Structure of PDB 2gm1 Chain E Binding Site BS03

Receptor Information
>2gm1 Chain E (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGSSRKTYTFDMV
FGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSP
NEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDL
LNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKR
TTAATLMNAYSSRSHSVFSVTIHMKVKIGKLNLVDLAGSENININQSLLT
LGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLE
ETLSTLEYAHRAKNILNKPEVN
Ligand information
Ligand ID2AZ
InChIInChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(16-5-15-30)24(21-12-13-21)26-31-34-17-14-23(29)25(34)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14,17,21,24H,5,12-13,15-16,18,30H2,1H3/t24-/m1/s1
InChIKeyIKORZPHBTIOSSU-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ccc(cc1)C(=O)N(CCCN)[C@H](C2CC2)C3=Nn4ccc(Cl)c4C(=O)N3Cc5ccccc5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)N(CCCN)[C@H](C2CC2)C3=Nn4ccc(c4C(=O)N3Cc5ccccc5)Cl
ACDLabs 10.04O=C(c1ccc(cc1)C)N(CCCN)C(C2=Nn4c(C(=O)N2Cc3ccccc3)c(Cl)cc4)C5CC5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)N(CCCN)C(C2CC2)C3=Nn4ccc(c4C(=O)N3Cc5ccccc5)Cl
CACTVS 3.341Cc1ccc(cc1)C(=O)N(CCCN)[CH](C2CC2)C3=Nn4ccc(Cl)c4C(=O)N3Cc5ccccc5
FormulaC28 H30 Cl N5 O2
NameN-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL]-4-METHYLBENZAMIDE
ChEMBL
DrugBank
ZINCZINC000014176322
PDB chain2gm1 Chain E Residue 371 [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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PDB2gm1 Synthesis and SAR of pyrrolotriazine-4-one based Eg5 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E116 G117 E118 R119 W127 I136 P137 Y211 L214 E215 R221
Binding residue
(residue number reindexed from 1)		E95 G96 E97 R98 W106 I115 P116 Y190 L193 E194 R200
Annotation score1
Binding affinityMOAD: ic50=0.1uM
BindingDB: IC50=100nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2gm1, PDBe:2gm1, PDBj:2gm1
PDBsum2gm1
PubMed16730979
UniProtP52732|KIF11_HUMAN Kinesin-like protein KIF11 (Gene Name=KIF11)

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