Structure of PDB 4kac Chain A Binding Site BS01

Receptor Information
>4kac Chain A (length=292) 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]
EIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNII
PHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVL
VIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAF
RTADVGRELIIDQNAFIEGALPMGVVRPLTEVEMDHYREPFLKPVDREPL
WRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEA
ARLAESLPNCKTVDIGPGLFLLQEDNPDLIGSEIARWLPGLA
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 chain4kac Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kac Northeast Structural Genomics Consortium Target OR150
Resolution2.223 Å
Binding residue
(original residue number in PDB)		D117 W118 W152 F160 F179 A183 G187 P217 V256 F283
Binding residue
(residue number reindexed from 1)		D104 W105 W139 F147 F166 A170 G174 P204 V243 F270
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N52 D117 W118 E141 W152 G255 F283
Catalytic site (residue number reindexed from 1) N39 D104 W105 E128 W139 G242 F270
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:4kac, PDBe:4kac, PDBj:4kac
PDBsum4kac
PubMed
UniProtP0A3G3|DHAA_RHOSO Haloalkane dehalogenase (Gene Name=dhaA)

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