Structure of PDB 5hdp Chain B Binding Site BS01

Receptor Information
>5hdp Chain B (length=316) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAICRATTVEVTLGKGTGKMWGELCRPAGSSPDTVVTMVHGATYNHNYWD
FPYQPDKYSFRKMLNGAGYATFVVDRLGTGNSTVPPSSELNLTVEARQMH
EVVQGLRTGRIGGTGFGKVVLAGYALGSAVTSIEASTFHDVDAVLITALG
HYNNPAGTQAIIDNGLSPNDDPVLKDRHHYDDGYATTKPGSRKHVFYADR
PMDPGVLATDELTKDANVFTEAADPLVIDPAVSRAIDVPVMFALGDRDPL
MCGDGYEDCSSQAALRAQEAPFWTSAPSFDVILVEDAGHGLNLVPNTRVY
QDASRDWLDRVVGHGL
Ligand information
Ligand IDSTM
InChIInChI=1S/C25H22N4O7/c1-10-15(11-6-5-7-14(34-2)21(11)30)16(26)20(29-18(10)25(33)36-4)13-9-8-12-19(28-13)23(32)17(27)24(35-3)22(12)31/h5-9,30H,26-27H2,1-4H3
InChIKeyOQVKIMFXFHBJLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C(C3=O)OC)N)N)c4cccc(c4O)OC
ACDLabs 12.01O=C(c1nc(c(c(c1C)c2cccc(OC)c2O)N)c3nc4C(=O)C(N)=C(C(c4cc3)=O)OC)OC
CACTVS 3.385COC(=O)c1nc(c(N)c(c1C)c2cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)OC
FormulaC25 H22 N4 O7
Namemethyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000584905694
PDB chain5hdp Chain B Residue 401 [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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PDB5hdp Crystal Structure of StnA for the Biosynthesis of Antitumor Drug Streptonigrin Reveals a Unique Substrate Binding Mode
Resolution2.9 Å
Binding residue
(original residue number in PDB)		A102 Y104 A185 L186 N213 I221 A245 F256 N277 F279 A282 M311 H349
Binding residue
(residue number reindexed from 1)		A42 Y44 A125 L126 N153 I161 A185 F196 N217 F219 A222 M251 H289
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:5hdp, PDBe:5hdp, PDBj:5hdp
PDBsum5hdp
PubMed28074848
UniProtL7PIJ2

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