Structure of PDB 7f95 Chain A Binding Site BS01

Receptor Information

>7f95 Chain A (length=756)

QWPAPLANGGKSWASAFKKAKATVTEMTVEELANITSGVIGLCSGVTGAV
TRLGIPEFCLQDGPIGPRGVHGSSQFPAGLTVAATWDRTLMYARARGMGQ
EFHDQGVHLALAPVTGGPLGRTPLNGRGWEGTFADPYACGEASYLSVKGL
TDAGVATVSKHWIAYEQETSRNLYIDIDGVSQADIQLPISSNVDDLTMHE
LYMWSFAEAVRAGTNHIMCSYNRINNTHSCSNAKGLNQLLKTELNFQGGV
VSDWGGQWDSVPAAENGLDVAMPGKGFLGALGDFWGATLVELINNGTVSE
DLVRDKAVRILTGYYYLGQDTNPPPPFVYNTIGAPTLNATSGYRNVRKPG
TAELIKEIGSASVTLLKNTGSLPLKHPQRIAVLGNDATYNVLGPNACGLA
NSACDIDNLNGTLTTGGGSGSALSPYTITPLEALQKRAIEDNAEIAAVVA
NSNTTTGAEDAIAALLPDADVTFVFLNRYSEEGADAPDFSLGGDGDNLMD
LAVTYSSNVVVVIHTTGVVDIEKWADNPNVTAILVAYLPGQEAGNSLVPV
LYGDVAPSGKLPWTWGKSIDDYVPNGVVYTDAYSPQSNFTEGVFIDYRWF
DKMGITPRYEFGFGLSYTTFTYSNLIVDHGRWAKDYSSVMETAEPFAEWD
GTNSLYDVIFTVFATITNTGNLTGSEVAQLYISIPGDNQPVRQLRGFDKI
KDLPVGDSAVVTFPIRRKDVSSWSVVDQLWYVPNGDFLISVGGSSRDLPL
NTTWTP

Ligand information

• Ligand ID: BKR
• InChI: InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
• InChIKey: TYLVGQKNNUHXIP-MHHARFCSSA-N
• SMILES:
  CACTVS 3.385: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C
  CACTVS 3.385: CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C([CH](O)C3=O)C5(C)C)C
  OpenEye OEToolkits 2.0.6: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)O
  ACDLabs 12.01: O=C(NC(C(O)C(OC3C(C)=C4C(C(C2(C(O)CC1OCC1(OC(=O)C)C2C(C(C3)(C4(C)C)O)OC(c5ccccc5)=O)C)=O)O)=O)c6ccccc6)c7ccccc7
  OpenEye OEToolkits 2.0.6: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)O
• Formula: C45 H49 N O13
• Name: Deacetyltaxol
• ChEMBL: CHEMBL302324
• ZINC: ZINC000094303247
• PDB chain: 7f95 Chain A Residue 906

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7f95 Bifunctional xylosidase/glucosidase LXYL with intermediate substrate xylose
• Resolution: Å
• Binding residue (original residue number in PDB): L220 W301 F324 L328 T383 S466
• Binding residue (residue number reindexed from 1): L173 W254 F277 L281 T336 S419
• Annotation score: 1

External links

• PDB: RCSB:7f95, PDBe:7f95, PDBj:7f95
• PDBsum: 7f95