Structure of PDB 1fmc Chain A Binding Site BS01

Receptor Information
>1fmc Chain A (length=255) 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
VQELN
Ligand information
Ligand IDCHO
InChIInChI=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
InChIKeyGHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[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 1.7.6C[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 1.7.6CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
ACDLabs 12.01O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.370C[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
FormulaC26 H43 N O5
NameGLYCOCHENODEOXYCHOLIC ACID
ChEMBLCHEMBL1552
DrugBankDB02123
ZINCZINC000003914812
PDB chain1fmc Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fmc Crystal structures of the binary and ternary complexes of 7 alpha-hydroxysteroid dehydrogenase from Escherichia coli.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G98 G99 S146 A148 N151 Y159 A196 L197 Q252
Binding residue
(residue number reindexed from 1)		G98 G99 S146 A148 N151 Y159 A196 L197 Q252
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:1fmc, PDBe:1fmc, PDBj:1fmc
PDBsum1fmc
PubMed8672472
UniProtP0AET8|HDHA_ECOLI 7alpha-hydroxysteroid dehydrogenase (Gene Name=hdhA)

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