Structure of PDB 4is3 Chain B Binding Site BS01

Receptor Information
>4is3 Chain B (length=249) Species: 29347 ([Clostridium] scindens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLVQDKVTIITGGTRGIGFAAAKIFIDNGAKVSIFGETQEEVDTALAQL
KELYPEEEVLGFAPDLTSRDAVMAAVGQVAQKYGRLDVMINNAGITSNNV
FSRVSEEEFKHIMDINVTGVFNGAWCAYQCMKDAKKGVIINTASVTGIFG
SLSGVGYPASKASVIGLTHGLGREIIRKNIRVVGVAPGVVNTDMTNGNPP
EIMEGYLKALPMKRMLEPEEIANVYLFLASDLASGITATTVSVDGAYRP
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 chain4is3 Chain B Residue 300 [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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PDB4is3 Crystal structure of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 in complex with a putative NAD(+)-OH- adduct at 2.0 A resolution
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G13 T15 R16 G17 I18 E38 N92 A93 G94 I115 T142 S144 Y157 K161 P187 V189 V190 T192 M194 T195
Binding residue
(residue number reindexed from 1)		G13 T15 R16 G17 I18 E38 N92 A93 G94 I115 T142 S144 Y157 K161 P187 V189 V190 T192 M194 T195
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 E108 S144 Y157 K161
Catalytic site (residue number reindexed from 1) G17 E108 S144 Y157 K161
Enzyme Commision number 1.1.1.395: 3alpha-hydroxybile acid CoA 3-dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0032052 bile acid binding
GO:0033764 steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0033792 3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase activity
GO:0070403 NAD+ binding
Biological Process
GO:0006699 bile acid biosynthetic process
GO:0008202 steroid metabolic process
GO:0008206 bile acid metabolic process
GO:0030573 bile acid catabolic process
GO:0051289 protein homotetramerization
GO:1903412 response to bile acid
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4is3, PDBe:4is3, PDBj:4is3
PDBsum4is3
PubMed
UniProtP19337|BAIA2_CLOSV 3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase 2 (Gene Name=baiA2)

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