Structure of PDB 7wbc Chain A Binding Site BS01

Receptor Information
>7wbc Chain A (length=250) Species: 1830 (Rhodococcus ruber) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLRGKTAVVTGGAGGIGRAVTRVFVREGARVLFVDVDDDRGRALESELT
GAGGEAKFLQADISRRESADQIRDAAVAAFGGIDILVNNAHASRQALLVE
HTPEMFELSFGTGFYPTVHLMQACYPQLKQARGSVVNFGSGSALDGMPTQ
TSYAAAKEAIRAVSRVAANEWAADGIRVNVVCPFAATEGVQAWQQAFPDR
AAAAAAKVPLQRIGDPETDIAPVVVFLASDDSKYMTGQTLMADGGSIKLR
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 chain7wbc Chain A Residue 302 [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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PDB7wbc Hydroxysteroid dehydrogenase wild-type complexed with NAD+ and (4S)-2-2-methyl-2,4-pentanediol
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G12 G16 I17 D36 V37 A61 D62 I63 N89 F138 S140 Y153 K157 P183 F184 A185 T187 G189 V190
Binding residue
(residue number reindexed from 1)		G12 G16 I17 D36 V37 A61 D62 I63 N89 F138 S140 Y153 K157 P183 F184 A185 T187 G189 V190
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7wbc, PDBe:7wbc, PDBj:7wbc
PDBsum7wbc
PubMed
UniProtA0A098BU97

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