Structure of PDB 5b55 Chain B Binding Site BS02

Receptor Information
>5b55 Chain B (length=333) Species: 190304 (Fusobacterium nucleatum subsp. nucleatum ATCC 25586) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKKMKYLENLVGKTPMLELIFDYKGEERRIFVKNESYNLTGSIKDRMAFY
TLKKAYEKNEIKKGAPIVEATSGNTGIAFSAMGAILGHPVIIYMPDWMSE
ERKSLIRSFGAKIILVSRKEGGFLGSIEKTKEFAKNNPDTYLPSQFSNLY
NSEAHYYGIGLEIVNEMKSLNLNIDGFVAGVGTGGTVMGIGKRIKENFSN
AKICPLEPLNSPTLSTGYKVAKHRIEGISNEFIPDLVKLDKLDNVVSVDD
GDAIVMAQKLAKCGLGVGISSGANFIGALMLQNKLGKDSVIVTVFPDDNK
KYLSTDLMREEKVKEDFLSKDITLKEIKNVLRV
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 chain5b55 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5b55 Structural insights into the catalytic mechanism of cysteine (hydroxyl) lyase from the hydrogen sulfide-producing oral pathogen,Fusobacterium nucleatum.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		K46 T73 S74 N76 T77 Q147 G182 V183 G184 T185 G186 T188 G229 I230 S272 P298 D299
Binding residue
(residue number reindexed from 1)		K44 T71 S72 N74 T75 Q145 G180 V181 G182 T183 G184 T186 G227 I228 S270 P296 D297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K46 S272
Catalytic site (residue number reindexed from 1) K44 S270
Enzyme Commision number 2.5.1.47: cysteine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
GO:0016740 transferase activity
GO:0080146 L-cysteine desulfhydrase activity
Biological Process
GO:0006534 cysteine metabolic process
GO:0006535 cysteine biosynthetic process from serine
GO:0009069 serine family amino acid metabolic process
GO:0044272 sulfur compound 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:5b55, PDBe:5b55, PDBj:5b55
PDBsum5b55
PubMed29343611
UniProtQ8REP3

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