Structure of PDB 1kae Chain B Binding Site BS01

Receptor Information
>1kae Chain B (length=434) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSFNTIIDWNSCTAEQQRQLLMRPAISASESITRTVNDILDNVKARGDEA
LREYSAKFDKTTVTALKVSAEEIAAASERLSDELKQAMAVAVKNIETFHT
AQKLPPVDVETQPGVRCQQVTRPVASVGLYIPGGSAPLFSTVLMLATPAS
IAGCKKVVLCSPPPIADEILYAAQLCGVQDVFNVGGAQAIAALAFGTESV
PKVDKIFGPGNAFVTEAKRQVSQRLDGAAIDMPAGPSEVLVIADSGATPD
FVASDLLSQAEHGPDSQVILLTPAADMARRVAEAVERQLAELPRAETARQ
ALNASRLIVTKDLAQCVEISNQYGPEHLIIQTRNARELVDSITSAGSVFL
GDWSPESAGDYASGTNHVLPTYGYTATCSSLGLADFQKRMTVQELSKEGF
SALASTIETLAAAERLTAHKNAVTLRVNALKEQA
Ligand information
Ligand IDHSO
InChIInChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1
InChIKeyZQISRDCJNBUVMM-YFKPBYRVSA-O
SMILES
SoftwareSMILES
CACTVS 3.385N[C@H](CO)Cc1c[nH]c[nH+]1
CACTVS 3.385N[CH](CO)Cc1c[nH]c[nH+]1
OpenEye OEToolkits 1.7.6c1c([nH+]c[nH]1)CC(CO)N
ACDLabs 12.01NC(CO)Cc1[nH+]cnc1
OpenEye OEToolkits 1.7.6c1c([nH+]c[nH]1)C[C@@H](CO)N
FormulaC6 H12 N3 O
NameL-histidinol
ChEMBL
DrugBankDB03811
ZINC
PDB chain1kae Chain A Residue 1001 [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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PDB1kae Mechanism of action and NAD+-binding mode revealed by the crystal structure of L-histidinol dehydrogenase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E414 H419
Binding residue
(residue number reindexed from 1)		E414 H419
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Q259 H262 E326 H327 D360 H419
Catalytic site (residue number reindexed from 1) Q259 H262 E326 H327 D360 H419
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:0030145 manganese ion binding
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:1kae, PDBe:1kae, PDBj:1kae
PDBsum1kae
PubMed11842181
UniProtP06988|HISX_ECOLI Histidinol dehydrogenase (Gene Name=hisD)

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