Structure of PDB 6gw3 Chain D Binding Site BS01

Receptor Information
>6gw3 Chain D (length=380) Species: 3483 (Cannabis sativa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKIC
DKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDAC
AKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMY
QLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLV
GQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIR
EAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAI
LDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKS
TTGDGFEWGVLFGFGPGLTVERVVVRSVPI
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 chain6gw3 Chain D Residue 400 [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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PDB6gw3 Structure of a PKS class III from Cannabis sativa
Resolution1.39 Å
Binding residue
(original residue number in PDB)		K51 K55 A157 L199 E200 V203 L261 K263 G299 G300 K301 A302
Binding residue
(residue number reindexed from 1)		K48 K52 A154 L196 E197 V200 L258 K260 G296 G297 K298 A299
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.206: 3,5,7-trioxododecanoyl-CoA synthase.
4.4.1.-
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0016829 lyase activity
Biological Process
GO:0009058 biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0030639 polyketide biosynthetic process
GO:1901696 cannabinoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gw3, PDBe:6gw3, PDBj:6gw3
PDBsum6gw3
PubMed
UniProtB1Q2B6|OLIS_CANSA 3,5,7-trioxododecanoyl-CoA synthase (Gene Name=OLS)

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