Structure of PDB 5z53 Chain B Binding Site BS03

Receptor Information
>5z53 Chain B (length=199) Species: 1930928 (Fischerella sp. TAU) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVSIPINNAGFEDPFIEVVDDYTVDTPPGWTTYNPNNLVPEKRTTWTSN
NGVGYVGPGTQFYNQLAPEGRNIGYIYLAQKPGSGVAGFEQILDATLEPD
TNYTLKVDVGNLAGTFKGLSFAGFPGYRVELLAGDTVLAADHNNLFIKEG
EFKTSTVTYTSTAKDLHLGQKLGIRLVNLLQDKFSGLDFDNVRLTAEPT
Ligand information
Ligand ID0HZ
InChIInChI=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
InChIKeyZRJHYOXNWCMGMW-JGVFFNPUSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1N2C(C(=O)NC1CCCNC(=[NH2+])/N)CCC2
CACTVS 3.341NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2CCCN2C1=O
CACTVS 3.341NC(=[NH2+])NCCC[CH]1NC(=O)[CH]2CCCN2C1=O
FormulaC11 H20 N5 O2
Nameamino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}amino)methaniminium;
CI-4;
[cyclo-(l-Arg-d-Pro)]
ChEMBL
DrugBank
ZINC
PDB chain5z53 Chain B Residue 303 [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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PDB5z53 The Crystal Structure of a Class of Cyclases that Catalyze the Cope Rearrangement
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Y49 T72 W73 N76 Y101 Y103 L138 D214
Binding residue
(residue number reindexed from 1)		Y23 T46 W47 N50 Y75 Y77 L112 D188
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links