Structure of PDB 7mx1 Chain B Binding Site BS02

Receptor Information
>7mx1 Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKY
GLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNS
LMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAI
ILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYG
CCKELASRLRYARTMVDKLLSS
Ligand information
Ligand IDZOY
InChIInChI=1S/C21H35N3O2/c22-19(21(23)26)15-11-17-24-20(25)16-10-5-3-1-2-4-7-12-18-13-8-6-9-14-18/h6,8-9,13-14,19H,1-5,7,10-12,15-17,22H2,(H2,23,26)(H,24,25)/t19-/m0/s1
InChIKeyPXLGZFSIHCIIGA-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CCCNC(=O)CCCCCCCCCc1ccccc1)C(N)=O
ACDLabs 12.01NC(=O)C(N)CCCNC(=O)CCCCCCCCCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCCCCCC(=O)NCCCC(C(=O)N)N
CACTVS 3.385N[C@@H](CCCNC(=O)CCCCCCCCCc1ccccc1)C(N)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCCCCCC(=O)NCCC[C@@H](C(=O)N)N
FormulaC21 H35 N3 O2
NameN-[(4S)-4,5-diamino-5-oxopentyl]-10-phenyldecanamide
ChEMBL
DrugBank
ZINC
PDB chain7mx1 Chain E Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7mx1 Design and synthesis of a new orthogonally protected glutamic acid analog and its use in the preparation of high affinity polo-like kinase 1 polo-box domain - binding peptide macrocycles.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Y417 Y421 L478 Y481 F482 Y485
Binding residue
(residue number reindexed from 1)		Y46 Y50 L107 Y110 F111 Y114
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.21: polo kinase.
External links
PDB RCSB:7mx1, PDBe:7mx1, PDBj:7mx1
PDBsum7mx1
PubMed34346472
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

[Back to BioLiP]