Structure of PDB 6h9b Chain C Binding Site BS01

Receptor Information
>6h9b Chain C (length=433) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDDSFNTFFSETG
AGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGH
YTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERL
SVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNE
AIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQT
NLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDP
RHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINY
QPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHW
YVGEGMEEGEFSEAREDMAALEKDYEEVGVDSV
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain6h9b Chain C Residue 502 [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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PDB6h9b 1,1-Diheterocyclic Ethylenes Derived from Quinaldine and Carbazole as New Tubulin-Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Q11 A12 Q15 N101 S140 G143 G144 T145 G146 V177 T179 E183 N206 Y224 N228
Binding residue
(residue number reindexed from 1)		Q11 A12 Q15 N94 S133 G136 G137 T138 G139 V170 T172 E176 N199 Y217 N221
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0001764 neuron migration
GO:0001964 startle response
GO:0006886 intracellular protein transport
GO:0007017 microtubule-based process
GO:0007098 centrosome cycle
GO:0007224 smoothened signaling pathway
GO:0007613 memory
GO:0007626 locomotory behavior
GO:0008344 adult locomotory behavior
GO:0008542 visual learning
GO:0009612 response to mechanical stimulus
GO:0010001 glial cell differentiation
GO:0010467 gene expression
GO:0021542 dentate gyrus development
GO:0021696 cerebellar cortex morphogenesis
GO:0021766 hippocampus development
GO:0021859 pyramidal neuron differentiation
GO:0021987 cerebral cortex development
GO:0022008 neurogenesis
GO:0030182 neuron differentiation
GO:0030317 flagellated sperm motility
GO:0030534 adult behavior
GO:0034612 response to tumor necrosis factor
GO:0035641 locomotory exploration behavior
GO:0046785 microtubule polymerization
GO:0048853 forebrain morphogenesis
GO:0048873 homeostasis of number of cells within a tissue
GO:0050807 regulation of synapse organization
GO:0050808 synapse organization
GO:0051402 neuron apoptotic process
GO:0061744 motor behavior
GO:0071277 cellular response to calcium ion
GO:0072384 organelle transport along microtubule
GO:0140058 neuron projection arborization
GO:1902065 response to L-glutamate
Cellular Component
GO:0000793 condensed chromosome
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0005879 axonemal microtubule
GO:0005881 cytoplasmic microtubule
GO:0005886 plasma membrane
GO:0015630 microtubule cytoskeleton
GO:0031594 neuromuscular junction
GO:0036126 sperm flagellum
GO:0036464 cytoplasmic ribonucleoprotein granule
GO:0045202 synapse
GO:0055037 recycling endosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6h9b, PDBe:6h9b, PDBj:6h9b
PDBsum6h9b
PubMed30525602
UniProtD0VWZ0

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