Structure of PDB 1i2b Chain A Binding Site BS01

Receptor Information
>1i2b Chain A (length=392) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRVMVIGGDGYCGWATALHLSKKNYEVCIVDNLVRRLFDHQLGLESLTP
IASIHDRISRWKALTGKSIELYVGDICDFEFLAESFKSFEPDSVVHFGEQ
RSAPYSMIDRSRAVYTQHNNVIGTLNVLFAIKEFGEECHLVKLGAMGEYG
TPNIDIEEGYITITHNGRTDTLPYPKQASSFYHLSKVHDSHNIAFTCKAW
GIRATDLNQGVVYGVKTDETEMHEELRNRLDYDAVFGTALNRFCVQAAVG
HPLTVYGKGGQTRGYLDIRDTVQCVEIAIANPAKAGEFRVFNQFTEQFSV
NELASLVTKAGSKLGLDVKKMTVPNPRVEAEEHYYNAKHTKLMELGLEPH
YLSDSLLDSLLNFAVQFKDRVDTKQIMPSVSWKKIGVKTKSM
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1i2b Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1i2b Characterization of the Active Site of UDP-sulfoquinovose Synthase: Formation of the Sulfonic Acid Product in the Crystalline State
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G8 G11 Y12 C13 D32 N33 L34 R36 D75 F97 G98 R101 N119 L143 Y182 K186 Q209 G210 V212
Binding residue
(residue number reindexed from 1)		G8 G11 Y12 C13 D32 N33 L34 R36 D75 F97 G98 R101 N119 L143 Y182 K186 Q209 G210 V212
Annotation score1
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
PDBsum1i2b
PubMed
UniProtO48917|SQD1_ARATH UDP-sulfoquinovose synthase, chloroplastic (Gene Name=SQD1)

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