Structure of PDB 7p9x Chain C Binding Site BS02

Receptor Information
>7p9x Chain C (length=378) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLTEEQKLTLDMVRDVATREIAPRALELDEKSLFPEYARDLFAKLGLLNP
LLPAAYGGTEMGVLTLALILEELGRVCASTALLLIAQTDGMLPIIHGGSP
ELKERYLRRFAGESTLLTALAATEPAAGSDLLAMKTRAVRQGDKYVINGQ
KCFITNGSVADVIVVYAYTDPEKGSKGISAFVVEKGTPGLVYGRNESKMG
MRGSINSELFFENMEVPAENIIGAEGTGFANLMQTLSTNRVFCAAQAVGI
AQGALDIAVRHTQDRVQFGKPIAHLAPVQFMVADMATAVEASRLLTRKAA
ELLDDGDKKAVLYGSMAKTMASDTAMRVTTDAVQVLGGSGYMKENGVERM
MRDAKLTQIYTGTNQITRMVTGRALLFP
Ligand information
Ligand ID4KW
InChIInChI=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
InChIKeyYTTZSBMCHSFQSJ-TYHXJLICSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(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 3.385CC(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 1.9.2CC(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 1.9.2CC(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 12.01OC(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
FormulaC28 H44 N7 O17 P3 S
Name1-monoenoyl-CoA;
Cyclohex-1-ene-1-carbonyl-CoA
ChEMBL
DrugBank
ZINCZINC000008552091
PDB chain7p9x Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7p9x Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases.
Resolution1.65 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 score1
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
PDBsum7p9x
PubMed34555236
UniProtQ39QF5|CH1CO_GEOMG Cyclohex-1-ene-1-carbonyl-CoA dehydrogenase (Gene Name=Gmet_3306)

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