Structure of PDB 5kx5 Chain C Binding Site BS01

Receptor Information
>5kx5 Chain C (length=440) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN
TFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAA
NNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFT
SLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDC
AFMVDNEAIYDICRRNLDIERPTYTNLNRLIGQIVSSITASLRFDGALNV
DLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPAN
QMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRTIQFVDWCPTG
FKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYA
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSV
Ligand information
Ligand ID6YK
InChIInChI=1S/C38H58N6O7S/c1-10-23(4)32(42-37(50)38(7)16-11-17-43(38)8)35(47)44(9)30(22(2)3)20-31(51-25(6)45)34-41-29(21-52-34)33(46)40-28(18-24(5)36(48)49)19-26-12-14-27(39)15-13-26/h12-15,21-24,28,30-32H,10-11,16-20,39H2,1-9H3,(H,40,46)(H,42,50)(H,48,49)/t23-,24-,28+,30+,31+,32-,38+/m0/s1
InChIKeyYYYFRRSYTVJIOE-WWAIPBPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH](C)[CH](NC(=O)[C]1(C)CCCN1C)C(=O)N(C)[CH](C[CH](OC(C)=O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccc(N)cc3)C(C)C
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(N)cc3)C(C)C
OpenEye OEToolkits 2.0.5CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)N)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@]3(CCCN3C)C
OpenEye OEToolkits 2.0.5CCC(C)C(C(=O)N(C)C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)N)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3(CCCN3C)C
FormulaC38 H58 N6 O7 S
Name
ChEMBLCHEMBL3929440
DrugBank
ZINCZINC000584905266
PDB chain5kx5 Chain B Residue 504 [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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PDB5kx5 Design, Synthesis, and Cytotoxic Evaluation of Novel Tubulysin Analogues as ADC Payloads.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L248 P325 V328 N329
Binding residue
(residue number reindexed from 1)		L248 P325 V328 N329
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5kx5, PDBe:5kx5, PDBj:5kx5
PDBsum5kx5
PubMed27882198
UniProtD0VWZ0

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