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BioLiP

Structure of PDB 2uue Chain D Binding Site BS02

Receptor Information
>2uue Chain D (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEE
YKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPE
VAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQP
ANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPE
SLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLL
NPPETLNL
Ligand information
Ligand IDGVC
InChIInChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
InChIKeyCZTNDZALWLHXBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1nc(nn1c2cc(Cl)cc(Cl)c2)C(O)=O
OpenEye OEToolkits 1.5.0Cc1nc(nn1c2cc(cc(c2)Cl)Cl)C(=O)O
ACDLabs 10.04Clc2cc(Cl)cc(n1nc(nc1C)C(=O)O)c2
FormulaC10 H7 Cl2 N3 O2
Name1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
ChEMBL
DrugBankDB07852
ZINCZINC000000168598
PDB chain2uue Chain F Residue 1433 [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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PDB2uue Replace: A Strategy for Iterative Design of Cyclin- Binding Groove Inhibitors
Resolution2.06 Å
Binding residue
(original residue number in PDB)		W217 E220 V221 Q254 I281 T282
Binding residue
(residue number reindexed from 1)		W43 E46 V47 Q80 I107 T108
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016538 cyclin-dependent protein serine/threonine kinase regulator activity
Biological Process
GO:0044772 mitotic cell cycle phase transition

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Molecular Function
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Biological Process
External links
PDB RCSB:2uue, PDBe:2uue, PDBj:2uue
PDBsum2uue
PubMed17051658
UniProtP20248|CCNA2_HUMAN Cyclin-A2 (Gene Name=CCNA2)

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