Structure of PDB 8jnw Chain A Binding Site BS01

Receptor Information

>8jnw Chain A (length=411) Species: 137071 (Plasmodium falciparum HB3)

KPINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQA
REFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSID
KIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNA
KIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQ
NLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDV
DYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIK
TNLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEI
ANNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAK
DKATDIYNKHN

Ligand information

• Ligand ID: NDP
• InChI: InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 8jnw Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jnw Reverse N -Substituted Hydroxamic Acid Derivatives of Fosmidomycin Target a Previously Unknown Subpocket of 1-Deoxy-d-xylulose 5-Phosphate Reductoisomerase (DXR).
• Resolution: 1.44 Å
• Binding residue (original residue number in PDB): G84 T86 G87 S88 I89 Y113 V114 N115 K116 S117 H136 G180 I181 Q185 A203 N204 K205 E206 W296
• Binding residue (residue number reindexed from 1): G9 T11 G12 S13 I14 Y38 V39 N40 K41 S42 H61 G105 I106 Q110 A128 N129 K130 E131 W221
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.

External links

• PDB: RCSB:8jnw, PDBe:8jnw, PDBj:8jnw
• PDBsum: 8jnw
• PubMed: 38647213
• UniProt: Q8IKG4|DXR_PLAF7 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)