Structure of PDB 3ntl Chain B Binding Site BS01

Receptor Information
>3ntl Chain B (length=387) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGYQLEQVLIMSRANLRAPLANNGSVLEQSTPKQWPEWEVPGGQLTTKGG
VLEVYMGHYMREWLAQQGMVKTGECPAADSVYAYANSLQRTVATAQFFIT
GAFPGCDVPVHHQEKMGTMDPTFNPVITDNSPEFREKALKAMETERQKMQ
LTESYKLLEQMTNYADSPSCKEKKVCSLADAKDTFSADYEKEPGVSGPLK
VGNSLVDAFTLQYYEGFPADQVAWGEIKTDQQWRVLSKLKNGYQDSLFTS
TEVAQNVAKPLVKYIDKTLVTEQAKAPKITLLVGHDSNIASLLTALDFKP
YQLHDQQERTPIGGKIVFQRWHDKNANQELMKIEYVYQSSEQLRNASVLS
LQSPAQRVTLELKGCPVDANGFCPVDKFNAVMNNAAK
Ligand information
Ligand IDIHP
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain3ntl Chain B Residue 551 [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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PDB3ntl Crystal Structure of Glucose-1-phosphatase (AgpE) from Enterobacter cloacae
Resolution1.88 Å
Binding residue
(original residue number in PDB)		R15 L90 R92 M121 E194 N205 H287 D288 S289
Binding residue
(residue number reindexed from 1)		R13 L88 R90 M119 E192 N203 H285 D286 S287
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0050308 sugar-phosphatase activity
Biological Process
GO:0016311 dephosphorylation
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ntl, PDBe:3ntl, PDBj:3ntl
PDBsum3ntl
PubMed
UniProtQ6EV19

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