Structure of PDB 5qqr Chain B Binding Site BS02

Receptor Information
>5qqr Chain B (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSSKDV
SVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQ
ELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQG
IRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLE
ELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGK
AFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGE
EGQALRRAHQRNVKHMRQLLMDRGLPVIPCPSHIIPIRVGNAALNSKLCD
LLLSKHGIYVQAINYPTVPRGEELLRLAPSPHHSPQMMEDFVEKLLLAWT
AVGLPLQFCRRPVHFELMSEWERSYFGNM
Ligand information
Ligand IDNSV
InChIInChI=1S/C9H15N3S/c1-8-11-6-9(13-8)7-12-4-2-10-3-5-12/h6,10H,2-5,7H2,1H3
InChIKeyJBVOQOLBRWVANK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(s1)CN2CCNCC2
ACDLabs 12.01n2cc(CN1CCNCC1)sc2C
CACTVS 3.385Cc1sc(CN2CCNCC2)cn1
FormulaC9 H15 N3 S
Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine
ChEMBL
DrugBank
ZINCZINC000049533897
PDB chain5qqr Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qqr PanDDA analysis group deposition
Resolution1.46 Å
Binding residue
(original residue number in PDB)		Q548 F557 C558
Binding residue
(residue number reindexed from 1)		Q407 F408 C409
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.37: 5-aminolevulinate synthase.
Gene Ontology
Molecular Function
GO:0003870 5-aminolevulinate synthase activity
GO:0016740 transferase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009058 biosynthetic process
GO:0033014 tetrapyrrole biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5qqr, PDBe:5qqr, PDBj:5qqr
PDBsum5qqr
PubMed
UniProtP22557|HEM0_HUMAN 5-aminolevulinate synthase, erythroid-specific, mitochondrial (Gene Name=ALAS2)

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