Structure of PDB 5kp8 Chain A Binding Site BS02

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 ID6VG
InChIInChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
InChIKeyAJFWMDFTVVFMHY-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.5CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
FormulaC13 H25 N2 O8 P S
Name~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate
ChEMBL
DrugBank
ZINCZINC000004096183
PDB chain5kp8 Chain B Residue 101 [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 E82 S114 F163 S167 H250 P252 F253 N296 S328
Binding residue
(residue number reindexed from 1)		R32 E81 S113 F154 S158 H241 P243 F244 N287 S319
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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