Structure of PDB 3g3r Chain A Binding Site BS01

Receptor Information

>3g3r Chain A (length=286) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VRQTTKYWVHPDNITELKLIILKHLPVLVFNTNKEFEREDSAITSIYFDN
ENLDLYYGRLRKDEGAEAHRLRWYGGMSTDTIFVERKTHREDWTGEKSVK
ARFALKERHVNDFLKGKYTVDQVFAKMRKEGKKPMNEIENLEALASEIQY
VMLKKKLRPVVRSFYNRTAFQLPGDARVRISLDTELTMVREDNFDGVDRT
HKNWRRTDIGVDWPFKQLDDKDICRFPYAVLEVKLQTQLGQEPPEWVREL
VGSHLVEPVPKFSKFIHGVATLLNDKVDSIPFWLPQ

Ligand information

Ligand ID

ANP

InChI

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

InChIKey

PVKSNHVPLWYQGJ-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N

Formula

C10 H17 N6 O12 P3

Name

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

PDB chain

3g3r Chain A Residue 1000 [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	3g3r Catalytic core of a membrane-associated eukaryotic polyphosphate polymerase.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	R264 R266 K281 K294 Y359 R361 E426 S457 K458
Binding residue (residue number reindexed from 1)	R70 R72 K87 K100 Y165 R167 E232 S263 K264
Annotation score	3
Binding affinity	MOAD: Kd=0.33uM PDBbind-CN: -logKd/Ki=6.48,Kd=0.33uM

Enzymatic activity

Enzyme Commision number

2.7.4.1: ATP-polyphosphate phosphotransferase.

External links

PDB	RCSB:3g3r, PDBe:3g3r, PDBj:3g3r
PDBsum	3g3r
PubMed	19390046
UniProt	P47075\|VTC4_YEAST Vacuolar transporter chaperone complex subunit 4 (Gene Name=VTC4)

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