Structure of PDB 4bqy Chain A Binding Site BS02

Receptor Information

>4bqy Chain A (length=221) Species: 9606 (Homo sapiens)

LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTD
GQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKL
GSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAK
VSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAIT
VWYFDADERARAKVKYLVRVE

Ligand information

• Ligand ID: FNT
• InChI: InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/p-1/t6-/m0/s1
• InChIKey: QJWFWOUODUTVCE-LURJTMIESA-M
• SMILES:
  CACTVS 3.370: C[CH](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
  OpenEye OEToolkits 1.7.6: CC(C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O
  CACTVS 3.370: C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
  OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O
  ACDLabs 12.01: [O-]C(=O)C(NC(=O)c1nc(Cl)c2c(c1O)cccc2)C
• Formula: C13 H11 Cl N2 O4
• Name: (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid
• PDB chain: 4bqy Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bqy Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
• Resolution: 1.53 Å
• Binding residue (original residue number in PDB): D254 M299 Y303 Y310 H313 I327 Y329 L343 H374 V376 R383
• Binding residue (residue number reindexed from 1): D67 M112 Y116 Y123 H126 I140 Y142 L156 H187 V189 R196
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM
  BindingDB: IC50=512nM

Enzymatic activity

• Enzyme Commision number: 1.14.11.29: hypoxia-inducible factor-proline dioxygenase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0031418 L-ascorbic acid binding

External links

• PDB: RCSB:4bqy, PDBe:4bqy, PDBj:4bqy
• PDBsum: 4bqy
• PubMed: 23683440
• UniProt: Q9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)