Structure of PDB 5lbb Chain A Binding Site BS02

Receptor Information
>5lbb Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGQTLPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTG
KFTDGQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHC
NGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKD
WDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATR
YAITVWYFDADETARAKVKYLTGGVRVEL
Ligand information
Ligand IDUN9
InChIInChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKeyOUQVKRKGTAUJQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
ACDLabs 10.04O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
FormulaC12 H9 Cl N2 O4
NameN-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
ChEMBLCHEMBL426560
DrugBankDB08687
ZINCZINC000000007670
PDB chain5lbb Chain A Residue 502 [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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PDB5lbb Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D254 M299 Y303 Y310 H313 Y329 H374 V376 R383
Binding residue
(residue number reindexed from 1)		D71 M116 Y120 Y127 H130 Y146 H191 V193 R200
Annotation score1
Binding affinityBindingDB: IC50=300nM,EC50=79000nM,Kd=80nM
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:5lbb, PDBe:5lbb, PDBj:5lbb
PDBsum5lbb
PubMed27561929
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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