Structure of PDB 8jnw Chain B Binding Site BS03

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

UW0

InChI

InChI=1S/C19H24NO5P/c21-19(20(22)15-7-10-16-8-3-1-4-9-16)14-13-18(26(23,24)25)17-11-5-2-6-12-17/h1-6,8-9,11-12,18,22H,7,10,13-15H2,(H2,23,24,25)/t18-/m0/s1

InChIKey

RTIJODKNBIFSGN-SFHVURJKSA-N

SMILES

Software	SMILES
CACTVS 3.385	ON(CCCc1ccccc1)C(=O)CC[CH](c2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCN(C(=O)CC[C@@H](c2ccccc2)P(=O)(O)O)O
CACTVS 3.385	ON(CCCc1ccccc1)C(=O)CC[C@@H](c2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCN(C(=O)CCC(c2ccccc2)P(=O)(O)O)O

Formula

C19 H24 N O5 P

Name

[(1~{S})-4-oxidanylidene-4-[oxidanyl(3-phenylpropyl)amino]-1-phenyl-butyl]phosphonic acid

ChEMBL

DrugBank

ZINC

PDB chain

8jnw Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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)	D231 S232 E233 S269 S270 W296 M298 S306 N311 K312 C338 H341 P358 D359 M360
Binding residue (residue number reindexed from 1)	D156 S157 E158 S194 S195 W221 M223 S231 N236 K237 C263 H266 P283 D284 M285
Annotation score	1

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)

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