Structure of PDB 6gj4 Chain D Binding Site BS02

Receptor Information
>6gj4 Chain D (length=422) 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
RKLAVNMVPFPRLHFFMPGFAPLTLTVPELTQQMFDSKNMMAACDPRHGR
YLTVAAIFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAVCDIPPR
GLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFT
EAESNMNDLVSEYQQYQDATAD
Ligand information
Ligand IDEZW
InChIInChI=1S/C27H18N2O3/c1-17(30)31-27-23-12-6-14-29(23)24-15-18-7-2-3-8-19(18)16-25(24)32-26(27)21-9-4-11-22-20(21)10-5-13-28-22/h2-16H,1H3
InChIKeyHVSMPYIXZQQOJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)OC1=C(Oc2cc3ccccc3cc2n4cccc14)c5cccc6ncccc56
OpenEye OEToolkits 2.0.6CC(=O)OC1=C(Oc2cc3ccccc3cc2-n4c1ccc4)c5cccc6c5cccn6
FormulaC27 H18 N2 O3
Name5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
ChEMBLCHEMBL4444777
DrugBank
ZINC
PDB chain6gj4 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gj4 Structure-activity relationships, biological evaluation and structural studies of novel pyrrolonaphthoxazepines as antitumor agents.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V238 C241 A250 K254 N258 V315 K352
Binding residue
(residue number reindexed from 1)		V236 C239 A248 K252 N256 V304 K341
Annotation score1
Binding affinityMOAD: Ka=70000000M^-1
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6gj4, PDBe:6gj4, PDBj:6gj4
PDBsum6gj4
PubMed30448418
UniProtQ6B856|TBB2B_BOVIN Tubulin beta-2B chain (Gene Name=TUBB2B)

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