Structure of PDB 4e1o Chain F Binding Site BS03

Receptor Information
>4e1o Chain F (length=478) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMEPEEYRERGREMVDYICQYLSTVRERRVTPDVQPGYLRAQLPESAPE
DPDSWDSIFGDIERIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAI
NCLGFTWASSPACTELEMNVMDWLAKMLGLPEHFLHHHPSSQGGGVLQST
VSESTLIALLAARKNKILEMKTSEPDADESSLNARLVAYASDQAHSSVEK
AGLISLVKMKFLPVDDNFSLRGEALQKAIEEDKQRGLVPVFVCATLGTTG
VCAFDCLSELGPICAREGLWLHIDAAYAGTAFLCPEFRGFLKGIEYADSF
TFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHW
QIPLSRRFRSVKLWFVIRSFGVKNLQAHVRHGTEMAKYFESLVRNDPSFE
IPAKRHLGLVVFRLKGPNSLTENVLKEIAKAGRLFLIPATIQDKLIIRFT
VTSQFTTRDDILRDWNLIRDAATLILSQ
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 F 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 T248 K305
Binding residue
(residue number reindexed from 1)		Y81 Y82 H195 T249 K306
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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