Structure of PDB 5dbh Chain X Binding Site BS01

Receptor Information
>5dbh Chain X (length=312) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIYADNSYSIGNTPLVRLKHFGHNGNVVVKIEGRNPSYSVKCRIGANMVW
QAEKDGTLTKGKEIVDATSGNTGIALAYVAAARGYKITLTMPETMSLERK
RLLCGLGVNLVLTEGAKGMKGAIAKAEEIVASDPSRYVMLKQFENPANPQ
IHRETTGPEIWKDTDGKVDVVVAGVGTGGSITGISRAIKLDFGKQITSVA
VEPVESPVISQTLAGEEVKPGPHKIQGIGAGFIPKNLDLSIIDRVETVDS
DTALATARRLMAEEGILAGISSGAAVAAADRLAKLPEFADKLIVVILPSA
SERYLSTALFEG
Ligand information
Ligand ID0JO
InChIInChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
InChIKeyBHIGINKEEFZJGX-YIXHJXPBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O
FormulaC11 H13 N2 O7 P
Name2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000098207815
PDB chain5dbh Chain X Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dbh Crystal structure of O-acetylserine sulfhydrylase from haemophilus influenzae in complex with reaction intermediate alpha-aminoacrylate
Resolution1.98 Å
Binding residue
(original residue number in PDB)		K42 T69 S70 N72 T73 Q143 G177 T178 G179 S181 G228 S272 P299
Binding residue
(residue number reindexed from 1)		K41 T68 S69 N71 T72 Q142 G176 T177 G178 S180 G227 S271 P298
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.47: cysteine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0080146 L-cysteine desulfhydrase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0019344 cysteine biosynthetic 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:5dbh, PDBe:5dbh, PDBj:5dbh
PDBsum5dbh
PubMed
UniProtP45040|CYSK_HAEIN Cysteine synthase (Gene Name=cysK)

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