Structure of PDB 2v22 Chain B Binding Site BS01

Receptor Information
>2v22 Chain B (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 IDC35
InChIInChI=1S/C37H51ClFN11O5/c1-6-21(4)30(35(54)46-28(31(40)51)19-23-9-13-25(39)14-10-23)48-34(53)29(18-20(2)3)47-33(52)27(8-7-17-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-15-11-24(38)12-16-26/h9-16,20-21,27-30H,6-8,17-19H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1
InChIKeyKPJZLROHGAJEAN-WRTIUAHLSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/N=C(\N)N)CC(C)C)C(C)CC
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH](Cc3ccc(F)cc3)C(N)=O
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(Cc1ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C
CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C
FormulaC37 H51 Cl F N11 O5
NameN~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000098208718
PDB chain2v22 Chain B 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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PDB2v22 Replace: A Strategy for Iterative Design of Cyclin- Binding Groove Inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M210 I213 W217 E224 R250 L253 Q254 I281 T282
Binding residue
(residue number reindexed from 1)		M36 I39 W43 E50 R76 L79 Q80 I107 T108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.39,IC50=4.1uM
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:2v22, PDBe:2v22, PDBj:2v22
PDBsum2v22
PubMed17051658
UniProtP20248|CCNA2_HUMAN Cyclin-A2 (Gene Name=CCNA2)

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