Structure of PDB 5kx5 Chain B Binding Site BS02

Receptor Information
>5kx5 Chain B (length=427) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVY
YNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNN
WAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTL
LISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETY
SIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADL
RKLAVNMVPFPRLHFFMPGFAPLTSRGYRALTVPELTQQMFDSKNMMAAC
DPRHGRYLTVAAVFRGRMSMKEVDEQMLNVQNKNSSYFVEWIPNNVKTAV
CDIPPRGLKMSATFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGM
DEMEFTEAESNMNDLVSEYQQYQDATA
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
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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)		Q11 Q15 K176 V177 D179 T223 Y224 G225 R278
Binding residue
(residue number reindexed from 1)		Q11 Q15 K174 V175 D177 T221 Y222 G223 R276
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
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0000278 mitotic cell cycle
GO:0007017 microtubule-based process
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005874 microtubule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kx5, PDBe:5kx5, PDBj:5kx5
PDBsum5kx5
PubMed27882198
UniProtD0VWY9

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