Structure of PDB 9bow Chain B Binding Site BS02

Receptor Information

>9bow Chain B (length=402) Species: 300852 (Thermus thermophilus HB8)

KRDEALFELIALEEKRQREGLELIASENFVSKQVREAVGSVLTNKYAEGY
PGARYYGGCEVIDRVESLAIERAKALFGAAWANVQPHSGSQANMAVYMAL
MEPGDTLMGMDLAAGGHLTHGSRVNFSGKLYKVVSYGVRPDTELIDLEEV
RRLALEHRPKVIVAGASAYPRFWDFKAFREIADEVGAYLVVDMAHFAGLV
AAGLHPNPLPYAHVVTSTTHKTLRGPRGGLILSNDPELGKRIDKLIFPGI
QGGPLEHVIAGKAVAFFEALQPEFKEYSRLVVENAKRLAEELARRGYRIV
TGGTDNHLFLVDLRPKGLTGKEAEERLDAVGITVNKNAIPFDPKPPRVTS
GIRIGTPAITTRGFTPEEMPLVAELIDRALLEGPSEALREEVRRLALAHP
MP

Ligand information

• Ligand ID: KOU
• InChI: InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1
• InChIKey: ZTQZHYMXYBDMIL-BIMOUXMDSA-N
• SMILES:
  CACTVS 3.370: Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO)C(O)=O)c1O
  OpenEye OEToolkits 1.7.0: Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)C(=O)O)O
  OpenEye OEToolkits 1.7.0: Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)C(=O)O)O
  CACTVS 3.370: Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO)C(O)=O)c1O
  ACDLabs 12.01: O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO
• Formula: C11 H15 N2 O8 P
• Name: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
• ZINC: ZINC000058650511
• PDB chain: 9bow Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9bow Universality of critical active site glutamate as an acid-base catalyst in serine hydroxymethyltransferase function.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S31 S93 G94 S95 H122 A171 S172 D197 A199 H200 H225 K226 R358
• Binding residue (residue number reindexed from 1): S26 S88 G89 S90 H117 A166 S167 D192 A194 H195 H220 K221 R353
• Annotation score: 1

External links

• PDB: RCSB:9bow, PDBe:9bow, PDBj:9bow
• PDBsum: 9bow
• PubMed: 39148791
• UniProt: Q5SI56|GLYA_THET8 Serine hydroxymethyltransferase (Gene Name=glyA)