2024-09-28_00000046|ligand|8R1M

Structure of TxGH116 with covalently bound N-azido-octyl aziridine; X-ray diffraction 1.90Å

Protein #1 799 residues (97% resolved)

Raw Sequence ...

AMALTGCSEKININEDKISHKIDIPDSAWTIGIGEKFKNAGHPNVKYPMIDDSYVQGAPLGGFGAGTIGRTYNGGFSRWHLEIGKNKYTTVYANQFSVFQKVEGNKDGVAQVLYAGEPENGYLSSWKWDYPKESGMYYALYPNSWYTYTNKDLPVQLAVKQFSPIIPYNYKETSYPVAVFKWTAYNPTNKNVDVSIMFTWQNMIGFFGKQVNVNSGNFNKIIKDKSKDSEIVAAVMGNISNDNEEWNGEYSIGVKKVPGVDISYKAKFVTTGDGSDLWHEFSKNGILDNKDDETPTKQDGIGSAIAVNFKLQPGQTIEVPFALSWDLPIMKFGGGDKWYKMYTKYFGKNGKNSFAILKEALNNYQKWEKMIDDWQKPILSNKSKPDWYKTALFNELYYLADGGTAWENGKVGEKDKRTNNMFGLLECFDYNYYETLDVRFYGSFPLVMLWPDIEKQVMRQFADTINVQDSSEFKVGSNGAMAVKKVQGMIPHDLGSSYALPWIKINAYDWQNPNIWKDLNSKYVLLVYRDYVLTGKTDKEFLKYTWKSVKTALDKLKEMDKDNDGIPDNEGIPDQTYDTWSMKGTSAYCGSLWLAALKAAQEIGKVLKDNEAYIKYNEWYKIAQQNFEKELWNGEYYNFDTESDHKDSIMADQLAGQWYADILRLGDILPKDHVQKALKKIYEFNVMKFENGKMGAVNGMRPDGIVDESDIQAQEVWTGVTYALASFMKYRGMTEEAYNTAYGVYKMTYDKSGKGYWFRTPEAWTKDGNYRASMYMRPLSIWSMEVNYNEVLEHHHHHH

Canonical Sequence ...

Non polymer #2 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #4 XHR

InChI=1S/C14H30N4O3/c15-18-17-8-6-4-2-1-3-5-7-16-12-9-13(20)14(21)11(12)10-19/h11-14,16,19-21H,1-10H2,(H2,15,17)/t11-,12-,13+,14+/m0/s1

SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)O)CO)NCCCCCCCCN=NN

C1[C@@H]([C@@H]([C@H]([C@@H]1O)O)CO)NCCCCCCCCN=NN

Biounit #1 monomer

Biounit #2 monomer

Reference