Structure of PDB 7c1s Chain A Binding Site BS01

Receptor Information
>7c1s Chain A (length=433) Species: 882378 (Mycetohabitans rhizoxinica HKI 454) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMDASVMSTTYALSAAQTEIWLAQQLYPDSPVYNIAQYTVIEGVIEPA
VFEAALRQVIDEADTLRLQFIDSDDGLRQRIGTPAWSMPVLDLTAQADPQ
AAAQAWMRADYQQPVNLTQGPLFCYALLKVAPAQWMWYQRYHVIMMDGYG
AYLIAQRVAYVYSALCEGTTPAECDFGSILQLLESDAQYQISAQRAQDEA
YWLKHCANWSEPATLASRSAPVLQQRLRQTTYLAIQALGDAPDARRLAQF
MTAAMAAYLYRFTGEQDVVLGLPVKVRFGADRHIPGMKSNTLPLRLTMRP
GMNLSSLMQQAAQEMQSGLRHQRYPSEALRRQLGMPSGQRLFGTTVNVMP
FDLDLSFGGYSATNHNLLNGPAEDLMLGVYWTPGSHQLRIDFDANPACYT
PEGLGAHQRRFIRFMQVLAADATQPIDSIDLLD
Ligand information
Ligand IDCO8
InChIInChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC29 H50 N7 O17 P3 S
NameOCTANOYL-COENZYME A
ChEMBL
DrugBankDB02910
ZINCZINC000096014975
PDB chain7c1s Chain A Residue 501 [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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PDB7c1s Engineering and elucidation of the lipoinitiation process in nonribosomal peptide biosynthesis.
Resolution2.586 Å
Binding residue
(original residue number in PDB)		I34 A35 Q36 G145 R243 P271 V272 K273 F276 Q314 R318 Q320 N345 V346 M347 N364 N367
Binding residue
(residue number reindexed from 1)		I37 A38 Q39 G148 R245 P273 V274 K275 F278 Q316 R320 Q322 N347 V348 M349 N366 N369
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.2.-
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:7c1s, PDBe:7c1s, PDBj:7c1s
PDBsum7c1s
PubMed33436600
UniProtE5ATN9

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