Structure of PDB 6am8 Chain C Binding Site BS01

Receptor Information
>6am8 Chain C (length=387) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWFGEFGGQYVPETLVGPLKELEKAYKRFKDDEEFNRQLNYYLKTWAGRP
TPLYYAKRLTEKIGGAKVYLKREDLVHGGAHKTNNAIGQALLAKLMGKTR
LIAETGAGQHGVATAMAGALLGMKVDIYMGAEDVERQKMNVFRMKLLGAN
VIPVNSGSRTLKDAINEALRDWVATFEYTHYLIGSVVGPHPYPTIVRDFQ
SVIGREAKAQILEAEGQLPDVIVACVGGGSNAMGIFYPFVNDKKVKLVGV
EAGGKGLESGKHSASLNAGQVGVSHGMLSYFLQDEEGQIKPSHSIAPGLD
YPGVGPEHAYLKKIQRAEYVAVTDEEALKAFHELSRTEGIIPALESAHAV
AYAMKLAKEMSRDEIIIVNLSGRGDKDLDIVLKASGN
Ligand information
Ligand IDPLT
InChIInChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1
InChIKeyMFRRQHVPLFTBMS-NUYDQDRBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3c2ccccc2nc3)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccc3)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O
FormulaC19 H20 N3 O7 P
Name[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE
ChEMBL
DrugBank
ZINCZINC000038160238
PDB chain6am8 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6am8 Directed Evolution Mimics Allosteric Activation by Stepwise Tuning of the Conformational Ensemble.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		H81 K82 E104 T105 G106 A107 Q109 H110 L161 S185 V187 G227 G228 G229 S230 N231 G298 Y301 E345 S371 G372
Binding residue
(residue number reindexed from 1)		H81 K82 E104 T105 G106 A107 Q109 H110 L161 S185 V187 G227 G228 G229 S230 N231 G298 Y301 E345 S371 G372
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K82 E104 S371
Catalytic site (residue number reindexed from 1) K82 E104 S371
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6am8, PDBe:6am8, PDBj:6am8
PDBsum6am8
PubMed29712420
UniProtQ8U093|TRPB1_PYRFU Tryptophan synthase beta chain 1 (Gene Name=trpB1)

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