Structure of PDB 3mqh Chain A Binding Site BS01

Receptor Information
>3mqh Chain A (length=191) Species: 340100 (Bordetella petrii DSM 12804) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMATIHPTAIVDEGARIGAHSRIWHWVHICGGAEIGEGCSLGQNVFVGNR
VRIGNRVKIQNNVSVYDNVFLEDDVFCGPSMVFTNVYNPRAAIERKSEYR
DTIVRQGATLGANCTVVCGATIGRYAFVGAGAVVNKDVPDFALVVGVPAR
QIGWMSRHGEQLDLPLRGNAEATCPHTGERYILTDGVCRLA
Ligand information
Ligand IDMJZ
InChIInChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1
InChIKeyRRAQYLXLCYIZBB-HHKCBAECSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(N)C3NC(=O)C)O)O
CACTVS 3.370CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)N
CACTVS 3.370CC(=O)N[CH]1[CH](N)[CH](O)[CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)N
FormulaC17 H26 N4 O17 P2
Name
ChEMBL
DrugBank
ZINCZINC000087496038
PDB chain3mqh Chain A Residue 191 [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)		W23 Q59 N60 F75
Binding residue
(residue number reindexed from 1)		W24 Q60 N61 F76
Annotation score1
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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