Structure of PDB 4mfk Chain A Binding Site BS01

Receptor Information
>4mfk 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
RRKYGQGGMNMQWWTTYHLRGILYRLGRLQFSLATGKDGTPHLGLAVPEW
GGPLLPKAYDESLHRARPFFDRHFPEHGARVAWGSSWMLDPQLEEYLTED
SNIIQLARFWTLTDSAPEPGNADGDSSILEFVFRYNGQPLDELPQRSSLE
RAVIAHLKAGRHWHMRTGFVKLP
Ligand information
Ligand IDMFK
InChIInChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
InChIKeyCNKJPHSEFDPYDB-HSJNEKGZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCC(=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 3.385CCCCCCCCCC(=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
ACDLabs 12.01O=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)CCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCC(=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
FormulaC31 H54 N7 O17 P3 S
Namedecanoyl-CoA
ChEMBL
DrugBank
ZINCZINC000096014554
PDB chain4mfk Chain A Residue 401 [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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PDB4mfk Multiple complexes of long aliphatic N-acyltransferases lead to synthesis of 2,6-diacylated/2-acyl-substituted glycopeptide antibiotics, effectively killing vancomycin-resistant enterococcus
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L195 A196 V197 P203 S236 W237 M238 S251 N252 I253 W260 F281 S297 S298 L299 E300
Binding residue
(residue number reindexed from 1)		L195 A196 V197 P203 S236 W237 M238 S251 N252 I253 W260 F281 S297 S298 L299 E300
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:4mfk, PDBe:4mfk, PDBj:4mfk
PDBsum4mfk
PubMed25095906
UniProtQ70AY4

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