Structure of PDB 8sms Chain B Binding Site BS01

Receptor Information
>8sms Chain B (length=405) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVW
GNVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRV
GLIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATP
FKIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMAC
EFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALAR
GAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHG
TSTPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLM
LEHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATL
VMRKL
Ligand information
Ligand IDG7U
InChIInChI=1S/C23H44N3O10P/c1-4-5-6-7-8-9-10-17(27)15-18(28)21(31)26-14-13-24-19(29)11-12-25-22(32)20(30)23(2,3)16-36-37(33,34)35/h18,20,28,30H,4-16H2,1-3H3,(H,24,29)(H,25,32)(H,26,31)(H2,33,34,35)/t18-,20+/m1/s1
InChIKeyBTRNTPSBBUMIHA-QUCCMNQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.385CCCCCCCCC(=O)C[C@@H](O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.385CCCCCCCCC(=O)C[CH](O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(O)CC(=O)CCCCCCCC
FormulaC23 H44 N3 O10 P
NameN~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain8sms Chain C Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sms Masked cerulenin enables a dual-site selective protein crosslink
Resolution1.93 Å
Binding residue
(original residue number in PDB)		G106 A162 C163 M197 F201 V270 H298 T302 G305 H333 F390 G391 F392
Binding residue
(residue number reindexed from 1)		G107 A163 C164 M198 F202 V271 H299 T303 G306 H334 F391 G392 F393
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0044281 small molecule metabolic process
GO:1903966 monounsaturated fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8sms, PDBe:8sms, PDBj:8sms
PDBsum8sms
PubMed37829009
UniProtP0A953|FABB_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 1 (Gene Name=fabB)

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