Structure of PDB 5dw5 Chain B Binding Site BS02

Receptor Information
>5dw5 Chain B (length=503) Species: 1457393 (Acetobacter aceti 1023) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRM
EAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRI
NAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVG
NSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRAD
QRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGH
EVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLA
MLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGII
RRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFL
SPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRARE
IISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTM
LPS
Ligand information
Ligand ID0T1
InChIInChI=1S/C22H38N7O16P3/c1-4-6-24-13(30)5-7-25-20(33)17(32)22(2,3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1
InChIKeyJJSFSVFKDOGQNC-GORZOVPNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.7.6CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.370CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.370CCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
OpenEye OEToolkits 1.7.6CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC22 H38 N7 O16 P3
Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate;
DETHIACOENZYME A
ChEMBL
DrugBank
ZINCZINC000098207865
PDB chain5dw5 Chain B Residue 603 [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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PDB5dw5 Functional Dissection of the Bipartite Active Site of the Class I Coenzyme A (CoA)-Transferase Succinyl-CoA:Acetate CoA-Transferase.
Resolution1.656 Å
Binding residue
(original residue number in PDB)		Q267 V270 G271 N272 V273 E294 M363 I364 G385 G388 S389 A407 K408 I412
Binding residue
(residue number reindexed from 1)		Q265 V268 G269 N270 V271 E292 M361 I362 G383 G386 S387 A405 K406 I410
Annotation score3
Enzymatic activity
Enzyme Commision number 2.8.3.18: succinyl-CoA:acetate CoA-transferase.
Gene Ontology
Molecular Function
GO:0003986 acetyl-CoA hydrolase activity
GO:0008410 CoA-transferase activity
GO:0008775 acetate CoA-transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006083 acetate metabolic process
GO:0006084 acetyl-CoA metabolic process
GO:0006085 acetyl-CoA biosynthetic process
GO:0019427 acetyl-CoA biosynthetic process from acetate
GO:0045733 acetate catabolic process
GO:1901289 succinyl-CoA catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5dw5, PDBe:5dw5, PDBj:5dw5
PDBsum5dw5
PubMed27242998
UniProtB3EY95|SCACT_ACEAC Succinyl-CoA:acetate CoA-transferase

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