Structure of PDB 3oui Chain A Binding Site BS02

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 393 [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)		R252 M299 Y310 H313 D315 Y329 H374 V376 R383 W389
Binding residue
(residue number reindexed from 1)		R54 M101 Y112 H115 D117 Y127 H172 V174 R181 W187
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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