Structure of PDB 1ahi Chain B Binding Site BS01
Receptor Information
>1ahi Chain B (length=255) Species:
562
(Escherichia coli) [
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MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANH
VVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGG
PKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITSMAAE
NKNINMTSYASSKAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSV
ITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGG
VQELN
Ligand information
Ligand ID
CHO
InChI
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKey
GHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES
Software
SMILES
CACTVS 3.370
C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.7.6
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
OpenEye OEToolkits 1.7.6
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
ACDLabs 12.01
O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.370
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Formula
C26 H43 N O5
Name
GLYCOCHENODEOXYCHOLIC ACID
ChEMBL
CHEMBL1552
DrugBank
DB02123
ZINC
ZINC000003914812
PDB chain
1ahi Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
1ahi
Crystal structures of the binary and ternary complexes of 7 alpha-hydroxysteroid dehydrogenase from Escherichia coli.
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
G99 S146 N151 Y159 A196 L197 Q252 L254
Binding residue
(residue number reindexed from 1)
G99 S146 N151 Y159 A196 L197 Q252 L254
Annotation score
4
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1ahi
,
PDBe:1ahi
,
PDBj:1ahi
PDBsum
1ahi
PubMed
8672472
UniProt
P0AET8
|HDHA_ECOLI 7alpha-hydroxysteroid dehydrogenase (Gene Name=hdhA)
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