Structure of PDB 5nzq Chain B Binding Site BS01

Receptor Information
>5nzq Chain B (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLG
ILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPL
CDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRAL
QSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSR
Ligand information
Ligand ID5AO
InChIInChI=1S/C9H8N2O/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2
InChIKeyAIELNJDAOGTASK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1cccc(c1)c2ocnc2
ACDLabs 12.01n1cc(oc1)c2cc(ccc2)N
OpenEye OEToolkits 1.7.0c1cc(cc(c1)N)c2cnco2
FormulaC9 H8 N2 O
Name3-(1,3-oxazol-5-yl)aniline
ChEMBLCHEMBL3262562
DrugBank
ZINCZINC000000106648
PDB chain5nzq Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nzq Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y174 P176 T207 P208 L216
Binding residue
(residue number reindexed from 1)		Y75 P77 T108 P109 L117
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.03,Kd=9.3mM
BindingDB: Kd=9300000nM
Enzymatic activity
Catalytic site (original residue number in PDB) N102 R236 D260 E265 H283
Catalytic site (residue number reindexed from 1) N3 R137 D161 E166 H184
Enzyme Commision number 1.1.1.37: malate dehydrogenase.
1.1.1.399: 2-oxoglutarate reductase.
1.1.1.95: phosphoglycerate dehydrogenase.
Gene Ontology
Molecular Function
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding

View graph for
Molecular Function
External links
PDB RCSB:5nzq, PDBe:5nzq, PDBj:5nzq
PDBsum5nzq
PubMed29568346
UniProtO43175|SERA_HUMAN D-3-phosphoglycerate dehydrogenase (Gene Name=PHGDH)

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