Structure of PDB 5kp8 Chain A Binding Site BS01

Receptor Information
>5kp8 Chain A (length=410) Species: 489825 (Moorena producens 3L) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQVGIEALSVYGGAAQLELRKLAQARQLDISRFDNLMMKEKAVSLPYEDP
VSYAVNAAKPIIDRLSDADKQRIEMVITCSESGIDFGKSMSTYIQEYLGL
SRNCRMFELKQASYSGTAGLQMAINLILSQTFPGAKALVIATDISRFLVY
DWSFAEPSSGAGAVALLVSDTPHIFQIDVGCNGYYGYEVMDTCRPNPDSE
AGDADLSLLSYLDCCENAYRHYQNRVEGVDYRESFDYLSFHTPFGGMVKG
AHRNMMRRLKRAKPAEIEADFQRRVMPGLVYCQQVGNIMGATLFLSLAST
IDNGDFSTPRRIGMFSYGSGCCSEFYSGVVTPEGAAIAAQQGISAQLADR
YSLSMEEYEQLLYHSSAVAFGTRNVTLDYQLFPGVWKKIAGKGRLVLKAI
KEFHRKYEWV
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain5kp8 Chain B Residue 100 [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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PDB5kp8 Anatomy of the beta-branching enzyme of polyketide biosynthesis and its interaction with an acyl-ACP substrate.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R33 F163 S167 S216 P252 F253
Binding residue
(residue number reindexed from 1)		R32 F154 S158 S207 P243 F244
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.3.10: hydroxymethylglutaryl-CoA synthase.
Gene Ontology
Molecular Function
GO:0004421 hydroxymethylglutaryl-CoA synthase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006084 acetyl-CoA metabolic process
GO:0010142 farnesyl diphosphate biosynthetic process, mevalonate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kp8, PDBe:5kp8, PDBj:5kp8
PDBsum5kp8
PubMed27573844
UniProtF4Y432

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