Structure of PDB 5jfm Chain B Binding Site BS01

Receptor Information
>5jfm Chain B (length=452) Species: 316056 (Rhodopseudomonas palustris BisB18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSPDGKSNSSADAVSDGVFETMDAAVEAAALAQQQYLLCSMSDRARFVQG
IRDVILNQDTLEKMSRMAVEETGMGNYEHKLIKNRLAGEKTPGIEDLTTD
AFSGDNGLTLVEYSPFGVIGAITPTTNPTETIVCNSIGMLAAGNSVVFSP
HPRARQVSLLLVRLINQKLAALGAPENLVVTVEKPSIENTNAMMAHPKVR
MLVATGGPAIVKAVLSTGKKAIGAGAGNPPVVVDETANIEKAACDIVNGC
SFDNNLPCVAEKEIIAVAQIADYLIFNLKKNGAYEIKDPAVLQQLQDLVL
TAKGGPQTKCVGKSAVWLLSQIGISVDASIKIILMEVPREHPFVQEELMM
PILPLVRVETVDDAIDLAIEVEHDNRHTAIMHSTDVRKLTKMAKLIQTTI
FVKNGPSYAGLGAGGEGYSTFTIAGPTGEGLTSAKSFARRRKCVMVEALN
IR
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 chain5jfm Chain B Residue 601 [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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PDB5jfm In Vitro Characterization and Concerted Function of Three Core Enzymes of a Glycyl Radical Enzyme - Associated Bacterial Microcompartment.
Resolution2.516 Å
Binding residue
(original residue number in PDB)		I194 P196 T197 T198 N199 P222 H223 S258 I259 T262 T277 G278 G279 T380
Binding residue
(residue number reindexed from 1)		I122 P124 T125 T126 N127 P150 H151 S186 I187 T190 T205 G206 G207 T308
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T198 A296 C330
Catalytic site (residue number reindexed from 1) T126 A224 C258
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008774 acetaldehyde dehydrogenase (acetylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:5jfm, PDBe:5jfm, PDBj:5jfm
PDBsum5jfm
PubMed28202954
UniProtQ21A49

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