Structure of PDB 7m20 Chain E Binding Site BS01

Receptor Information
>7m20 Chain E (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFN
TFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAA
NNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFT
SLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDC
AFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNV
DLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPAN
QMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTG
FKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYA
KRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVG
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 chain7m20 Chain E Residue 501 [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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PDB7m20 Conformational changes in tubulin upon binding cryptophycin-52 reveal its mechanism of action.
Resolution3.84 Å
Binding residue
(original residue number in PDB)		E254 T257 V260 M313 C347 P348 K352
Binding residue
(residue number reindexed from 1)		E254 T257 V260 M313 C347 P348 K352
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003725 double-stranded RNA binding
GO:0003924 GTPase activity
GO:0005198 structural molecule activity
GO:0005200 structural constituent of cytoskeleton
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0031625 ubiquitin protein ligase binding
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0030705 cytoskeleton-dependent intracellular transport
GO:0051301 cell division
GO:0071353 cellular response to interleukin-4
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0005881 cytoplasmic microtubule
GO:0015630 microtubule cytoskeleton

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7m20, PDBe:7m20, PDBj:7m20
PDBsum7m20
PubMed34461087
UniProtP68363|TBA1B_HUMAN Tubulin alpha-1B chain (Gene Name=TUBA1B)

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