.119	-555.535	140	19	24	19151	2	24	29
B-D	-27.873	-16.5335	-383.3	-427.7065	134	6	7	14191	1	8	11
C-D	-25.0757	2.7114	-45.871	-68.2353	33	2	2	1708	0	2	3
D-F	0.0	1.2977	-43.1819	-41.8842	41	3	3	2304	0	11	15
D-H	-13.6633	-14.3914	-54.3355	-82.3902	33	1	2	2506	1	16	10
E-F	-38.1613	-24.0077	-379.853	-442.0221	128	7	7	14090	3	6	11
G-H	-41.6722	-10.4956	-381.906	-434.0738	129	2	7	14108	0	7	11

Interface residues

• A-B: ALA213A, ALA213B, ALA255A, ALA255B, GLN256A, GLN256B, GLU214A, GLU214B, GLY145A, GLY145B, HIS141A, HIS141B, HIS157A, HIS157B, LEU143A, LEU143B, LEU254A, LEU254B, LYS215A, LYS215B, PRO217A, PRO217B, SER146A, SER146B, THR147A, THR147B, TRP253A, TRP253B, VAL140A, VAL140B, VAL144A, VAL144B, VAL153A, VAL153B
• A-C: ALA171A, ALA171C, ALA220A, ALA220C, ALA238A, ALA238C, ALA245A, ALA245C, ALA246A, ALA246C, ALA255A, ALA255C, ARG243A, ARG243C, ASN174A, ASN178A, ASN178C, ASN248A, ASN248C, ASP250A, ASP250C, CYS177A, CYS177C, CYS181A, CYS181C, GLN208A, GLN216A, GLN216C, GLN241A, GLN241C, GLN256A, GLN256C, GLU169A, GLU169C, GLU225A, GLU225C, GLU229A, GLU229C, GLU237A, GLU237C, GLY161A, GLY161C, GLY167A, GLY167C, GLY183A, GLY183C, GLY228A, GLY228C, GLY239A, GLY239C, GLY244A, GLY244C, GLY251A, GLY251C, GLY252A, GLY252C, HIS209A, HIS226A, HIS226C, ILE180A, ILE180C, LEU168A, LEU168C, LEU212A, LEU219A, LEU219C, LEU227A, LEU227C, LEU230A, LEU230C, LEU232A, LEU232C, LEU234A, LEU234C, LEU254A, LEU254C, LYS164A, LYS164C, LYS215A, LYS215C, PHE221A, PHE221C, PHE233A, PHE233C, PRO182A, PRO182C, PRO217A, PRO217C, SER173A, SER173C, SER218A, SER218C, SER236A, SER236C, SER240A, SER240C, THR163A, THR163C, THR170A, THR170C, THR172A, THR172C, THR176A, THR176C, THR223A, THR223C, TRP184A, TRP184C, TRP247A, TRP247C, TRP253A, TRP253C, VAL160A, VAL160C, VAL165A, VAL165C, VAL166A, VAL166C, VAL185A, VAL185C, VAL222A, VAL222C, VAL231A, VAL231C, VAL242A, VAL242C, VAL249A, VAL249C, VAL24A, VAL24C
• A-D: ALA109A, ALA109D, ALA114A, ALA114D, ALA122A, ALA122D, ALA150A, ALA150D, ALA151A, ALA151D, ALA154A, ALA154D, ALA155A, ALA155D, ALA171A, ALA171D, ALA246A, ALA65D, ALA94A, ALA94D, ARG120A, ARG120D, ARG127A, ARG127D, ASP105A, ASP105D, CYS177A, CYS177D, GLN98A, GLN98D, GLU102A, GLU102D, GLU169A, GLU169D, GLU68A, GLU68D, GLU97A, GLU97D, GLY125A, GLY125D, GLY142A, GLY142D, GLY145A, GLY145D, GLY148A, GLY148D, GLY158A, GLY158D, GLY161A, GLY161D, GLY167A, GLY167D, GLY244A, GLY244D, HIS117A, HIS117D, HIS141A, HIS141D, HIS157A, HIS157D, ILE108A, ILE108D, ILE134A, ILE134D, LEU101A, LEU101D, LEU112A, LEU112D, LEU121A, LEU121D, LEU123A, LEU123D, LEU143A, LEU143D, LEU162A, LEU162D, LEU168A, LEU168D, LEU254A, LEU254D, LYS149A, LYS149D, LYS156A, LYS156D, LYS164A, LYS164D, LYS215A, LYS215D, PHE116A, PHE116D, PHE99A, PHE99D, PRO100A, PRO100D, PRO124A, PRO124D, PRO95A, PRO95D, SER103A, SER103D, SER113A, SER113D, SER146A, SER146D, THR119A, THR119D, THR147A, THR147D, THR163A, THR163D, THR170A, THR170D, THR172A, THR172D, TRP104A, TRP104D, TYR152A, TYR152D, VAL115A, VAL115D, VAL140A, VAL140D, VAL144A, VAL144D, VAL153A, VAL153D, VAL159A, VAL159D, VAL160A, VAL160D, VAL165A, VAL165D, VAL166A, VAL166D, VAL64A, VAL64D, VAL93A, VAL93D, VAL96A, VAL96D
• A-H: ALA41H, ALA45H, ALA59H, ALA94A, ARG76H, ASP196A, ASP39H, ASP60A, ASP60H, ASP63H, GLN66H, GLN91A, GLN98A, GLU102A, GLU102H, GLU97A, GLY12H, GLY36H, GLY38A, GLY38H, HIS56H, HIS92A, ILE107A, ILE90A, ILE90H, LEU101A, LEU110A, LYS106A, LYS106H, PHE37A, PHE37H, PHE99A, PRO100A, PRO40H, PRO42H, PRO58H, PRO95A, SER103A, SER15H, SER62H, THR14H, TRP104A, VAL93A
• B-C: ALA109B, ALA109C, ALA114B, ALA114C, ALA122B, ALA122C, ALA150B, ALA150C, ALA151B, ALA151C, ALA154B, ALA154C, ALA155B, ALA155C, ALA171B, ALA171C, ALA246B, ALA246C, ALA65B, ALA94B, ALA94C, ARG120B, ARG120C, ARG127B, ARG127C, ASN111C, ASP105B, ASP105C, CYS177B, CYS177C, GLN98B, GLN98C, GLU102B, GLU102C, GLU169B, GLU169C, GLU68B, GLU68C, GLU97B, GLU97C, GLY125B, GLY125C, GLY142B, GLY142C, GLY145B, GLY145C, GLY148B, GLY148C, GLY158B, GLY158C, GLY161B, GLY161C, GLY167B, GLY167C, GLY244C, HIS117B, HIS117C, HIS141B, HIS141C, HIS157B, HIS157C, ILE108B, ILE108C, ILE134B, ILE134C, LEU101B, LEU101C, LEU112B, LEU112C, LEU121B, LEU121C, LEU123B, LEU123C, LEU143B, LEU143C, LEU162B, LEU162C, LEU168B, LEU168C, LEU254B, LEU254C, LYS149B, LYS149C, LYS156B, LYS156C, LYS164B, LYS164C, LYS215B, LYS215C, PHE116B, PHE116C, PHE99B, PHE99C, PRO100B, PRO100C, PRO124B, PRO124C, PRO95B, PRO95C, SER103B, SER103C, SER113B, SER113C, SER146B, SER146C, THR119B, THR119C, THR147B, THR147C, THR163B, THR163C, THR170B, THR170C, THR172C, TRP104B, TRP104C, TYR152B, TYR152C, VAL115B, VAL115C, VAL140B, VAL140C, VAL144B, VAL144C, VAL153B, VAL153C, VAL159B, VAL159C, VAL160B, VAL160C, VAL165B, VAL165C, VAL166B, VAL166C, VAL64B, VAL64C, VAL93B, VAL93C, VAL96B, VAL96C
• B-D: ALA171B, ALA171D, ALA220B, ALA220D, ALA238B, ALA238D, ALA245B, ALA245D, ALA246B, ALA246D, ALA255B, ALA255D, ARG133B, ARG243B, ARG243D, ARG27D, ASN174B, ASN174D, ASN178B, ASN178D, ASN248B, ASN248D, ASP250B, ASP250D, CYS177B, CYS177D, CYS181B, CYS181D, GLN208B, GLN216B, GLN216D, GLN241B, GLN241D, GLN256B, GLN256D, GLU169B, GLU169D, GLU225B, GLU225D, GLU229B, GLU229D, GLU237B, GLU237D, GLY161B, GLY161D, GLY167B, GLY167D, GLY183B, GLY183D, GLY228B, GLY228D, GLY239B, GLY239D, GLY244B, GLY244D, GLY251B, GLY251D, GLY252B, GLY252D, HIS209B, HIS209D, HIS226B, HIS226D, ILE180B, ILE180D, LEU168B, LEU168D, LEU212B, LEU212D, LEU219B, LEU219D, LEU227B, LEU227D, LEU230B, LEU230D, LEU232B, LEU232D, LEU234B, LEU234D, LEU254B, LEU254D, LYS164B, LYS164D, LYS215B, PHE221B, PHE221D, PHE233B, PHE233D, PRO182B, PRO182D, PRO217B, PRO217D, SER173B, SER173D, SER218B, SER218D, SER236B, SER236D, SER240B, SER240D, THR163B, THR163D, THR170B, THR170D, THR172B, THR172D, THR176B, THR176D, THR223B, THR223D, TRP184B, TRP184D, TRP247B, TRP247D, TRP253B, TRP253D, VAL160B, VAL160D, VAL165B, VAL165D, VAL166B, VAL166D, VAL185B, VAL185D, VAL222B, VAL222D, VAL231B, VAL231D, VAL242B, VAL242D, VAL249B, VAL249D, VAL24B, VAL24D
• C-D: ALA213C, ALA255C, ALA255D, GLN256C, GLN256D, GLU214C, GLU214D, GLY145C, GLY145D, HIS141C, HIS141D, HIS157C, HIS157D, LEU143C, LEU143D, LEU254C, LEU254D, LYS215C, LYS215D, PRO217C, PRO217D, SER146C, SER146D, THR147C, THR147D, TRP253C, TRP253D, VAL140C, VAL140D, VAL144C, VAL144D, VAL153C, VAL153D
• D-F: ALA30F, ALA41D, ALA43D, ALA45D, ALA45F, ALA48D, ALA48F, ALA54D, ALA54F, ARG49D, ARG49F, ARG76F, ASN31F, GLU46D, GLU46F, GLU77D, GLU77F, GLY29F, GLY51D, GLY51F, GLY5F, HIS50D, HIS50F, HIS56D, ILE47D, ILE47F, LEU3F, LEU44D, LEU44F, LYS4D, LYS4F, LYS53D, LYS53F, LYS6F, PHE78F, PRO40D, PRO42D, VAL52D, VAL52F, VAL55D, VAL55F
• D-H: ALA65D, ALA69D, ALA72D, ALA94H, ARG120D, ARG76D, GLN66D, GLN91H, GLN98H, GLU102H, GLU68D, GLU75D, GLU97H, GLY125D, GLY79D, HIS57D, HIS92H, ILE67D, LEU101H, LEU121D, LEU70D, LEU73D, LYS106H, PHE71D, PHE99H, PRO100H, PRO124D, PRO95H, SER103H, TRP104H, VAL64D, VAL93H, VAL96H
• E-F: ALA171E, ALA171F, ALA220E, ALA220F, ALA238E, ALA238F, ALA245E, ALA245F, ALA246E, ALA246F, ALA255E, ALA255F, ARG133E, ARG243E, ARG243F, ARG27E, ASN174E, ASN178E, ASN178F, ASN248E, ASN248F, ASP250E, ASP250F, CYS177E, CYS177F, CYS181E, CYS181F, GLN216E, GLN216F, GLN241E, GLN241F, GLN256E, GLN256F, GLU169E, GLU169F, GLU225E, GLU225F, GLU229E, GLU229F, GLU237E, GLU237F, GLY161E, GLY161F, GLY167E, GLY167F, GLY183E, GLY183F, GLY228E, GLY228F, GLY239E, GLY239F, GLY244E, GLY244F, GLY251E, GLY251F, GLY252E, GLY252F, HIS209E, HIS209F, HIS226E, HIS226F, ILE180E, ILE180F, LEU168E, LEU168F, LEU219E, LEU219F, LEU227E, LEU227F, LEU230E, LEU230F, LEU232E, LEU232F, LEU234E, LEU234F, LEU254E, LEU254F, LYS164E, LYS164F, LYS215E, LYS215F, PHE221E, PHE221F, PHE233E, PHE233F, PRO182E, PRO217E, PRO217F, SER173E, SER173F, SER218E, SER218F, SER236E, SER236F, SER240E, SER240F, THR163E, THR163F, THR170E, THR170F, THR172E, THR172F, THR176E, THR176F, THR223E, THR223F, TRP184E, TRP184F, TRP247E, TRP247F, TRP253E, TRP253F, VAL160E, VAL160F, VAL165E, VAL165F, VAL166E, VAL166F, VAL222E, VAL222F, VAL231E, VAL231F, VAL242E, VAL242F, VAL249E, VAL249F, VAL24E, VAL24F
• G-H: ALA171G, ALA171H, ALA220G, ALA220H, ALA238G, ALA238H, ALA245G, ALA245H, ALA246G, ALA246H, ALA255G, ALA255H, ARG243G, ARG243H, ASN178G, ASN178H, ASN248G, ASN248H, ASP250G, ASP250H, CYS177G, CYS177H, CYS181G, CYS181H, GLN216G, GLN216H, GLN241G, GLN241H, GLN256G, GLN256H, GLU169G, GLU169H, GLU225G, GLU225H, GLU229G, GLU229H, GLU237G, GLU237H, GLY161G, GLY161H, GLY167G, GLY167H, GLY183G, GLY183H, GLY228G, GLY228H, GLY239G, GLY239H, GLY244G, GLY244H, GLY251G, GLY251H, GLY252G, GLY252H, HIS209G, HIS209H, HIS226G, HIS226H, ILE180G, ILE180H, LEU168G, LEU168H, LEU212H, LEU219G, LEU219H, LEU227G, LEU227H, LEU230G, LEU230H, LEU232G, LEU232H, LEU234G, LEU234H, LEU254G, LEU254H, LYS164G, LYS164H, LYS215G, LYS215H, PHE221G, PHE221H, PHE233G, PHE233H, PRO182G, PRO182H, PRO217G, PRO217H, SER173G, SER173H, SER218G, SER218H, SER236G, SER236H, SER240G, SER240H, THR163G, THR163H, THR170G, THR170H, THR172G, THR172H, THR176G, THR176H, THR223G, THR223H, TRP184G, TRP184H, TRP247G, TRP247H, TRP253G, TRP253H, VAL160G, VAL160H, VAL165G, VAL165H, VAL166G, VAL166H, VAL185G, VAL185H, VAL222G, VAL222H, VAL231G, VAL231H, VAL242G, VAL242H, VAL249G, VAL249H, VAL24G, VAL24H