Structure of PDB 4w4s Chain A Binding Site BS01

Receptor Information

>4w4s Chain A (length=270) Species: 224911 (Bradyrhizobium diazoefficiens USDA 110) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MIQTERAVQQVLEWGRSLTGFADEHAVEAVRGGQYILQRIHPSLRGTSAR
TGRDPQDETLIVTFYRELALLFWLDDCNDLGLISPEQLAAVEQALGQGVP
CALPGFEGCAVLRASLATLAYDRRDYAQLLDDTRCYSAALRAGHAQAVAA
ERWSYAEYLHNGIDSIAYANVFCCLSLLWGLDMATLRARPAFRQVLRLIS
AIGRLQNDLHDNAVILLLQRYPAMPVVEFLNDELAGHTRMLHRVMAEERF
PAPWGPLIEAMAAIRVQYYR

Ligand information

Ligand ID

B29

InChI

InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)

InChIKey

BYVXAUZOTGITQZ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

Formula

C20 H18 O8 P2

Name

[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID;
[2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

PDB chain

4w4s Chain A Residue 401 [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	4w4s Structure, function and inhibition of ent-kaurene synthase from Bradyrhizobium japonicum.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	I36 L68 L71 F72 D75 S165 I166 A167 R204 N207 I275 Y280 R281
Binding residue (residue number reindexed from 1)	I36 L68 L71 F72 D75 S165 I166 A167 R204 N207 I264 Y269 R270
Annotation score	1
Binding affinity	MOAD: ic50=9.5uM PDBbind-CN: -logKd/Ki=5.02,IC50=9.5uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4w4s, PDBe:4w4s, PDBj:4w4s
PDBsum	4w4s
PubMed	25269599
UniProt	Q45222\|Y2150_BRADU Uncharacterized protein blr2150 (Gene Name=blr2150)

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