Structure of PDB 5mlh Chain A Binding Site BS02

Receptor Information
>5mlh 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 IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain5mlh Chain A Residue 404 [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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PDB5mlh A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		G33 T35 G36 I37 A62 R63 R64 C80 D81 I82 T105 W106 Q143 T144 Y179 G204 I206 S213 M214 M215
Binding residue
(residue number reindexed from 1)		G8 T10 G11 I12 A37 R38 R39 C55 D56 I57 T80 W81 Q118 T119 Y154 G179 I181 S188 M189 M190
Annotation score3
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:5mlh, PDBe:5mlh, PDBj:5mlh
PDBsum5mlh
PubMed30287897
UniProtD6N9X1

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