Structure of PDB 7gae Chain A Binding Site BS01

Receptor Information
>7gae Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTFKQRRTFEQRVEDVRLIREQHPTKIPVIIERYKGEKQLPVLDKTKFLV
PDHVNMSELIKIIRRRLQLNANQAFFLLVNGHSMVSVSTPISEVYESEKD
EDGFLYMVYASQETF
Ligand information
Ligand IDGV4
InChIInChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)
InChIKeyGCDMTIQQHYQVGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)C)C)NC(=O)CC#N
CACTVS 3.385Cn1nc(C)c(NC(=O)CC#N)c1C
FormulaC9 H12 N4 O
Name2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
ChEMBL
DrugBank
ZINCZINC000000141498
PDB chain7gae Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gae PanDDA analysis group deposition
Resolution1.92 Å
Binding residue
(original residue number in PDB)		R21 R24
Binding residue
(residue number reindexed from 1)		R17 R20
Annotation score1
External links
PDB RCSB:7gae, PDBe:7gae, PDBj:7gae
PDBsum7gae
PubMed
UniProtQ9GZQ8|MLP3B_HUMAN Microtubule-associated proteins 1A/1B light chain 3B (Gene Name=MAP1LC3B)

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