Structure of PDB 1nt4 Chain B Binding Site BS01

Receptor Information
>1nt4 Chain B (length=391) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTVPEGYQLQQVLMMSRANLRAPLANNGSVLEQSTPNKWPEWDVPGGQLT
TKGGVLEVYMGHYMREWLAEQGMVKSGECPPPYTVYAYANSLQRTVATAQ
FFITGAFPGCDIPVHHQEKMGTMDPTFNPVITDDSAAFSEQAVAAMEKEL
SKLQLTDSYQLLEKIVNYKDSPACKEKQQCSLVDGKNTFSAKYQQEPGVS
GPLKVGNSLVDAFTLQYYEGFPMDQVAWGEIKSDQQWKVLSKLKNGYQDS
LFTSPEVARNVAKPLVSYIDKALVTDRTSAPKITVLVGHDSNIASLLTAL
DFKPYQLHDQNERTPIGGKIVFQRWHDSKANRDLMKIEYVYQSAEQLRNA
DALTLQAPAQRVTLELSGCPIDADGFCPMDKFDSVLNEAVK
Ligand information
Ligand IDXGP
InChIInChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyHXXFSFRBOHSIMQ-DVKNGEFBSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
ACDLabs 11.02O=P(O)(OC1OC(C(O)C(O)C1O)CO)O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O
OpenEye OEToolkits 1.7.0C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
CACTVS 3.352OC[C@H]1O[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
FormulaC6 H13 O9 P
Name1-O-phosphono-beta-D-glucopyranose;
1-O-phosphono-beta-D-glucose;
1-O-phosphono-D-glucose;
1-O-phosphono-glucose
ChEMBLCHEMBL67622
DrugBank
ZINCZINC000003953999
PDB chain1nt4 Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nt4 Functional insights revealed by the crystal structures of Escherichia coli glucose-1-phosphatase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R1017 R1021 R1094 E1196 H1289 D1290 S1291
Binding residue
(residue number reindexed from 1)		R17 R21 R94 E196 H289 D290 S291
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.10: glucose-1-phosphatase.
Gene Ontology
Molecular Function
GO:0008877 glucose-1-phosphatase activity
GO:0016158 3-phytase activity
GO:0016787 hydrolase activity
GO:0050308 sugar-phosphatase activity
Biological Process
GO:0006007 glucose catabolic process
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nt4, PDBe:1nt4, PDBj:1nt4
PDBsum1nt4
PubMed12782623
UniProtP19926|AGP_ECOLI Glucose-1-phosphatase (Gene Name=agp)

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