Structure of PDB 4e1o Chain B Binding Site BS03

Receptor Information
>4e1o Chain B (length=477) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEPEEYRERGREMVDYICQYLSTVRERRVTPDVQPGYLRAQLPESAPED
PDSWDSIFGDIERIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAIN
CLGFTWASSPACTELEMNVMDWLAKMLGLPEHFLHHHPSSQGGGVLQSTV
SESTLIALLAARKNKILEMKTSEPDADESSLNARLVAYASDQAHSSVEKA
GLISLVKMKFLPVDDNFSLRGEALQKAIEEDKQRGLVPVFVCATLGTTGV
CAFDCLSELGPICAREGLWLHIDAAYAGTAFLCPEFRGFLKGIEYADSFT
FNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQ
IPLSRRFRSVKLWFVIRSFGVKNLQAHVRHGTEMAKYFESLVRNDPSFEI
PAKRHLGLVVFRLKGPNSLTENVLKEIAKAGRLFLIPATIQDKLIIRFTV
TSQFTTRDDILRDWNLIRDAATLILSQ
Ligand information
Ligand IDPVH
InChIInChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1
InChIKeyBXRMEWOQUXOLDH-LURJTMIESA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1c[nH]c[nH+]1)N
OpenEye OEToolkits 1.5.0COC(=O)[C@H](Cc1c[nH]c[nH+]1)N
CACTVS 3.341COC(=O)[CH](N)Cc1c[nH]c[nH+]1
CACTVS 3.341COC(=O)[C@@H](N)Cc1c[nH]c[nH+]1
ACDLabs 10.04O=C(OC)C(N)Cc1cnc[nH+]1
FormulaC7 H12 N3 O2
NameHISTIDINE-METHYL-ESTER
ChEMBL
DrugBank
ZINC
PDB chain4e1o Chain B 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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PDB4e1o Structural study reveals that Ser-354 determines substrate specificity on human histidine decarboxylase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y80 Y81 H194 K305
Binding residue
(residue number reindexed from 1)		Y80 Y81 H194 K305
Annotation score3
Enzymatic activity
Enzyme Commision number 4.1.1.22: histidine decarboxylase.
Gene Ontology
Molecular Function
GO:0016830 carbon-carbon lyase activity
GO:0016831 carboxy-lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4e1o, PDBe:4e1o, PDBj:4e1o
PDBsum4e1o
PubMed22767596
UniProtP19113|DCHS_HUMAN Histidine decarboxylase (Gene Name=HDC)

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