Structure of PDB 6cut Chain B Binding Site BS01

Receptor Information
>6cut Chain B (length=385) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWFGEFGGQYVPETLVGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRP
TPLYYAKRLTEKIGGAKIYLKREDLVHGGAHKTNNAIGQAPLAKLMGKTR
LIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGAN
VIPVNSGSRTAKDAINEALRDWEATFEYTHYLIGSVVGPHPYPTIVRDFQ
SVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGV
EAGGKGLESGKHSASLNAGQVGVLHGMLSYFLQDEEGQIKPSHSIAPGLD
YPGVGPEHAYLKKIQRAEYVTVTDEEALKAFHELSRTEGIIPALESAHAV
AYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKAS
Ligand information
Ligand IDFEJ
InChIInChI=1S/C14H21N2O8P/c1-7(2)12(17)11(14(19)20)16-5-10-9(6-24-25(21,22)23)4-15-8(3)13(10)18/h4-5,7,11-12,17-18H,6H2,1-3H3,(H,19,20)(H2,21,22,23)/b16-5+/t11-,12-/m0/s1
InChIKeyVDGFQULJGQPRGZ-BGTSGQOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](O)[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 12.01OP(O)(=O)OCc1cnc(c(c1[C@H]=NC(C(C(C)C)O)C(O)=O)O)C
CACTVS 3.385CC(C)[C@H](O)[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(C(C)C)O)C(=O)O)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]([C@H](C(C)C)O)C(=O)O)O
FormulaC14 H21 N2 O8 P
Name(2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name);
(2S,3S)-isopropylserine
ChEMBL
DrugBank
ZINC
PDB chain6cut Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cut Engineered Biosynthesis of beta-Alkyl Tryptophan Analogues.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		H81 K82 T105 G106 A107 G108 Q109 H110 S185 G227 G229 S230 N231 G298 E345 S371
Binding residue
(residue number reindexed from 1)		H81 K82 T105 G106 A107 G108 Q109 H110 S185 G227 G229 S230 N231 G298 E345 S371
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.20: tryptophan synthase.
Gene Ontology
Molecular Function
GO:0004834 tryptophan synthase activity
GO:0016829 lyase activity
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0006568 tryptophan metabolic 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:6cut, PDBe:6cut, PDBj:6cut
PDBsum6cut
PubMed30215880
UniProtQ8U093|TRPB1_PYRFU Tryptophan synthase beta chain 1 (Gene Name=trpB1)

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