Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T38950 | Target Info | |||
Target Name | Myeloid cell surface antigen CD33 (CD33) | ||||
Synonyms | Siglec-3; Sialic acid-binding Ig-like lectin 3; SIGLEC3; Gp67 | ||||
Target Type | Successful Target | ||||
Gene Name | CD33 | ||||
Biochemical Class | Immunoglobulin | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | 2-aminoethyl 5-{[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)acetyl]amino}-3,5,9-trideoxy-9-[(4-hydroxy-3,5-dimethylbenzene-1-carbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside | Ligand Info | |||
Canonical SMILES | CC1=CC(=CC(=C1O)C)C(=O)NCC(C(C2C(C(CC(O2)(C(=O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)OCCN)CO)O)O)O)O)NC(=O)CN5C=C(N=N5)C6CCCCC6)O)O | ||||
InChI | 1S/C42H64N6O20/c1-18-10-21(11-19(2)29(18)53)38(60)44-13-24(51)30(54)37-28(45-27(52)15-48-14-22(46-47-48)20-6-4-3-5-7-20)23(50)12-42(68-37,41(61)62)64-17-26-31(55)32(56)34(58)40(66-26)67-36-25(16-49)65-39(63-9-8-43)35(59)33(36)57/h10-11,14,20,23-26,28,30-37,39-40,49-51,53-59H,3-9,12-13,15-17,43H2,1-2H3,(H,44,60)(H,45,52)(H,61,62)/t23-,24+,25+,26+,28+,30+,31-,32-,33+,34+,35+,36+,37+,39+,40-,42+/m0/s1 | ||||
InChIKey | DQZXNLDRAKHEEK-XCGJJDHASA-N | ||||
PubChem Compound ID | 137796754 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 7AW6 The extracellular region of CD33 with bound sialoside analogue P22 | ||||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
PDB Sequence |
GFWLQVQESV
29 TVQEGLCVLV39 PCTFFHPIPY49 YDKNSPVHGY59 WFREGAIISR69 DSPVATNKLD 79 QEVQEETQGR89 FRLLGDPSRN99 NCSLSIVDAR109 RRDNGSYFFR119 MERGSTKYSY 129 KSPQLSVHVT139 DLTHRPKILI149 PGTLEPGHSK159 NLTCSVSWAC169 EQGTPPIFSW 179 LSAAPTSLGP189 RTTHSSVLII199 TPRPQDHGTN209 LTCQVKFAGA219 GVTTERTIQL 229 NVT
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PDB ID: 6D4A Cell Surface Receptor with Bound Ligand at 1.75-A Resolution | ||||||
Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [2] |
PDB Sequence |
NFWLQVQESV
29 TVQEGLCVLV39 PCTFFHPIPY49 YDKNSPVHGY59 WFREGAIISR69 DSPVATNKLD 79 QEVQEETQGR89 FRLLGDPSRN99 NCSLSIVDAR109 RRDNGSYFFR119 MERGSTKYSY 129 KSPQLSVHVT139 DLT
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PDB ID: 6D49 Cell Surface Receptor in Complex with Ligand at 1.80-A Resolution | ||||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
PDB Sequence |
GDPNFWLQVQ
26 ESVTVQEGLC36 VLVPCTFFHP46 IPYYDKNSPV56 HGYWFREGAI66 ISRDSPVATN 76 KLDQEVQEET86 QGRFRLLGDP96 SRNNCSLSIV106 DARRRDNGSY116 FFRMERGSTK 126 YSYKSPQLSV136 HVTDLT
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References | Top | ||||
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REF 1 | The extracellular region of CD33 with bound sialoside analogue P22 | ||||
REF 2 | Small Molecule Binding to Alzheimer Risk Factor CD33 Promotes Abeta Phagocytosis. iScience. 2019 Sep 27;19:110-118. |
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