Bifunctional coenzyme A synthase (CoA synthase) Structure Main

Domain Specific Information

DPCK:
In human COASY Superfamily hmm predicts it to be in Region: 359-549.
Lies within the Nucleotide and nucleoside kinases family.

PPAT:
In human COASY Superfamily hmm predicts it to be in Region: 196-343.
Lies within the Cytidylyltransferase family.

Coenzyme A Synthase PHD Functional Site Prediction

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Human Sequence:

Pattern-ID: ASN_GLYCOSYLATION PS00001 PDOC00001
Pattern-DE: N-glycosylation site
Pattern: N[^P][ST][^P]
Position: 34 NHTL

Pattern-ID: GLYCOSAMINOGLYCAN PS00002 PDOC00002
Pattern-DE: Glycosaminoglycan attachment site
Pattern: SG.G
Position: 367 SGSG

Pattern-ID: PKC_PHOSPHO_SITE PS00005 PDOC00005
Pattern-DE: Protein kinase C phosphorylation site
Pattern: [ST].[RK]
Position: 173 TIR
Position: 183 SPK
Position: 245 TER
Position: 291 TYR
Position: 335 SFR
Position: 369 SGK
Position: 541 TQR

Pattern-ID: CK2_PHOSPHO_SITE PS00006 PDOC00006
Pattern-DE: Casein kinase II phosphorylation site
Pattern: [ST].{2}[DE]
Position: 324 TENE
Position: 534 TLWE

Pattern-ID: MYRISTYL PS00008 PDOC00008
Pattern-DE: N-myristoylation site
Pattern: G[^EDRKHPFYW].{2}[STAGCN][^P]
Position: 194 GAVGGT
Position: 277 GSDPSL
Position: 295 GMAINR
Position: 365 GISGSG
Position: 505 GLSEAA

Pattern-ID: AMIDATION PS00009 PDOC00009
Pattern-DE: Amidation site
Pattern: .G[RK][RK]
Position: 462 EGKR

Pattern-ID: ATP_GTP_A PS00017 PDOC00017
Pattern-DE: ATP/GTP-binding site motif A (P-loop)
Pattern: [AG].{4}GK[ST]
Position: 365 GISGSGKS

Pattern-ID: UPF0038 PS01294 PDOC00996
Pattern-DE: Uncharacterized protein family UPF0038 signature
Pattern: G.[LI].R.{2}L.{4}F.{8}[LIV].{5}P.[LIV]
Position: 419 GIINRKVLGSRVFGNKKQLKILTDIMWPII

Mouse Sequence:
Pattern-ID: GLYCOSAMINOGLYCAN PS00002 PDOC00002
Pattern-DE: Glycosaminoglycan attachment site
Pattern: SG.G
Position: 84 SGSG

Pattern-ID: PKC_PHOSPHO_SITE PS00005 PDOC00005
Pattern-DE: Protein kinase C phosphorylation site
Pattern: [ST].[RK]
Position: 3 SDK
Position: 52 SFR
Position: 86 SGK

Pattern-ID: CK2_PHOSPHO_SITE PS00006 PDOC00006
Pattern-DE: Casein kinase II phosphorylation site
Pattern: [ST].{2}[DE]
Position: 39 SHNE
Position: 251 TLWE
Position: 260 SQVE

Pattern-ID: MYRISTYL PS00008 PDOC00008
Pattern-DE: N-myristoylation site
Pattern: G[^EDRKHPFYW].{2}[STAGCN][^P]
Position: 82 GISGSG
Position: 222 GLSEAA

Pattern-ID: ATP_GTP_A PS00017 PDOC00017
Pattern-DE: ATP/GTP-binding site motif A (P-loop)
Pattern: [AG].{4}GK[ST]
Position: 82 GISGSGKS

Pattern-ID: UPF0038 PS01294 PDOC00996
Pattern-DE: Uncharacterized protein family UPF0038 signature
Pattern: G.[LI].R.{2}L.{4}F.{8}[LIV].{5}P.[LIV]
Position: 136 GTINRKVLGSRVFGNKKQMKILTDIVWPVI

PDB: 2F6R:A Mus. musculus structural feature alignment of structurally related proteins (blue = more conserved).

Predicted Ligand Binding Sites and Pockets

Predicted binding sites of ligands for Coenzyme A Synthase in mus musculus

Predicted binding sites of ligands for Coenzyme A Synthase cphmodels predicted human structure

Predicted pocket for ACO (based on location) on Coenzyme A Synthase mouse

Predicted pocket for UNL (based on location) on Coenzyme A Synthase mouse

Coenzyme A Synthase Atomic structures (Mouse):

Coenzyme A Synthase atomic structure by bfactor (flexibility as denoted by crystalography; red is more flexible, blue is more structurally stable)

Coenzyme A Synthase atomic structure

Coenzyme A Synthase Ribbon structures (Mouse):

Coenzyme A ribbon structure with water molecules

Coenzyme A Synthase ribbon structure by hydrophobicity

Coenzyme A Synthase ribbon structure by compound type

Coenzyme A Synthase ribbon structure by conformation/structural type

Binding Sites and types for AcetylCoenzymeA ligand to CoenzymeA Synthase (Mouse):

Hydrophilic binding sites

Hydrophobic binding sites

Bridged H bond binding sites

Other binding sites

Binding Sites and types for unknown ligand UNL to CoenzymeA Synthase (Mouse):

Hydrophilic binding sites

Bridged H bond binding sites

Other binding sites

Structurally related proteins

Dali Table For Z > 7

File:COASYDali.txt

Highly Structurally Related Proteins:

Thymidylate Kinase: Nucleoside monophosphate kinase. Catalyses reversible phosphorylation transfer between ATP & TMP > ADP & TDP. Activates Anti HIV prodrugs.

Shikimate Kinase: Target for nontoxic antimicrobial agents, herbicides and parasite drugs. Absent in mammals. Catalyses reaction of phosphoryltransfer from ATP to shikimic acid.

Adenylate Kinase: Nucleoside monophosphate kinase. Essential for bacterial survival. AMP(bd) domain close to core of structure. Low catalytic activity compared to eukaryotic kinases (10 fold slower).

Dephospho-COA Kinase: Uses ATP as phosphate donor in phosphorylation of 3-hydroxy group of ribose (final stages of biosynthesis). ATP binds in p-loop (as it does in other kinases). COA binding site located at join of all 3 domains.

UMP/CMP kinase: Supplies precursors for nucleic acid synthesis. Catalyses UMP,CMP & dCMP into diphosphate form. Component of nucleoside analog prodrugs (AraC, gemcitabine & ddC).

Uridine-Cystidine Kinase: Catalyses phosphorylation of uridine & cystidine. Upon cystidine binding UCK becomes strictly specific to pyramidine ribnucleotides.

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