Structure of PDB 4q38 Chain A Binding Site BS01

Receptor Information
>4q38 Chain A (length=323) Species: 1867 (Actinoplanes teichomyceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPETVRIALGLEERTAAWLTELDELGPPAEPVRLPRGEEARDLLRRLEV
PELDAEEIVAAAPDPDRDPALWWLLERTHHAIVRHMGDHRAKPRGGPPLP
YEGGAAARYFHVYVFLATVPAVRRFHAERGIPDEVGWETLTQLGELVAIH
RRKYGQGGMNMQWWTTYHLRGILYRLGRLQFSLATGKDGTPHLGLHVPEW
GGPLLPKAYDESLHRARPFFDRHFPEHGARVAWGSSWMLDPQLEEYLTED
SNIIQLARFWTLTDSAPEPGNADGDSSILEFVFRYNGQPLDELPQRSSLE
RAVIAHLKAGRHWHMRTGFVKLP
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain4q38 Chain A Residue 403 [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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PDB4q38 Multiple complexes of long aliphatic N-acyltransferases lead to synthesis of 2,6-diacylated/2-acyl-substituted glycopeptide antibiotics, effectively killing vancomycin-resistant enterococcus
Resolution1.99 Å
Binding residue
(original residue number in PDB)		V197 E199 P203 L204 S236 W237 M238 S251 N252 I253 F281 S297 S298 L299
Binding residue
(residue number reindexed from 1)		V197 E199 P203 L204 S236 W237 M238 S251 N252 I253 F281 S297 S298 L299
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4q38, PDBe:4q38, PDBj:4q38
PDBsum4q38
PubMed25095906
UniProtQ70AY4

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