PDB Entry (5z54)

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Visualizer: MichelaNGLo

PDB ID: 5z54 Resolution: 2.16 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30222239 DOI: 10.1002/anie.201808231
Protein
Protein Name: 12-epi-hapalindole C/U synthase
Protein Class: TRANSFERASE
Uniprot ID/ACC: A0A076NBW8 (A0A076NBW8_9CYAN) Organism: Fischerella
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 649.536 Depth: 29.5776
Hydrophobicity: 0.721003 Drug Score: 0.205219
Pocket Similarity: Calculate
Ligand
Ligand Name:   amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}amino)methaniminium
HET ID:   0HZ PubChem:   137347862
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O=C1N[C@@H](CCCNC(=[NH2+])N)C(=O)N2[C@@H]1CCC2
Standard InChI:   InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/p+1/t7-,8+/m0/s1
Molecular Formula:   C11H20N5O2+ Mol. Weight:   254.3088 Heavy Atoms:   18
Charge:   1 Is Chiral:   True logP:   -1.7227
HBD:   4 HBA:   6 TPSA:   113.05
#Bonds:   23 #Rotatable Bonds:   5 Shape Complexity:   0.72727275
Stereocomplexity:   0.18181819 Ligand Type:   Small Molecule
Binding Affinity
-