Structure of PDB 8ty0 Chain D Binding Site BS01

Receptor Information
>8ty0 Chain D (length=125) Species: 1895 (Streptomyces avidinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYD
SAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLT
EGTTEANAWHSTLVGHDTFTKVKPS
Ligand information
Ligand IDSIK
InChIInChI=1S/C48H56N12O12S4.Fe/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44;/h9-18,35-40,43-44H,1-8,19-24H2,(H,49,63)(H,50,64)(H,55,61)(H,56,62)(H2,57,59,65)(H2,58,60,66)(H,67,68,69)(H,70,71,72);/q-4;+4/b25-17-,26-18-,27-17-,28-18-,31-29-,32-29-,33-30-,34-30-;/t35-,36-,37-,38-,39-,40-,43-,44-;/m0./s1
InChIKeySHOKMELSWGAVRS-NASSDBTJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2n3c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(N45)N8C(=C7)C=CC8=C2CNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCC9C1C(CS9)NC(=O)N1)CNC(=O)C(CS(=O)(=O)O)NC(=O)CCCCC1C2C(CS1)NC(=O)N2
CACTVS 3.385O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]([N]45)[N]8C(=Cc9nc3cc9)C=CC8=C7CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]%10SC[CH]%11NC(=O)N[CH]%10%11
CACTVS 3.385O[S](=O)(=O)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCC3=C4C=CC5=Cc6ccc7n6[Fe]([N@@]45)[N@@]8C(=Cc9nc3cc9)C=CC8=C7CNC(=O)[C@H](C[S](O)(=O)=O)NC(=O)CCCC[C@@H]%10SC[C@@H]%11NC(=O)N[C@H]%10%11
OpenEye OEToolkits 2.0.7c1cc2n3c1C=C4C=CC5=C(C6=CC=C7[N]6=[Fe]3(N45)N8C(=C7)C=CC8=C2CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)CNC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
FormulaC48 H56 Fe N12 O12 S4
NameBis-biotinylated Iron-porphyrin
ChEMBL
DrugBank
ZINC
PDB chain8ty0 Chain D Residue 201 [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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PDB8ty0 An Artificial Peroxidase based on the Biotin-Streptavidin Technology that Rivals Natural Peroxidases
Resolution1.54 Å
Binding residue
(original residue number in PDB)		S27 Y43 S45 V47 N49 W79 A86 S88 T90 W92 W108 W120 H121 L124 D128
Binding residue
(residue number reindexed from 1)		S16 Y32 S34 V36 N38 W68 A75 S77 T79 W81 W97 W109 H110 L113 D117
Annotation score1
External links
PDB RCSB:8ty0, PDBe:8ty0, PDBj:8ty0
PDBsum8ty0
PubMed
UniProtP22629|SAV_STRAV Streptavidin

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