Structure of PDB 3mqh Chain F Binding Site BS01

Receptor Information
>3mqh Chain F (length=190) Species: 340100 (Bordetella petrii DSM 12804) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATIHPTAIVDEGARIGAHSRIWHWVHICGGAEIGEGCSLGQNVFVGNRV
RIGNRVKIQNNVSVYDNVFLEDDVFCGPSMVFTNVYNPRAAIERKSEYRD
TIVRQGATLGANCTVVCGATIGRYAFVGAGAVVNKDVPDFALVVGVPARQ
IGWMSRHGEQLDLPLRGNAEATCPHTGERYILTDGVCRLA
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 D 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)		H27 F45 Y65 N84 V85 K95 Y98
Binding residue
(residue number reindexed from 1)		H27 F45 Y65 N84 V85 K95 Y98
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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