Structure of PDB 1krv Chain B Binding Site BS02

Receptor Information
>1krv Chain B (length=201) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMPMTERIRAGKLFTDMCEGLPEKRLRGKTLMYEFNHSHPSEVEKRESLI
KEMFATVGENAWVEPPVYFSYGSNIHIGRNFYANFNLTIVDDYTVTIGDN
VLIAPNVTLSVTGHPVHHELRKNGEMYSFPITIGNNVWIGSHVVINPGVT
IGDNSVIGAGSIVTKDIPPNVVAAGVPCRVIREINDRDKHYYFKDYKVES
S
Ligand information
Ligand ID147
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyIFBHRQDFSNCLOZ-YBXAARCKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
FormulaC12 H15 N O8
Name4-nitrophenyl beta-D-galactopyranoside;
1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
4-nitrophenyl beta-D-galactoside;
4-nitrophenyl D-galactoside;
4-nitrophenyl galactoside
ChEMBLCHEMBL157265
DrugBankDB02632
ZINCZINC000003956718
PDB chain1krv Chain B Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1krv Structure of the lac operon galactoside acetyltransferase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D17 R26 S71 V91 D93 G125 M127
Binding residue
(residue number reindexed from 1)		D16 R25 S70 V90 D92 G124 M126
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.18: galactoside O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008870 galactoside O-acetyltransferase activity
GO:0016407 acetyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042802 identical protein binding
Biological Process
GO:0005989 lactose biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1krv, PDBe:1krv, PDBj:1krv
PDBsum1krv
PubMed11937062
UniProtP07464|THGA_ECOLI Galactoside O-acetyltransferase (Gene Name=lacA)

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