Structure of PDB 7m18 Chain B Binding Site BS01

Receptor Information
>7m18 Chain B (length=427) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPSGNYVGDSDLQLERISVY
YNEASSHKYVPRAILVDLEPGTMDSVRSGAFGHLFRPDNFIFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKECENCDCLQGFQLTHSLGGGTGSGMGTL
LISKVREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSIHQLVENTDETY
CIDNEALYDICFRTLKLATPTYGDLNHLVSATMSGVTTSLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTARGSQQYRALTVPELTQQMFDAKNMM
AACDPRHGRYLTVATVFRGRMSMKEVDEQMLAIQSKNSSYFVEWIPNNVK
VAVCDIPPRGLKMSSTFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTG
EGMDEMEFTEAESNMNDLVSEYQQYQD
Ligand information
Ligand IDYNP
InChIInChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26+,27+,29+,31-,32-/m1/s1
InChIKeyPSNOPSMXOBPNNV-XUMGCJJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CNC(=O)[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]2[C@H](O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC
OpenEye OEToolkits 2.0.7CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)c3ccccc3)Cc4ccc(c(c4)Cl)OC
CACTVS 3.385COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CC(C)C)OC(=O)[CH](C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
CACTVS 3.385COc1ccc(C[C@@H]2NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl
ACDLabs 12.01COc1ccc(cc1Cl)CC1NC(=O)C=CCC(OC(=O)C(OC(=O)C(C)CNC1=O)CC(C)C)C(C)C1OC1c1ccccc1
FormulaC35 H43 Cl N2 O8
NameCryptophycin 1;
(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
ChEMBL
DrugBank
ZINCZINC000161134876
PDB chain7m18 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m18 Conformational changes in tubulin upon binding cryptophycin-52 reveal its mechanism of action.
Resolution3.38 Å
Binding residue
(original residue number in PDB)		G98 N99 N100 T178 V179 V180 F394 W397
Binding residue
(residue number reindexed from 1)		G98 N99 N100 T178 V179 V180 F394 W397
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:0042277 peptide binding
GO:0046872 metal ion binding
GO:1990890 netrin receptor binding
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0007411 axon guidance
GO:0030182 neuron differentiation
GO:0038007 netrin-activated signaling pathway
GO:1990791 dorsal root ganglion development
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton
GO:0030027 lamellipodium
GO:0030175 filopodium
GO:0030424 axon
GO:0030425 dendrite
GO:0030426 growth cone
GO:0042995 cell projection
GO:0043025 neuronal cell body
GO:0045171 intercellular bridge
GO:0070062 extracellular exosome
GO:0071944 cell periphery
GO:0072686 mitotic spindle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7m18, PDBe:7m18, PDBj:7m18
PDBsum7m18
PubMed34461087
UniProtQ13509|TBB3_HUMAN Tubulin beta-3 chain (Gene Name=TUBB3)

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