Structure of PDB 1qrr Chain A Binding Site BS01

Receptor Information
>1qrr Chain A (length=390) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRVMVIGGDGYCGWATALHLSKKNYEVCIVDNLVRRLFDHQLGLESLTPI
ASIHDRISRWKALTGKSIELYVGDICDFEFLAESFKSFEPDSVVHFGEQR
SAPYSMIDRSRAVYTQHNNVIGTLNVLFAIKEFGEECHLVKLGTMGEYGT
PNIDIEEGYITITHNGRTDTLPYPKQASSFYHLSKVHDSHNIAFTCKAWG
IRATDLNQGVVYGVKTDETEMHEELRNRLDYDAVFGTALNRFCVQAAVGH
PLTVYGKGGQTRGYLDIRDTVQCVEIAIANPAKAGEFRVFNQFTEQFSVN
ELASLVTKAGSKLGLDVKKMTVPNPRVEAEEHYYNAKHTKLMELGLEPHY
LSDSLLDSLLNFAVQFKDRVDTKQIMPSVSWKKIGVKTKS
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 chain1qrr 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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PDB1qrr Crystal structure of SQD1, an enzyme involved in the biosynthesis of the plant sulfolipid headgroup donor UDP-sulfoquinovose.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G8 G11 Y12 C13 D32 N33 L34 V35 R36 D75 I76 F97 G98 R101 N119 L143 Y182 K186 Q209 G210 V212
Binding residue
(residue number reindexed from 1)		G7 G10 Y11 C12 D31 N32 L33 V34 R35 D74 I75 F96 G97 R100 N118 L142 Y181 K185 Q208 G209 V211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T145 I154 D155 I156 S180 Y182 H183 K186
Catalytic site (residue number reindexed from 1) T144 I153 D154 I155 S179 Y181 H182 K185
Enzyme Commision number 3.13.1.1: UDP-sulfoquinovose synthase.
External links
PDB RCSB:1qrr, PDBe:1qrr, PDBj:1qrr
PDBsum1qrr
PubMed10557279
UniProtO48917|SQD1_ARATH UDP-sulfoquinovose synthase, chloroplastic (Gene Name=SQD1)

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