Structure of PDB 8jnw Chain B Binding Site BS01

Receptor Information

>8jnw Chain B (length=411) Species: 137071 (Plasmodium falciparum HB3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

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

Software	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

PDB chain

8jnw Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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 D182 Q185 A203 N204 K205 W296
Binding residue (residue number reindexed from 1)	G9 T11 G12 S13 I14 Y38 V39 N40 K41 S42 H61 G105 I106 D107 Q110 A128 N129 K130 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)

[Back to BioLiP]