Structure of PDB 1ahh Chain B Binding Site BS01

Receptor Information
>1ahh Chain B (length=253) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANH
VVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGG
PKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITSMAAE
NKNINMTSYASSKAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSV
ITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGG
VQE
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 chain1ahh Chain B Residue 256 [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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PDB1ahh Crystal structures of the binary and ternary complexes of 7 alpha-hydroxysteroid dehydrogenase from Escherichia coli.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G18 I23 D42 I43 D68 I69 N95 I144 K163 P189 G190 I192
Binding residue
(residue number reindexed from 1)		G18 I23 D42 I43 D68 I69 N95 I144 K163 P189 G190 I192
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G22 S146 M156 Y159 K163
Catalytic site (residue number reindexed from 1) G22 S146 M156 Y159 K163
Enzyme Commision number 1.1.1.159: 7alpha-hydroxysteroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0008709 cholate 7-alpha-dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0051287 NAD binding
GO:0106281 chenodeoxycholate 7-alpha-dehydrogenase (NAD+) activity
Biological Process
GO:0016042 lipid catabolic process
GO:0030573 bile acid catabolic process
Cellular Component
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ahh, PDBe:1ahh, PDBj:1ahh
PDBsum1ahh
PubMed8672472
UniProtP0AET8|HDHA_ECOLI 7alpha-hydroxysteroid dehydrogenase (Gene Name=hdhA)

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