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Structure of PDB 1h46 Chain X Binding Site BS01

Receptor Information
>1h46 Chain X (length=431) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQAGTNTAENHPQLQSQQCTTSGGCKPLSTKVVLDSNWRWVHSTSGYTNC
YTGNEWDTSLCPDGKTCAANCALDGADYSGTYGITSTGTALTLKFVTGSN
VGSRVYLMADDTHYQLLKLLNQEFTFDVDMSNLPCGLNGALYLSAMDADG
GMSKYPGNKAGAKYGTGYCDSQCPKDIKFINGEANVGNWTETGSNTGTGS
YGTCCSEMDIWEANNDAAAFTPHPCTTTGQTRCSGDDCARNTGLCDGDGC
DFNSFRMGDKTFLGKGMTVDTSKPFTVVTQFLTNDNTSTGTLSEIRRIYI
QNGKVIQNSVANIPGVDPVNSITDNFCAQQKTAFGDTNWFAQKGGLKQMG
EALGNGMVLALSIWDDHAANMLWLDSDYPTDKDPSAPGVARGTCATTSGV
PSDVESQVPNSQVVFSNIKFGDIGSTFSGTS
Ligand information
Ligand IDRNP
InChIInChI=1S/C16H19NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-10,12,14,18H,11H2,1-2H3/b17-10-/t14-/m1/s1
InChIKeyLLOTXRYLQVWOGC-AYCSXLNKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)N=C[CH](O)COc1cccc2ccccc12
ACDLabs 10.04N(=C\C(O)COc2cccc1ccccc12)\C(C)C
OpenEye OEToolkits 1.5.0CC(C)N=CC(COc1cccc2c1cccc2)O
CACTVS 3.341CC(C)N=C[C@@H](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)N=C[C@H](COc1cccc2c1cccc2)O
FormulaC16 H19 N O2
Name(1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
ChEMBL
DrugBank
ZINCZINC000033445765
PDB chain1h46 Chain X Residue 1433 [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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PDB1h46 The Catalytic Module of Cel7D from Phanerochaete Chrysosporium as a Chiral Selector: Structural Studies of its Complex with the Beta Blocker (R)-Propranolol
Resolution1.52 Å
Binding residue
(original residue number in PDB)		Y142 D170 Q172 E207 D209 E212 R240 A369 W373 Y378
Binding residue
(residue number reindexed from 1)		Y142 D170 Q172 E207 D209 E212 R240 A369 W373 Y378
Annotation score1
Binding affinityMOAD: Ki=270uM
PDBbind-CN: -logKd/Ki=3.57,Ki=270uM
Enzymatic activity
Enzyme Commision number 3.2.1.-
3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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External links

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