Structure of PDB 7fap Chain A Binding Site BS06

Receptor Information

>7fap Chain A (length=1236) Species: 36329 (Plasmodium falciparum 3D7)

IDQSLKADPSEVQYYGGYYLRKNICKIGTNDPCDRPPYGDNDQRQRMCIN
NLEKLNVDKIRDKHAFLADVLLTARNEGERIVQNHPDTNSSNVCNALERS
FADIADIIRGTDLWNLEQNLKQMFAKIRENKVLQDQNYRKLREDWWNANR
QKVWEVITCGARSNDLLIKRGWRTSGKEKVPTKLDYVPQFLRWLTEWIED
FYREKQNLIDDMERHTSYCSTCKDKCKKYCECVKKWKSEWENQKNNKNWI
WKKSSGKEGGLQKEYANTIGLPPRTQSLCLVVCLDEKGKKTQELKNIRTN
SELLKEWIIAAFHEGKNLKPSHEKKNDDNGKKLCKALEYSFADYGDLIKG
TSIWDNEYTKDLELNLQKIFGKLFRKYDELRESWWNTNKKYIWLAMKHGP
TIDLIPQYLRFLQEWVEHFCKQRQEKVKPVIENCKSCECKTECKNKCEVY
KKFIEDCKGGDGTAGSSWVKRWDQIYKRYSKYIEDAKRNRKAGTKNCGNA
AENKCVQSDIDSFFKHLIDIGLTTPSSYLSIVLDDNICGADKAPWTTYTT
AVVVNVPSPLGNTPHGYKYACQCKIPTNEETCDDMNQWSNDNYELCKYNG
VDVKPTTVRSNSSKLDDKDVTFFNLFEQWNKEIQYQIEQYMTNCKEKCKC
YSLWIEKINDQWDKQKDNYNKFQRKQIYDVVSLSNFLFFSCWEEYIQKYF
NGDWGSDTFEFLIKKCGNDSGDGETIFSEKLNNAEKKCKENESTCIPPRT
QNLCVGELNAIQKETELLYEYHDKNGLPKGFCHAVQRSFIDYKNMIYIGK
LQEDIKKIINAWWKGIEGEMWDAVRCAITKINKKQKEWSEQFCIERLQYE
KNIRDAGDCKRKCEEYKKYISEKKQEWDKQKTKYENKYVFDFIFNDNIEY
KTYYPYGSLCHEKGNDRTWSKKYIKEGVYVPPRRQQLCLYELFPIIIKNK
NDITNAKKELLETLQIVAEREAYYLWKQYHAHNDTTYLAHKKACCAIRGS
FYDLEDIIKGNDLVHDEYTKYIDSKLNEIFDSSNKNDIETKRARTDWWEN
EAIRQLVWDAMQSGVRKAIDEEKEKKKPNENFPPCMGVQHIGIAKPQFIR
WLEEWTNEFCEKYTKYFEDMKSNCNIECKKACANYTNWLNPKRIEWNGMS
NYYNKIYRKSNKESEDGKDYSMIMEPTVIDYLNKRCNGEINGNYICCSCK
NIGENSTSGTVKMKCTEVYLEHVEEQLKEIDNAIKD

Ligand information

• Ligand ID: ASG
• InChI: InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
• InChIKey: WHCJUIFHMJFEFZ-UIAUGNHASA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
  ACDLabs 10.04: O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
  CACTVS 3.341: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
• Formula: C8 H15 N O9 S
• Name: 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
  2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
  N-acetyl-4-O-sulfo-beta-D-galactosamine;
  2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-galactose
• DrugBank: DB01872
• ZINC: ZINC000013513371
• PDB chain: 7fap Chain B Residue 10

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fap The molecular mechanism of cytoadherence to placental or tumor cells through VAR2CSA from Plasmodium falciparum.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): K561 G823
• Binding residue (residue number reindexed from 1): K252 G465
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046789 host cell surface receptor binding

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:7fap, PDBe:7fap, PDBj:7fap
• PDBsum: 7fap
• PubMed: 34663782
• UniProt: Q8I639