Structure of PDB 8asn Chain H Binding Site BS01

Receptor Information
>8asn Chain H (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTFVVRDENSSVYAEVSRLLLATGHWKRLRRDNPRFNLMLGERNRLPFGR
LGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELAESCTWFPESYVIY
PTDEREFFLASYNRKKEDGEGNVWIAKSSILISSEASELLDFIDNQGQVH
VIQKYLEHPLLLEPGHRKFDIRSWVLVDHQYNIYLYREGVLRTASEPYHV
DNFQDKTCHLTNHCIQKEYSKNYGKYEEGNEMFFKEFNQYLTSALNITLE
SSILLQIKHIIRNCLLSVEPAISTKHLPYQSFQLFGFDFMVDEELKVWLI
EVNGAPACAQKLYAELCQGIVDIAISSVFPPPQPAAFIKLENLYF
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain8asn Chain H Residue 401 [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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PDB8asn Crystal structure of the apo human TTL in complex with tubulin-stathmin
Resolution2.571 Å
Binding residue
(original residue number in PDB)		K75 I149 K151 Q184 Y186 L187 K199 T242 N243 D319 M321 E332
Binding residue
(residue number reindexed from 1)		K73 I125 K127 Q153 Y155 L156 K168 T211 N212 D288 M290 E301
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.2.25: tubulin--tyrosine ligase.
Gene Ontology
Molecular Function
GO:0004835 tubulin-tyrosine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0000226 microtubule cytoskeleton organization
GO:0030516 regulation of axon extension
GO:0036211 protein modification process
GO:0043687 post-translational protein modification
GO:0045931 positive regulation of mitotic cell cycle
GO:0090235 regulation of metaphase plate congression
Cellular Component
GO:0005876 spindle microtubule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8asn, PDBe:8asn, PDBj:8asn
PDBsum8asn
PubMed
UniProtQ8NG68|TTL_HUMAN Tubulin--tyrosine ligase (Gene Name=TTL)

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