Structure of PDB 6br1 Chain D Binding Site BS02

Receptor Information
>6br1 Chain D (length=421) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLLTVPELTQQMFDSKNMMAACDPRHGRY
LTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPRG
LKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTE
AESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDE3Y
InChIInChI=1S/C17H15ClN4O/c1-23-12-6-7-14-11(10-12)4-3-9-22(14)16-13-5-2-8-19-15(13)20-17(18)21-16/h2,5-8,10H,3-4,9H2,1H3
InChIKeyHAZYKJFAXKILAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)CCCN2c3c4cccnc4nc(n3)Cl
CACTVS 3.385COc1ccc2N(CCCc2c1)c3nc(Cl)nc4ncccc34
ACDLabs 12.01c2(nc1ncccc1c(n2)N4c3ccc(cc3CCC4)OC)Cl
FormulaC17 H15 Cl N4 O
Name2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine
ChEMBLCHEMBL4102788
DrugBank
ZINC
PDB chain6br1 Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6br1 Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Antitumor Efficacy.
Resolution2.304 Å
Binding residue
(original residue number in PDB)		C239 L240 A248 L253 N256 A314 I316 K350
Binding residue
(residue number reindexed from 1)		C239 L240 A248 L253 N256 A304 I306 K340
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0046872 metal ion binding
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6br1, PDBe:6br1, PDBj:6br1
PDBsum6br1
PubMed29406710
UniProtP02554|TBB_PIG Tubulin beta chain

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