Structure of PDB 7en3 Chain D Binding Site BS02

Receptor Information
>7en3 Chain D (length=424) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
CIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRLTVPELTQQMFDSKNMMAACDPRH
GRYLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIP
PRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEME
FTEAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDJ6R
InChIInChI=1S/C42H66FN5O6S/c1-9-28(6)37(46-39(51)34-15-11-12-20-47(34)8)41(52)48(21-13-10-14-26(2)3)35(27(4)5)24-36(49)40-45-33(25-55-40)38(50)44-32(22-29(7)42(53)54)23-30-16-18-31(43)19-17-30/h16-19,25-29,32,34-37,49H,9-15,20-24H2,1-8H3,(H,44,50)(H,46,51)(H,53,54)/t28-,29-,32+,34+,35+,36+,37-/m0/s1
InChIKeyXFQABYNPLHNBRH-KHUAJKBRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCC(C)C)[C@H](C[C@@H](O)c2scc(n2)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(F)cc3)C(C)C
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)N(CCCCC(C)C)C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)O)C(C)C)NC(=O)C3CCCCN3C
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)N(CCCCC(C)C)[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O)O)C(C)C)NC(=O)[C@H]3CCCCN3C
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N(CCCCC(C)C)[CH](C[CH](O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccc(F)cc3)C(C)C
FormulaC42 H66 F N5 O6 S
Name(2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-methylhexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7en3 Chain D 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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PDB7en3 The X-ray structure of tubulysin analogue TGL in complex with tubulin and three possible routes for the development of next-generation tubulysin analogues.
Resolution2.643 Å
Binding residue
(original residue number in PDB)		Q11 Q15 K174 V175 D177 P220 T221 Y222
Binding residue
(residue number reindexed from 1)		Q11 Q15 K174 V175 D177 P220 T221 Y222
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005200 structural constituent of cytoskeleton
GO:0005525 GTP binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
GO:0007399 nervous system development
GO:1902669 positive regulation of axon guidance
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule
GO:0015630 microtubule cytoskeleton

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7en3, PDBe:7en3, PDBj:7en3
PDBsum7en3
PubMed34090207
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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