Structure of PDB 2oas Chain B Binding Site BS01

Receptor Information
>2oas Chain B (length=427) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAIVCQSALEAVSLIRSGETLWTHSMGATPKVLLDALAKHALTLDNITLL
QLHTEGAESLSHPSLLGHLRHRCFFGGVPTRPLLQSGDADYVPIFLSEVP
KLFRSGEQKIDTAIIQVSPPDKHGMCSLGISVEATLAACQVAGKIIAHIN
PQMPRTHGDGFIHIDRFAAVYEQSASLPIHSFATGDAVSLAIGQHVAELV
RDGDCLQMGIGAIPDAVLSCLTGHKDLGVHTELFSDGILQLVEKGVINNT
KKRFYPGKLVTGFALGSQKLYDYVDDNPAVIFMDIEQVNDTSIIRKNPNV
MAINSALQVDLTGQVCADSIGTKIYSGVGGQMDFIRGAGLSEGGRSVIAL
PSTAAGGRISRIASVLSPGAGVVTTRAHVHYIVTEYGAANLKGRSLRERA
QALINIAHPDFREQLSRDAFEVWGLNL
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=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)NCCS)O
CACTVS 3.341CC(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)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain2oas Chain B Residue 501 [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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PDB2oas Crystal Structure of 4-hydroxybutyrate coenzyme A transferase (AtoA) from Shewanella oneidensis in complex with CoA, Northeast Structural Genomics Target SoR119.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F76 E233 S306 A307 L308 A318 I321 Y326 S327 G330 G331 Q332 A355 R362
Binding residue
(residue number reindexed from 1)		F75 E232 S305 A306 L307 A317 I320 Y325 S326 G329 G330 Q331 A354 R361
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008410 CoA-transferase activity
GO:0008775 acetate CoA-transferase activity
GO:0016740 transferase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006083 acetate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2oas, PDBe:2oas, PDBj:2oas
PDBsum2oas
PubMed
UniProtQ8EG98

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