Structure of PDB 1n5q Chain B Binding Site BS01

Receptor Information
>1n5q Chain B (length=112) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEVNDPRVGFVAVVTFPVDGPATQHKLVELATGGVQEWIREVPGFLSATY
HASTDGTAVVNYAQWESEQAYRVNFGADPRSAELREALSSLPGLMGPPKA
VFMTPRGAILPS
Ligand information
Ligand IDTNC
InChIInChI=1S/C21H20N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-6,10,16,24-27H,7H2,1-2H3,(H2,22,29)/t10-,16+/m1/s1
InChIKeyCSMTWDGQMUIMDU-HWPZZCPQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C1C2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)O
CACTVS 3.341CN(C)[CH]1[CH]2Cc3cc4cccc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O
ACDLabs 10.04O=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2CC3C(N(C)C)C4=O
OpenEye OEToolkits 1.5.0CN(C)[C@H]1[C@@H]2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)O
CACTVS 3.341CN(C)[C@H]1[C@@H]2Cc3cc4cccc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O
FormulaC21 H20 N2 O6
Name4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE;
DEHYDRATED SANCYCLINE
ChEMBL
DrugBank
ZINCZINC000103558279
PDB chain1n5q Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n5q The structure of ActVA-Orf6, a novel type of monooxygenase involved in actinorhodin biosynthesis
Resolution1.74 Å
Binding residue
(original residue number in PDB)		V15 F17 N62 A64 Y72 R86 L89 S90 P99
Binding residue
(residue number reindexed from 1)		V14 F16 N61 A63 Y71 R85 L88 S89 P98
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links