Structure of PDB 6k3c Chain B Binding Site BS01

Receptor Information
>6k3c Chain B (length=351) Species: 611307 (Chromobacterium sp. USM2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGKNLVVTPGEVVFRNELIELIQYTPTTEKVHEKPLLFVPPCINKYYLMD
LQPDNSMVRHFVGQGYRVFLVSWRSAVPEMKNFTWETYIEKGVFAAAEAV
QKITKQPTMNALGFCVGGVILTTALCVAQAKGLKYFDSATFMTSLIDHAE
PGEISFFIDEALVASREAKMEIGRTFASLRANDLVWNYVVNNYLLGKTPA
PFDLLYWNNDAVDLPLPMHTFMLRQFYINNALITPGAITLCGVPIDISKI
DIPVYMFAARENHIVLWSSAYSGLKYLSGTPSRRFVLGASGHKRNYWTNE
QLPVNPEEWLEGAQSHPGSWWKDWDAWLAPQSGKQVPAPKMLGSKEFPPL
Q
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 chain6k3c 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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PDB6k3c Asymmetric Open-Closed Dimer Mechanism of Polyhydroxyalkanoate Synthase PhaC.
Resolution3.074 Å
Binding residue
(original residue number in PDB)		I177 M225 C291 L380 G381 N447
Binding residue
(residue number reindexed from 1)		I1 M49 C115 L195 G196 N262
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042619 poly-hydroxybutyrate biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:6k3c, PDBe:6k3c, PDBj:6k3c
PDBsum6k3c
PubMed32388399
UniProtE1APK1

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