Structure of PDB 1i2b Chain A Binding Site BS03

Receptor Information

>1i2b Chain A (length=392) Species: 3702 (Arabidopsis thaliana)

GSRVMVIGGDGYCGWATALHLSKKNYEVCIVDNLVRRLFDHQLGLESLTP
IASIHDRISRWKALTGKSIELYVGDICDFEFLAESFKSFEPDSVVHFGEQ
RSAPYSMIDRSRAVYTQHNNVIGTLNVLFAIKEFGEECHLVKLGAMGEYG
TPNIDIEEGYITITHNGRTDTLPYPKQASSFYHLSKVHDSHNIAFTCKAW
GIRATDLNQGVVYGVKTDETEMHEELRNRLDYDAVFGTALNRFCVQAAVG
HPLTVYGKGGQTRGYLDIRDTVQCVEIAIANPAKAGEFRVFNQFTEQFSV
NELASLVTKAGSKLGLDVKKMTVPNPRVEAEEHYYNAKHTKLMELGLEPH
YLSDSLLDSLLNFAVQFKDRVDTKQIMPSVSWKKIGVKTKSM

Ligand information

• Ligand ID: USQ
• InChI: InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
• InChIKey: FQANCGQCBCUSMI-JZMIEXBBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CS(=O)(=O)O)O)O)O)O)O
  ACDLabs 10.04: O=P(OC1OC(C(O)C(O)C1O)CS(=O)(=O)O)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
  CACTVS 3.341: O[C@H]1[C@H](O)[C@@H](C[S](O)(=O)=O)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1O
  CACTVS 3.341: O[CH]1[CH](O)[CH](C[S](O)(=O)=O)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O
• Formula: C15 H24 N2 O19 P2 S
• Name: SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE
• DrugBank: DB02554
• ZINC: ZINC000008419260
• PDB chain: 1i2b Chain A Residue 2402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i2b Characterization of the Active Site of UDP-sulfoquinovose Synthase: Formation of the Sulfonic Acid Product in the Crystalline State
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): R101 A145 M146 G147 Y182 T238 A239 R242 T254 Y256 Q261 V300 R327 E329
• Binding residue (residue number reindexed from 1): R101 A145 M146 G147 Y182 T238 A239 R242 T254 Y256 Q261 V300 R327 E329
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): A145 I154 D155 I156 S180 Y182 H183 K186
• Catalytic site (residue number reindexed from 1): A145 I154 D155 I156 S180 Y182 H183 K186
• Enzyme Commision number: 3.13.1.1: UDP-sulfoquinovose synthase.

External links

• PDB: RCSB:1i2b, PDBe:1i2b, PDBj:1i2b
• PDBsum: 1i2b
• UniProt: O48917|SQD1_ARATH UDP-sulfoquinovose synthase, chloroplastic (Gene Name=SQD1)