Structure of PDB 4ap0 Chain D Binding Site BS03

Receptor Information
>4ap0 Chain D (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGSRKTYTFDMVF
GASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPN
EEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLL
NSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATL
MNAYSSRSHSVFSVTIHMKVKIGKLNLVDLAGSENINQSLLTLGRVITAL
VEHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHR
AKNILNKPE
Ligand information
Ligand IDG7X
InChIInChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
InChIKeyQJZRFPJCWMNVAV-HHHXNRCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4
ACDLabs 12.01O=C(c1ccc(cc1)C)N(CCCN)C(C3=Nc2c(ccc(Cl)c2)C(=O)N3Cc4ccccc4)C(C)C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C(C)C
CACTVS 3.385CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)N(CCCN)C(C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C(C)C
FormulaC30 H33 Cl N4 O2
NameISPINESIB MESILATE
ChEMBLCHEMBL228814
DrugBankDB06188
ZINCZINC000011680799
PDB chain4ap0 Chain D Residue 2001 [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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PDB4ap0 The Structure of the Ternary Eg5-Adp-Ispinesib Complex
Resolution2.594 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 W127 I136 P137 L160 Y211 L214 R221
Binding residue
(residue number reindexed from 1)		E94 G95 E96 R97 W105 I114 P115 L138 Y184 L187 R194
Annotation score1
Binding affinityBindingDB: Ki=2.3nM,IC50=47nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003777 microtubule motor activity
GO:0005524 ATP binding
GO:0008017 microtubule binding
Biological Process
GO:0007018 microtubule-based movement

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4ap0, PDBe:4ap0, PDBj:4ap0
PDBsum4ap0
PubMed22993085
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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