3GQT

crystal structure of glutaryl-coa dehydrogenase from burkholderia pseudomallei with fragment (1,4-dimethyl-1,2,3,4- tetrahydroquinoxalin-6-yl)methylamine

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 183
  • Norm. En. per Res.: -4.6196
• Hub Node: A(3)

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	-105.3183	-86.3951	-653.671	-845.3844	183	20	20	27268	10	33	47
A-C	-37.3916	-4.3323	-210.502	-252.2259	136	4	5	9785	8	45	54
A-D	-4.0659	0.0	-17.3775	-21.4434	18	4	1	1186	0	2	3
B-C	0.0	1.1753	-62.5018	-61.3265	22	10	1	2190	0	4	4
B-D	-40.4855	-4.6589	-200.542	-245.6864	124	6	4	9149	8	43	49
C-D	-96.0559	-84.6235	-645.85	-826.5294	182	23	22	26965	10	30	45

Interface residues

• A-B: ALA272A, ALA287A, ALA287B, ALA288A, ALA288B, ALA297A, ALA297B, ALA322A, ALA322B, ALA323A, ALA323B, ALA381A, ALA381B, ALA387A, ALA387B, ALA393A, ALA393B, ALA4A, ALA4B, ARG273A, ARG273B, ARG279A, ARG284A, ARG284B, ARG312A, ARG312B, ARG315A, ARG315B, ARG332A, ARG332B, ARG386A, ARG386B, ASN289A, ASN289B, ASN333A, ASN333B, ASP10A, ASP10B, ASP15A, ASP15B, ASP278A, ASP298A, ASP298B, ASP378A, ASP378B, ASP9A, ASP9B, GLN16A, GLN16B, GLN17A, GLN17B, GLN274A, GLN274B, GLN290A, GLN290B, GLN293A, GLN293B, GLN300A, GLN300B, GLN308A, GLN308B, GLN388A, GLN388B, GLN392A, GLN392B, GLU302A, GLU302B, GLU319A, GLU319B, GLU325A, GLU325B, GLY306A, GLY306B, GLY309A, GLY309B, GLY314A, GLY314B, GLY320A, GLY320B, GLY385A, GLY385B, GLY390A, GLY390B, HIS270A, HIS270B, HIS377A, HIS377B, HIS380A, HIS380B, HIS7A, HIS7B, ILE292A, ILE292B, ILE303A, ILE303B, ILE326A, ILE326B, ILE329A, ILE329B, ILE379B, ILE383A, ILE383B, ILE391A, ILE391B, LEU12A, LEU12B, LEU13A, LEU13B, LEU14A, LEU14B, LEU18A, LEU18B, LEU262A, LEU262B, LEU277A, LEU277B, LEU286A, LEU286B, LEU291A, LEU291B, LEU296A, LEU296B, LEU305A, LEU305B, LEU307A, LEU307B, LEU311A, LEU311B, LEU313A, LEU313B, LEU382A, LEU382B, LEU384A, LEU384B, LYS294A, LYS294B, LYS295A, LYS295B, LYS317A, LYS317B, LYS337A, LYS337B, MET299A, MET299B, MET316A, MET316B, MET330A, MET330B, PHE394A, PHE394B, PHE6A, PHE6B, PRO11A, PRO11B, PRO285A, PRO285B, SER328A, SER328B, SER334A, SER334B, THR301A, THR301B, THR304A, THR304B, THR321A, THR321B, THR327A, THR327B, THR376B, THR389A, THR389B, THR5A, THR5B, TRP269A, TRP269B, TRP8A, TRP8B, VAL276A, VAL276B, VAL310A, VAL310B, VAL324A, VAL324B
• A-C: ALA342A, ALA342C, ALA345A, ALA345C, ALA361A, ALA361C, ALA381A, ALA393A, ARG217A, ARG217C, ARG279A, ARG284A, ARG284C, ARG332A, ARG343A, ARG343C, ARG346A, ARG346C, ARG362A, ARG362C, ARG46A, ARG46C, ASN142C, ASN289A, ASN289C, ASN352A, ASN366A, ASN366C, ASN371A, ASN371C, ASP146C, ASP340A, ASP340C, ASP347A, ASP347C, ASP378A, ASP378C, GLN281A, GLN281C, GLN290A, GLN290C, GLN392A, GLN392C, GLU368A, GLU368C, GLU374C, GLU48C, GLY144C, GLY148A, GLY212A, GLY212C, GLY215A, GLY215C, GLY283A, GLY283C, GLY350A, GLY350C, GLY351A, GLY353A, GLY359A, GLY359C, GLY375C, HIS143C, HIS211C, HIS377A, HIS377C, HIS47C, ILE210C, ILE292A, ILE292C, ILE354A, ILE379A, ILE379C, ILE383A, LEU216A, LEU216C, LEU286A, LEU286C, LEU291A, LEU291C, LEU339A, LEU339C, LEU344A, LEU344C, LEU349A, LEU349C, LEU364A, LEU364C, LEU367A, LEU367C, LEU382A, LEU382C, LYS213A, LYS213C, LYS280A, LYS280C, LYS295A, LYS295C, MET168C, MET348A, MET348C, PHE282A, PHE282C, PHE358A, PHE358C, PHE394A, PHE394C, PHE45A, PHE45C, PRO147A, SER145C, SER149A, SER149C, SER219C, SER355A, THR221C, THR372A, THR372C, THR376C, TRP169A, TRP169C, TYR275A, TYR275C, TYR373A, TYR373C, VAL214A, VAL214C, VAL276C, VAL360A, VAL360C, VAL365A, VAL365C, VAL369A, VAL369C, VAL370A, VAL370C
• A-D: ARG284A, ARG284D, ASN289A, ASN289D, GLN281A, GLN290A, GLN290D, ILE292A, ILE292D, LEU286A, LEU291A, LEU291D, LYS294A, LYS294D, LYS295A, LYS295D, PHE282A, PHE282D
• B-C: ALA288B, ALA288C, ASN289B, ASN289C, GLN290B, GLN290C, GLN293B, GLN293C, ILE292B, ILE292C, LEU286B, LEU286C, LEU291B, LEU291C, LYS294B, LYS294C, LYS295B, LYS295C, PHE282B, PHE282C, PHE394B, PHE394C
• B-D: ALA342B, ALA342D, ALA345B, ALA345D, ALA361B, ALA361D, ALA381D, ALA393B, ALA393D, ARG217B, ARG217D, ARG279D, ARG284D, ARG332D, ARG343B, ARG343D, ARG346B, ARG346D, ARG362B, ARG362D, ARG46B, ARG46D, ASN289B, ASN289D, ASN352D, ASN366B, ASN366D, ASN371B, ASN371D, ASP340B, ASP340D, ASP347B, ASP347D, ASP378B, ASP378D, GLN281B, GLN281D, GLN290B, GLN290D, GLN392B, GLN392D, GLU357D, GLU368B, GLU368D, GLU374D, GLU48B, GLY212B, GLY212D, GLY215B, GLY215D, GLY350B, GLY350D, GLY351D, GLY353D, GLY359B, GLY359D, GLY375B, HIS211B, HIS211D, HIS377B, HIS377D, ILE210B, ILE292B, ILE292D, ILE354D, ILE379B, ILE379D, ILE383D, LEU216B, LEU216D, LEU286B, LEU286D, LEU291B, LEU291D, LEU339B, LEU339D, LEU344B, LEU344D, LEU349B, LEU349D, LEU364B, LEU364D, LEU367B, LEU367D, LEU382B, LEU382D, LYS213B, LYS213D, LYS295B, LYS295D, MET168B, MET348B, MET348D, PHE282B, PHE282D, PHE358B, PHE358D, PHE394B, PHE45B, PHE45D, SER219B, SER355D, THR221B, THR372B, THR372D, THR376B, TRP169B, TRP169D, TYR275B, TYR275D, TYR373B, TYR373D, VAL214B, VAL214D, VAL276B, VAL276D, VAL360B, VAL360D, VAL365B, VAL365D, VAL369B, VAL369D, VAL370B, VAL370D
• C-D: ALA272C, ALA272D, ALA287C, ALA287D, ALA288C, ALA288D, ALA297C, ALA297D, ALA322C, ALA322D, ALA323C, ALA323D, ALA381C, ALA381D, ALA387C, ALA387D, ALA393C, ALA393D, ALA4C, ALA4D, ARG273C, ARG273D, ARG284C, ARG284D, ARG312C, ARG312D, ARG315C, ARG315D, ARG332C, ARG332D, ARG386C, ARG386D, ASN289C, ASN289D, ASN333C, ASN333D, ASP10C, ASP10D, ASP15C, ASP15D, ASP298C, ASP298D, ASP378C, ASP378D, ASP9C, ASP9D, GLN16C, GLN16D, GLN17C, GLN17D, GLN274C, GLN274D, GLN290C, GLN290D, GLN293C, GLN293D, GLN300C, GLN300D, GLN308C, GLN308D, GLN388C, GLN388D, GLN392C, GLN392D, GLU302C, GLU302D, GLU319C, GLU319D, GLU325C, GLU325D, GLY306C, GLY306D, GLY309C, GLY309D, GLY314C, GLY314D, GLY320C, GLY320D, GLY385C, GLY385D, GLY390C, GLY390D, HIS270C, HIS270D, HIS377C, HIS377D, HIS380C, HIS380D, HIS7C, HIS7D, ILE292C, ILE292D, ILE303D, ILE326C, ILE326D, ILE329C, ILE329D, ILE379C, ILE383C, ILE383D, ILE391C, ILE391D, LEU12C, LEU12D, LEU13C, LEU13D, LEU14C, LEU14D, LEU18C, LEU18D, LEU262C, LEU262D, LEU277C, LEU277D, LEU286C, LEU286D, LEU291C, LEU291D, LEU296C, LEU296D, LEU305C, LEU305D, LEU307C, LEU307D, LEU311C, LEU311D, LEU313C, LEU313D, LEU382C, LEU382D, LEU384C, LEU384D, LYS280C, LYS280D, LYS294C, LYS294D, LYS295C, LYS295D, LYS317C, LYS317D, LYS337C, LYS337D, MET299C, MET299D, MET316C, MET316D, MET330C, MET330D, PHE394C, PHE6C, PHE6D, PRO11C, PRO11D, PRO285C, PRO285D, SER328C, SER328D, SER334C, SER334D, THR301C, THR301D, THR304C, THR304D, THR321C, THR321D, THR327C, THR327D, THR376C, THR389C, THR389D, THR5C, THR5D, TRP269C, TRP269D, TRP8C, TRP8D, VAL276C, VAL276D, VAL310C, VAL310D, VAL324C, VAL324D