Structure of PDB 3mqh Chain B Binding Site BS01

Receptor Information
>3mqh Chain B (length=189) Species: 340100 (Bordetella petrii DSM 12804) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATIHPTAIVDEGARIGAHSRIWHWVHICGGAEIGEGCSLGQNVFVGNRVR
IGNRVKIQNNVSVYDNVFLEDDVFCGPSMVFTNVYNPRAAIERKSEYRDT
IVRQGATLGANCTVVCGATIGRYAFVGAGAVVNKDVPDFALVVGVPARQI
GWMSRHGEQLDLPLRGNAEATCPHTGERYILTDGVCRLA
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 chain3mqh Chain A Residue 192 [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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PDB3mqh Molecular structure of WlbB, a bacterial N-acetyltransferase involved in the biosynthesis of 2,3-diacetamido-2,3-dideoxy-D-mannuronic acid .
Resolution1.43 Å
Binding residue
(original residue number in PDB)		F75 G110 A111 G128 A129 V144 Q160
Binding residue
(residue number reindexed from 1)		F74 G109 A110 G127 A128 V143 Q159
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3mqh, PDBe:3mqh, PDBj:3mqh
PDBsum3mqh
PubMed20433200
UniProtA9IH93

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