Structure of PDB 7p9x Chain B Binding Site BS02
Receptor Information
>7p9x Chain B (length=378) Species:
269799
(Geobacter metallireducens GS-15) [
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HLTEEQKLTLDMVRDVATREIAPRALELDEKSLFPEYARDLFAKLGLLNP
LLPAAYGGTEMGVLTLALILEELGRVCASTALLLIAQTDGMLPIIHGGSP
ELKERYLRRFAGESTLLTALAATEPAAGSDLLAMKTRAVRQGDKYVINGQ
KCFITNGSVADVIVVYAYTDPEKGSKGISAFVVEKGTPGLVYGRNESKMG
MRGSINSELFFENMEVPAENIIGAEGTGFANLMQTLSTNRVFCAAQAVGI
AQGALDIAVRHTQDRVQFGKPIAHLAPVQFMVADMATAVEASRLLTRKAA
ELLDDGDKKAVLYGSMAKTMASDTAMRVTTDAVQVLGGSGYMKENGVERM
MRDAKLTQIYTGTNQITRMVTGRALLFP
Ligand information
Ligand ID
4KW
InChI
InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
YTTZSBMCHSFQSJ-TYHXJLICSA-N
SMILES
Software
SMILES
CACTVS 3.385
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4
CACTVS 3.385
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4
OpenEye OEToolkits 1.9.2
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O
OpenEye OEToolkits 1.9.2
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4)O
ACDLabs 12.01
OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C(C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c(N)ncn3)C(C4OP(=O)(O)O)O)=O
Formula
C28 H44 N7 O17 P3 S
Name
1-monoenoyl-CoA;
Cyclohex-1-ene-1-carbonyl-CoA
ChEMBL
DrugBank
ZINC
ZINC000008552091
PDB chain
7p9x Chain B Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
7p9x
Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases.
Resolution
1.65 Å
Binding residue
(original residue number in PDB)
L84 D91 S131 L133 K178 F231 M235 L238 N241 R242 Y362 T363 G364 R375
Binding residue
(residue number reindexed from 1)
L82 D89 S129 L131 K176 F229 M233 L236 N239 R240 Y360 T361 G362 R373
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0003995
acyl-CoA dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0016627
oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660
flavin adenine dinucleotide binding
View graph for
Molecular Function
External links
PDB
RCSB:7p9x
,
PDBe:7p9x
,
PDBj:7p9x
PDBsum
7p9x
PubMed
34555236
UniProt
Q39QF5
|CH1CO_GEOMG Cyclohex-1-ene-1-carbonyl-CoA dehydrogenase (Gene Name=Gmet_3306)
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