Gcase in complex with small molecule inhibitor 1. Determined by X-ray diffraction at 1.49 Å resolution. Released 3 Jul 2024.
Explore 9FA6 in 3D Show helices and sheets RCSB PDB PDBe
9FA6 contains 24 α-helices and 27 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 41 | 1 | 1 |
| β-strand | 45-46 | 2 | 2 |
| β-strand | 54-57 | 4 | 2 |
| β-strand | 64 | 1 | 1 |
| α-helix | 65-66 | 2 | |
| α-helix | 68 | 1 | |
| α-helix | 70-72 | 3 | |
| β-strand | 75-82 | 8 | 3 |
| β-strand | 89-94 | 6 | 3 |
| β-strand | 96 | 1 | 3 |
| β-strand | 105-116 | 12 | 3 |
| α-helix | 117 | 1 | |
| β-strand | 119-123 | 5 | 4 |
| α-helix | 126-134 | 9 | |
| α-helix | 137-148 | 12 | |
| β-strand | 157-162 | 6 | 4 |
| α-helix | 190 | 1 | |
| α-helix | 191-196 | 6 | |
| α-helix | 197-206 | 10 | |
| α-helix | 210-211 | 2 | |
| β-strand | 212-217 | 6 | 4 |
| α-helix | 222-224 | 3 | |
| β-strand | 225 | 1 | 5 |
| β-strand | 236 | 1 | 5 |
| α-helix | 243-261 | 19 | |
| β-strand | 268-270 | 3 | 4 |
| α-helix | 275-279 | 5 | |
| α-helix | 292-298 | 7 | |
| α-helix | 299-303 | 5 | |
| α-helix | 304-308 | 5 | |
| β-strand | 316-323 | 8 | 4 |
| α-helix | 324-326 | 3 | |
| α-helix | 329-335 | 7 | |
| α-helix | 338-341 | 4 | |
| β-strand | 346-352 | 7 | 4 |
| α-helix | 360-364 | 5 | |
| α-helix | 365-369 | 5 | |
| β-strand | 374-381 | 8 | 4 |
| α-helix | 396-411 | 16 | |
| β-strand | 414-421 | 8 | 4 |
| β-strand | 424 | 1 | 2 |
| β-strand | 441-444 | 4 | 2 |
| α-helix | 445-447 | 3 | |
| β-strand | 449-452 | 4 | 2 |
| α-helix | 454-463 | 10 | |
| β-strand | 471-477 | 7 | 3 |
| β-strand | 484-489 | 6 | 3 |
| β-strand | 495-501 | 7 | 3 |
| β-strand | 507-513 | 7 | 3 |
| β-strand | 517-523 | 7 | 3 |
| β-strand | 527-533 | 7 | 3 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | A | protein | 546 | Homo sapiens | P04062 (AlphaFold model) |
>9FA6_1 Lysosomal acid glucosylceramidase (chains A) MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNAT YCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGF GGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDD FQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQP GDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIA RDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAK ATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDW NLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQK NDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQHHHH HHHHHH
| ID | Name | Formula | Copies |
|---|---|---|---|
| NAG | 2-acetamido-2-deoxy-beta-D-glucopyranose | C8 H15 N O6 | 1 |
| A1IBE | ~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide | C9 H13 F N2 O3 S | 2 |
| A1IBG | ~{N}-[(2~{R})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide | C9 H13 F N2 O3 S | 1 |
Water and common crystallization additives (K, SO4) are not listed.
Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. Palmer, N., Agnew, C., Benn, C. et al. J Med Chem (2024) 67:11168-11181. DOI 10.1021/acs.jmedchem.4c00702 · PubMed
Other PDB entries of the same protein (UniProt P04062 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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