Structure of PDB 6gsd Chain A Binding Site BS02

Receptor Information
>6gsd Chain A (length=364) Species: 29818 (Plantago major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVALIVGVTGIVGNSLAEILPLADTPSGPWKVYGVARRPRPAWNEDNPI
NYIRCDISDPKDTQEKLSPLTDITHVFYVTWANRSTEVERCEANGKMLKN
VLDVVIPNCPDLKHISLQTGRKHYVGPFELIGKIETHDPPFTEDLPRLKF
DNFYYTQEDLLFEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYA
AICKHEGKVLRFPGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFN
VSNGDVFKWKHFWKVLAEQFGVECGEYEEGENLKLQDLMKGKEPVWEEIV
RENGLASTNLEDVAVWWFSDAVLDIPCPLDSMNKSKEHGFLGFRNSKNSF
ISWIDKAKAYKIVP
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 chain6gsd Chain A Residue 402 [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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PDB6gsd A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G33 T35 G36 I37 R63 I82 V104 T105 W106 Q143 T144 Y179 P203 G204 I206 S213 M214 M215
Binding residue
(residue number reindexed from 1)		G8 T10 G11 I12 R38 I57 V79 T80 W81 Q118 T119 Y154 P178 G179 I181 S188 M189 M190
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.145: 3beta-hydroxy-Delta(5)-steroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003854 3-beta-hydroxy-delta5-steroid dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors

View graph for
Molecular Function
External links
PDB RCSB:6gsd, PDBe:6gsd, PDBj:6gsd
PDBsum6gsd
PubMed30287897
UniProtD6N9X1

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