Structure of PDB 7m7f Chain A Binding Site BS01

Receptor Information
>7m7f Chain A (length=1390) Species: 1836 (Saccharopolyspora erythraea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASTDSEKVAEYLRRATLDLRAARQRIRELEGEPVAVVAMACRLPGGVST
PEEFWELLSEGRDAVAGLPTDRGWDLDSLFHPDPTRSGTAHQRGGGFLTE
ATAFDPAFFGMSPREALAVDPQQRLMLELSWEVLERAGIPPTSLQASPTG
VFVGLIPQEYGPRLAEGGEGVEGYLMTGTTTSVASGRIAYTLGLEGPAIS
VDTACSSSLVAVHLACQSLRRGESSLAMAGGVTVMPTPGMLVDFSRMNSL
APDGRCKAFSAGANGFGMAEGAGMLLLERLSDARRNGHPVLAVLRGTAVN
SDGASNGLSAPNGRAQVRVIQQALAESGLGPADIDAVEAHGTGTRLGDPI
EARALFEAYGRDREQPLHLGSVKSNLGHTQAAAGVAGVIKMVLAMRAGTL
PRTLHASERSKEIDWSSGAISLLDEPEPWPAGARPRRAGVSSFGISGTNA
HAIIEEAPQVVEGERVEAGDVVAPWVLSASSAEGLRAQAARLAAHLREHP
GQDPRDIAYSLATGRAALPHRAAFAPVDESAALRVLDGLATGNADGAAVG
TSRAQQRAVFVFPGQGWQWAGMAVDLLDTSPVFAAALRECADALEPHLDF
EVIPFLRAEAARREQDAALSTERVDVVQPVMFAVMVSLASMWRAHGVEPA
AVIGHSQGEIAAACVAGALSLDDAARVVALRSRVIATMPGNKGMASIAAP
AGEVRARIGDRVEIAAVNGPRSVVVAGDSDELDRLVASCTTECIRAKRLA
VDYASHSSHVETIRDALHAELGEDFHPLPGFVPFFSTVTGRWTQPDELDA
GYWYRNLRRTVRFADAVRALAEQGYRTFLEVSAHPILTAAIEEIGDGSGA
DLSAIHSLRRGDGSLADFGEALSRAFAAGVAVDWESVHLGTGARRVPLPT
YPFQRERVWLEPKPVARRSTEVDEVSALRYRIEWRPTGAGEPARLDGTWL
VAKYAGTADETSTAAREALESAGARVRELVVDARCGRDELAERLRSVGEV
AGVLSLLAVDEAEPEEAPLALASLADTLSLVQAMVSAELGCPLWTVTESA
VATGPFERVRNAAHGALWGVGRVIALENPAVWGGLVDVPAGSVAELARHL
AAVVSGGAGEDQLALRADGVYGRRWVRAAAPATDDEWKPTGTVLVTGGTG
GVGGQIARWLARRGAPHLLLVSRSGPDADGAGELVAELEALGARTTVAAC
DVTDRESVRELLGGIGDDVPLSAVFHAAATLDDGTVDTLTGERIERASRA
KVLGARNLHELTRELDLTAFVLFSSFASAFGAPGLGGYAPGNAYLDGLAQ
QRRSDGLPATAVAWGTWAGSGMAEGPVADRFRRHGVIEMPPETACRALQN
ALDRAEVCPIVIDVRWDRFLLAYTAQRPTRLFDEIDDARR
Ligand information
Ligand IDPN7
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-/m1/s1
InChIKeyJDMUPRLRUUMCTL-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(C(C)(COP(O)(O)=O)C)C(=O)NCCC(NCCS)=O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O
FormulaC11 H23 N2 O7 P S
NameN~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain7m7f Chain B Residue 1801 [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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PDB7m7f Mapping the catalytic conformations of an assembly-line polyketide synthase module.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		C205 S249 S309 P311 H340 T342 L346 G444 I445
Binding residue
(residue number reindexed from 1)		C205 S249 S309 P311 H340 T342 L346 G444 I445
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.94: 6-deoxyerythronolide-B synthase.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7m7f, PDBe:7m7f, PDBj:7m7f
PDBsum7m7f
PubMed34735239
UniProtQ03131|ERYA1_SACER 6-deoxyerythronolide-B synthase EryA1, modules 1 and 2 (Gene Name=eryA);
Q03133|ERYA3_SACER 6-deoxyerythronolide-B synthase EryA3, modules 5 and 6 (Gene Name=eryA)

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