Structure of PDB 2qo3 Chain B Binding Site BS01

Receptor Information
>2qo3 Chain B (length=873) Species: 1836 (Saccharopolyspora erythraea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESDPIAIVSMACRLPGGVNTPQRLWELLREGGETLSGFPTDRGWDLARLH
HPDPDNPGTSYVDKGGFLDDAAGFDAEFFGVSPREAAAMDPQQRLLLETS
WELVENAGIDPHSLRGTATGVFLGVAKFGYGEDTADVEGYSVTGVAPAVA
SGRISYTMGLEGPSISVDTACSSSLVALHLAVESLRKGESSMAVVGGAAV
MATPGVFVDFSRQRALAADGRSKAFGAGADGFGFSEGVTLVLLERLSEAR
RNGHEVLAVVRGSALNQDGASNGLSAPSGPAQRRVIRQALESCGLEPGDV
DAVEAHGTGTALGDPIEANALLDTYGRDRDADRPLWLGSVKSNIGHTQAA
AGVTGLLKVVLALRNGELPATLHVEEPTPHVDWSSGGVALLAGNQPWRRG
ERTRRAAVSAFGISGTNAHVIVEEAPERTTAHDGRPVPLVVSARSTAALR
AQAAQIAELLERPDADLAGVGLGLATTRARHEHRAAVVASTREEAVRGLR
EIAAGAATADAVVEGVTEVDGRNVVFLFPGQGSQWAGMGAELLSSSPVFA
GKIRACDESMAPMQDWKVSDVLRQAPGAPGLDRVDVVQPVLFAVMVSLAE
LWRSYGVEPAAVVGHSQGEIAAAHVAGALTLEDAAKLVVGRSRLMRSLSG
EGGMAAVALGEAAVRERLRPWQDRLSVAAVNGPRSVVVSGEPGALRAFSE
DCAAEGIRVRDIDVDYASHSPQIERVREELLETTGDIAPRPARVTFHSTV
ESRSMDGTELDARYWYRNLRETVRFADAVTRLAESGYDAFIEVSPHPVVV
QAVEEAVEEADGAEDAVVVGSLHRDGGDLSAFLRSMATAHVSGVDIRWDV
ALPGAAPFALPTYPFQRKRYWLQ
Ligand information
Ligand IDCER
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m0/s1
InChIKeyQEPYZBPOTYDXNA-FECJWDPASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC=CCC=CCCC(=O)[CH](O)CC(N)=O
CACTVS 3.341C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O
OpenEye OEToolkits 1.5.0C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O
OpenEye OEToolkits 1.5.0CC=CCC=CCCC(=O)C(CC(=O)N)O
ACDLabs 10.04O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C
FormulaC12 H19 N O3
Name(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
CERULENIN
ChEMBL
DrugBank
ZINCZINC000003872002
PDB chain2qo3 Chain B Residue 960 [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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PDB2qo3 Structural and mechanistic analysis of protein interactions in module 3 of the 6-deoxyerythronolide B synthase
Resolution2.59 Å
Binding residue
(original residue number in PDB)		C202 F263 H337 H377 I444
Binding residue
(residue number reindexed from 1)		C171 F232 H306 H346 I413
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C202 H337 E348 K372 H377 F442 I444 Q566 S651 Q652 R676 H754 N803
Catalytic site (residue number reindexed from 1) C171 H306 E317 K341 H346 F411 I413 Q531 S616 Q617 R641 H719 N768
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
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qo3, PDBe:2qo3, PDBj:2qo3
PDBsum2qo3
PubMed17719492
UniProtQ03132|ERYA2_SACER 6-deoxyerythronolide-B synthase EryA2, modules 3 and 4 (Gene Name=eryA)

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