Structure of PDB 5npl Chain A Binding Site BS01

Receptor Information
>5npl Chain A (length=181) Species: 267872 (Microcystis aeruginosa PCC 7806) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMVLQAQEIMTQNVVTIRGSATVADAVKLMKEKKLRGLIVEPRHEQDPYG
IVTETDIVYKVAAFGHDPKTMRVYEIMAKPCVVVNPELGVEYVARLFAQT
RIRRAPVIQGKTLLGIISVSDILFKSDFVEKPKRLFIEDEIEAAREDARA
ICAAKGETSPDCAAAWDVVEELQAEASHQRA
Ligand information
Ligand IDDO3
InChIInChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyIQUHNCOJRJBMSU-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
ACDLabs 10.04O=C(O)CN1CCN(CCN(CCN(CC(O)C)CC1)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
OpenEye OEToolkits 1.5.0C[C@H](CN1CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
CACTVS 3.341C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
FormulaC17 H32 N4 O7
Name10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID
ChEMBL
DrugBank
ZINCZINC000022016976
PDB chain5npl Chain A Residue 302 [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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PDB5npl Structural and functional insights into the unique CBS-CP12 fusion protein family in cyanobacteria.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		E158 W167
Binding residue
(residue number reindexed from 1)		E157 W166
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links