Structure of PDB 4kaj Chain A Binding Site BS01

Receptor Information
>4kaj Chain A (length=300) Species: 1831 (Rhodococcus sp. (in: high G+C Gram-positive bacteria)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYV
WRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGL
EEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARE
TFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPV
DREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLI
PPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEISG
Ligand information
Ligand ID1Q9
InChIInChI=1S/C12H17N5O/c1-4-18-11-9(3)5-8(2)6-10(11)7-13-12-14-16-17-15-12/h5-6H,4,7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyWHEQZFWVEMEFGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1CNc2[nH]nnn2)C)C
CACTVS 3.370CCOc1c(C)cc(C)cc1CNc2[nH]nnn2
ACDLabs 12.01n1nnnc1NCc2c(OCC)c(cc(c2)C)C
FormulaC12 H17 N5 O
NameN-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
ChEMBL
DrugBank
ZINCZINC000095921257
PDB chain4kaj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kaj Northeast Structural Genomics Consortium Target OR151
Resolution1.948 Å
Binding residue
(original residue number in PDB)		N41 D106 W107 W141 F149 F168 T172 G176 V245 N272
Binding residue
(residue number reindexed from 1)		N44 D109 W110 W144 F152 F171 T175 G179 V248 N275
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N41 D106 W107 E130 W141 T148 P206 G244 N272
Catalytic site (residue number reindexed from 1) N44 D109 W110 E133 W144 T151 P209 G247 N275
Enzyme Commision number 3.8.1.5: haloalkane dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018786 haloalkane dehalogenase activity
Biological Process
GO:0009636 response to toxic substance

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Molecular Function
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Biological Process
External links
PDB RCSB:4kaj, PDBe:4kaj, PDBj:4kaj
PDBsum4kaj
PubMed
UniProtP0A3G3|DHAA_RHOSO Haloalkane dehalogenase (Gene Name=dhaA)

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