Structure of PDB 8w7d Chain B Binding Site BS01

Receptor Information
>8w7d Chain B (length=467) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CGIVGIAGVMPVNQSIYDALTVLQHRGQDAAGIITIDANNCFRLRKANGL
VSDVFEARHMQRLQGNMGIGHVRYPTSSASEAQPFYVNSPYGITLAHNGN
LTNAHELRKKLFEEKRRHINTTSDSEILLNIFASELDNFRHYPLEADNIF
AAIAATNRLIRGAYACVAMIIGHGMVAFRDPNGIRPLVLGKRDIDENRTE
YMVASESVALDTLGFDFLRDVAPGEAIYITEEGQLFTRQCADNPVSNPCL
FEYVYFARPDSFIDKISVYSARVNMGTKLGEKIAREWEDLDIDVVIPIPE
TSCDIALEIARILGKPYRQGFVKNRYVGRTFSVRRKLNANRAEFRDKNVL
LVDDSIVRGTTSEQIIEMAREAGAKKVYLASAAPEIRFPNVYGIDMPSAT
ELIAHGREVDEIRQIIGADGLIFQDLNDLIDAVRAENPDIQQFECSVFNG
VYVTKDVDQGYLDFLDT
Ligand information
Ligand ID7TG
InChIInChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1
InChIKeyCIISYBZFZSWZLX-KKMIJOEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H]([C@@H](N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O
CACTVS 3.385CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1
OpenEye OEToolkits 2.0.7CNC1CC23CCC(C(C2)C(C(N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O
CACTVS 3.385CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C@@H](O)[C@H]4C[C@@]2(CC[C@@H]4O[P](O)(O)=O)C1
FormulaC20 H31 N2 O6 P
Name[(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000040682498
PDB chain8w7d Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w7d Uncommon Arrangement of Self-resistance Allows Biosynthesis of de novo Purine Biosynthesis Inhibitor that Acts as an Immunosuppressor
Resolution2.81 Å
Binding residue
(original residue number in PDB)		F255 Y259 F260 D368 S369 V371 R372 G373 T374 T375 M410
Binding residue
(residue number reindexed from 1)		F251 Y255 F256 D354 S355 V357 R358 G359 T360 T361 M396
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.14: amidophosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004044 amidophosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0006541 glutamine metabolic process
GO:0009113 purine nucleobase biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8w7d, PDBe:8w7d, PDBj:8w7d
PDBsum8w7d
PubMed38051581
UniProtP0AG16|PUR1_ECOLI Amidophosphoribosyltransferase (Gene Name=purF)

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