Structure of PDB 4g09 Chain A Binding Site BS03

Receptor Information
>4g09 Chain A (length=432) Species: 204722 (Brucella suis 1330) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTTLRQTDPDFEQKFAAFLSGEDVDRAVREIVDRVRREGDSALLDYSRRF
DRIDLEKTGIAVTEAEIDAAFDAAPASTVEALKLARDRIEKHHARQLPKD
DRYTDALGVELGSRWTAIEAVGLYVPGGTASYPSSVLMNAMPAKVAGVDR
IVMVVPAPDGNLNPLVLVAARLAGVSEIYRVGGAQAIAALAYGTETIRPV
AKIVGPGNAYVAAAKRIVFGTVGIDMIAGPSEVLIVADKDNNPDWIAADL
LAQAEHDTAAQSILMTNDEAFAHAVEEAVERQLHTLARTETASASWRDFG
AVILVKDFEDAIPLANRIAAEHLEIAVADAEAFVPRIRNAGSIFIGGYTP
EVIGDYVGGSNHVLPTARSARFSSGLSVLDYMKRTSLLKLGSEQLRALGP
AAIEIARAEGLDAHAQSVAIRLNLLEHHHHHH
Ligand information
Ligand ID0VD
InChIInChI=1S/C20H21N3O2/c21-19(11-17-12-22-14-23-17)20(24)10-15-6-8-18(9-7-15)25-13-16-4-2-1-3-5-16/h1-9,12,14,19H,10-11,13,21H2,(H,22,23)/t19-/m0/s1
InChIKeyJPAWSYOZOLVNBT-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[CH](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2ccc(cc2)CC(=O)[C@H](Cc3c[nH]cn3)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2ccc(cc2)CC(=O)C(Cc3c[nH]cn3)N
CACTVS 3.370N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
ACDLabs 12.01O=C(C(N)Cc1ncnc1)Cc3ccc(OCc2ccccc2)cc3
FormulaC20 H21 N3 O2
Name(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
ChEMBLCHEMBL1186772
DrugBank
ZINCZINC000028647726
PDB chain4g09 Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g09 Structural basis for the rational design of new anti-Brucella agents: The crystal structure of the C366S mutant of l-histidinol dehydrogenase from Brucella suis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P132 A136 Y138 S140 H262 E327 H328 D361 Y362 H368
Binding residue
(residue number reindexed from 1)		P126 A130 Y132 S134 H256 E321 H322 D355 Y356 H362
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Q259 H262 E327 H328 D361 H420
Catalytic site (residue number reindexed from 1) Q253 H256 E321 H322 D355 H414
Enzyme Commision number 1.1.1.23: histidinol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004399 histidinol dehydrogenase activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0000105 L-histidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4g09, PDBe:4g09, PDBj:4g09
PDBsum4g09
PubMed24140957
UniProtQ8G2R2|HISX_BRUSU Histidinol dehydrogenase (Gene Name=hisD)

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