Structure of PDB 5doz Chain A Binding Site BS01

Receptor Information
>5doz Chain A (length=332) Species: 158786 (Lyngbya majuscula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPVQLKIASYGLLKNLTWVSLENQVPGVGEVKVQIQAVPVNFRDILNALG
MLQEHNQTKLGITSVDHLTFGFEAVGVIVGVGLGVSQWQIGDEVMVIGCH
DAFSSFIICSPNNLVAKPANLKLIEAATIPIPFFTAYHGLYNLAKIQSGE
RVLIHAASGGTGQAAIQLAQFWGAEVFATTSPQKMAVLREQGIKHVMNSR
TTEFANEIRELTQGKGVDVIFNSLTHGEYIQKNLDVLALEGRYIEISKRK
IWSHSQVAQKRSDIKYFPFDLLEEFNRDNQLYYQIWKKLIQCFENKELHP
LVYKTFPNEDIVEAFRYLQRSKHIGRVVVTMP
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain5doz Chain A Residue 502 [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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PDB5doz Structural Basis for Cyclopropanation by a Unique Enoyl-Acyl Carrier Protein Reductase.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		F45 I134 T138 A159 S161 G162 G163 T164 T183 S184 K187 S202 R203 L227 I249 K251 L274 S324
Binding residue
(residue number reindexed from 1)		F42 I131 T135 A156 S158 G159 G160 T161 T180 S181 K184 S199 R200 L224 I246 K248 L271 S321
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5doz, PDBe:5doz, PDBj:5doz
PDBsum5doz
PubMed26526850
UniProtQ6E7K0

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