Structure of PDB 4dsh Chain B Binding Site BS01

Receptor Information

>4dsh Chain B (length=465) Species: 5693 (Trypanosoma cruzi)

TPKIVIIGAGPTGLGAAVRLTELGYKNWHLYECNDTPGGLSRSFLDENGF
TWDLGGHVIFSHYQYFDDVMDWAVQGWNVLQRESWVWVRGRWVPYPFQNN
IHRLPEQDRKRCLDELVRSHARTYTEPPNNFEESFTRQFGEGIADIFMRP
YNFKVWAVPPCLMSTEWVEERVAPVDLERIRRNIQENRDDLGWGPNATFR
FPQRGGTGIIYQAIKEKLPSEKLTFNSGFQAIAIDADAKTITFSNGEVVS
YDYLISTVPFDNLLRMTKGTGFKGYDEWPAIADKMVYSSTNVIGIGVKGT
PPPHLKTACWLYFPEDTSPFYRATVFSNYSKYNVPEGHWSLMLEVSESKY
KPVNHSTLIEDCIVGCLASNLLLPEDLLVSKWHYRIEKGYPTPFIGRNNL
LEKAQPELMSRCIYSRGRFGAWRYEVGNQDHSFMQGVEAIDHVLGLATEE
TTVANPGRVNTHFGL

Ligand information

• Ligand ID: FDA
• InChI: InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: YPZRHBJKEMOYQH-UYBVJOGSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  CACTVS 3.341: Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
• Formula: C27 H35 N9 O15 P2
• Name: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
• ZINC: ZINC000095099885
• PDB chain: 4dsh Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dsh Crystal Structures of Trypanosoma cruzi UDP-Galactopyranose Mutase Implicate Flexibility of the Histidine Loop in Enzyme Activation.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): I12 G13 G15 P16 T17 E37 C38 G44 L45 S46 L59 G61 H62 V63 Q235 A236 V263 G422 R423 G432 N433 Q434 S437
• Binding residue (residue number reindexed from 1): I7 G8 G10 P11 T12 E32 C33 G39 L40 S41 L54 G56 H57 V58 Q230 A231 V258 G417 R418 G427 N428 Q429 S432
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.4.99.9: UDP-galactopyranose mutase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4dsh, PDBe:4dsh, PDBj:4dsh
• PDBsum: 4dsh
• PubMed: 22646091
• UniProt: Q4E1W2