Structure of PDB 4ocg Chain B Binding Site BS02

Receptor Information
>4ocg Chain B (length=565) Species: 323850 (Shewanella loihica PV-4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKILIIGGVAGGASAAARARRLSETAEIIMFERGEYVSFANCGLPYHIS
GEIAQRSALVLQTPESFKARFNVEVRVKHEVVAIDRAAKLVTVRRLLDGS
EYQESYDTLLLSPGAAPIVPPIPGVDNPLTHSLRNIPDMDRILQTIQMNN
VEHATVVGGGAIGLEMMESLHHLGIKTTLLELADQVMTPVDREMAGFAHQ
AIRDQGVDLRLGTALSEVSYQVQTHVASDAAGEDTAHQHIKGHLSLTLSN
GELLETDLLIMAIGVRPETQLARDAGLAIGELGGIKVNAMMQTSDPAIYA
VGDAVEEQDFVTGQACLVPLAGPANRQGRMAADNMFGREERYQGTQGTAI
CKVFDLAVGATGKNEKQLKQAGIAFEKVYVHTASHASYYPGAEVVSFKLL
FDPVKGTIFGAQAVGKDGIDKRIDVMAVAQRAGMTVEQLQHLELSYAPPY
GSAKDVINQAAFVASNIIKGDATPIHFDQIDNLSEDQLLLDVRNPGELQN
GGLEGAVNIPVDELRDRMHELPKDKEIIIFCQVGLRGNVAYRQLVNNGYR
ARNLIGGYRTYKFAS
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 chain4ocg Chain A Residue 901 [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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PDB4ocg Characterization of the mechanism of the NADH-dependent polysulfide reductase (Npsr) from Shewanella loihica PV-4: Formation of a productive NADH-enzyme complex and its role in the general mechanism of NADH and FAD-dependent enzymes.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y446 K454 Q459 F462 V463 N466 G534 L535 N538
Binding residue
(residue number reindexed from 1)		Y446 K454 Q459 F462 V463 N466 G534 L535 N538
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A11 V38 N42 C43 N325 D471 A472
Catalytic site (residue number reindexed from 1) A11 V38 N42 C43 N325 D471 A472
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4ocg, PDBe:4ocg, PDBj:4ocg
PDBsum4ocg
PubMed24981797
UniProtA3QAV3

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