Structure of PDB 3oui Chain A Binding Site BS03

Receptor Information
>3oui Chain A (length=190) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDG
QDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKA
MVACYPGNGTGYVRHVDNPRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQ
FADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFD
Ligand information
Ligand ID42Z
InChIInChI=1S/C10H7Cl2N3O3/c11-4-1-6-7(2-5(4)12)15-9(14-6)10(18)13-3-8(16)17/h1-2H,3H2,(H,13,18)(H,14,15)(H,16,17)
InChIKeyALMZPAHRESNZRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c2c(cc(c1Cl)Cl)nc([nH]2)C(=O)NCC(=O)O
CACTVS 3.370OC(=O)CNC(=O)c1[nH]c2cc(Cl)c(Cl)cc2n1
ACDLabs 12.01O=C(O)CNC(=O)c2nc1cc(Cl)c(Cl)cc1n2
FormulaC10 H7 Cl2 N3 O3
NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine
ChEMBLCHEMBL1230217
DrugBank
ZINCZINC000058626908
PDB chain3oui Chain A Residue 2 [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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PDB3oui Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N203 I280 C283 K286 S289 Y290
Binding residue
(residue number reindexed from 1)		N15 I82 C85 K88 S91 Y92
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.90,IC50=12.6uM
BindingDB: IC50=12589.25nM
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:3oui, PDBe:3oui, PDBj:3oui
PDBsum3oui
PubMed24900242
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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