Structure of PDB 7pi1 Chain BBB Binding Site BS01

Receptor Information
>7pi1 Chain BBB (length=456) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIA
TVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGA
IGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLIT
HVNGQETADVKLSELEQMWLTELPAVETAGSFAAPFTEDGFSQAVEKIKQ
YIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQI
ICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAE
HVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGY
DAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHD
LQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALE
LSEEET
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain7pi1 Chain BBB Residue 501 [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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PDB7pi1 Crystal structure of Bacillus subtilis PabB, component 1.
Resolution1.729 Å
Binding residue
(original residue number in PDB)		L35 E36 S37 R42 Y43 P249 Y250 M251 Q413
Binding residue
(residue number reindexed from 1)		L33 E34 S35 R40 Y41 P238 Y239 M240 Q402
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.85: aminodeoxychorismate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016740 transferase activity
GO:0046820 4-amino-4-deoxychorismate synthase activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0009058 biosynthetic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pi1, PDBe:7pi1, PDBj:7pi1
PDBsum7pi1
PubMed
UniProtP28820|PABB_BACSU Aminodeoxychorismate synthase component 1 (Gene Name=pabB)

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