Structure of PDB 1ahi Chain B Binding Site BS02

Receptor Information
>1ahi Chain B (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 IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain1ahi Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ahi 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 C67 D68 I69 N95 I144 K163 P189 I192 T194 A196
Binding residue
(residue number reindexed from 1)		G18 I23 D42 I43 C67 D68 I69 N95 I144 K163 P189 I192 T194 A196
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:1ahi, PDBe:1ahi, PDBj:1ahi
PDBsum1ahi
PubMed8672472
UniProtP0AET8|HDHA_ECOLI 7alpha-hydroxysteroid dehydrogenase (Gene Name=hdhA)

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