Structure of PDB 4jzr Chain A Binding Site BS01

Receptor Information
>4jzr Chain A (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDG
QLVSDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGR
TKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRI
FPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADE
RARA
Ligand information
Ligand ID4JR
InChIInChI=1S/C25H28N4O/c1-27-18-14-26-23(27)19-28-15-11-25(12-16-28)13-17-29(24(25)30)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,14,18H,11-13,15-17,19H2,1H3
InChIKeyQFZKAEGCEQQJEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc5nccn5C
CACTVS 3.370Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O
OpenEye OEToolkits 1.7.6Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5
FormulaC25 H28 N4 O
Name2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
ChEMBLCHEMBL2443213
DrugBank
ZINCZINC000095921419
PDB chain4jzr Chain A Residue 402 [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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PDB4jzr Novel complex crystal structure of prolyl hydroxylase domain-containing protein 2 (PHD2): 2,8-Diazaspiro[4.5]decan-1-ones as potent, orally bioavailable PHD2 inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y310 H313 D315 R322 H374 W389 F391 R396
Binding residue
(residue number reindexed from 1)		Y115 H118 D120 R127 H179 W194 F196 R201
Annotation score1
Binding affinityMOAD: ic50=15.8nM
PDBbind-CN: -logKd/Ki=7.80,IC50=15.8nM
BindingDB: IC50=16nM
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:4jzr, PDBe:4jzr, PDBj:4jzr
PDBsum4jzr
PubMed24055079
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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