Structure of PDB 4gqy Chain B Binding Site BS02

Receptor Information

>4gqy Chain B (length=135) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GYTVGDFMTPRQNLHVVKPSTSVDDALELLVEKKVTGLPVIDDNWTLVGV
VSDYDLLALDFNELQKLISKTYGKVVGDLMTPSPLVVRDSTNLEDAARLL
LETKFRRLPVVDADGKLIGILTRGNVVRAALQIKR

Ligand information

Ligand ID

AMP

InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

UDMBCSSLTHHNCD-KQYNXXCUSA-N

SMILES

Software	SMILES
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

Formula

C10 H14 N5 O7 P

Name

ADENOSINE MONOPHOSPHATE

PDB chain

4gqy Chain B Residue 301 [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	4gqy Change in single cystathionine beta-synthase domain-containing protein from a bent to flat conformation upon adenosine monophosphate binding
Resolution	2.193 Å
Binding residue (original residue number in PDB)	S127 D130 T178 P181 L182 F202 R203 R204
Binding residue (residue number reindexed from 1)	S52 D55 T81 P84 L85 F105 R106 R107
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4gqy, PDBe:4gqy, PDBj:4gqy
PDBsum	4gqy
PubMed	23664870
UniProt	Q9C5D0\|CBSX2_ARATH CBS domain-containing protein CBSX2, chloroplastic (Gene Name=CBSX2)

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