Structure of PDB 3ouh Chain A Binding Site BS02

Receptor Information
>3ouh Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTD
GQLVSQSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYK
INGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGG
ILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYF
DADERARAKVKY
Ligand information
Ligand ID014
InChIInChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19)
InChIKeyVOINEICHGDKMIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
OpenEye OEToolkits 1.7.0c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
CACTVS 3.370OC(=O)c1cnn(c1)c2[nH]c3cc(F)c(Cl)cc3n2
FormulaC11 H6 Cl F N4 O2
Name1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
ChEMBLCHEMBL1229508
DrugBank
ZINCZINC000058617276
PDB chain3ouh Chain A Residue 417 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ouh Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		M299 Y310 H313 D315 Y329 L343 H374 V376 R383 W389
Binding residue
(residue number reindexed from 1)		M108 Y119 H122 D124 Y138 L152 H183 V185 R192 W198
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=79nM
BindingDB: IC50=79.43nM
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

View graph for
Molecular Function
External links
PDB RCSB:3ouh, PDBe:3ouh, PDBj:3ouh
PDBsum3ouh
PubMed24900242
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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