Structure of PDB 6jkp Chain B Binding Site BS01

Receptor Information
>6jkp Chain B (length=376) Species: 1447716 (Bifidobacterium catenulatum PV20-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMLWDYAQPVTIRFGKGRAMEIKDIAEAMGLHDGIMVTPKFFVDSGEAQR
LIDASDGAVSTVFTDFSPNPDVTEVDACAEIIRKNHCEFVVAMGGGSAMD
VSKAAASICLTDDSIADYHGTGKAMPQKHLPIIALPTTAGTGSEVTCVSV
LTNRKLGKKAPIVSDGFFPSVAIVDPELTYSVPPKITASTGMDVLSQAIE
GFWSKGHQPICDSCAAHAAKLVFKYLPIAVAEPHNEEAREKMCEASVIAG
LAFTLPKTTSSHACSFPLTNIHGIPHGEACGLTLDYFARINKDAQHGRVQ
EFARGIGFKDVDAMADAIHDLKVRIGMRTGLKDLNLTEEQIADLVRISRH
PNLYNNPVEITDDMLDTMYHYLASTD
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 chain6jkp Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6jkp Identification and characterization of a new sulfoacetaldehyde reductase from the human gut bacteriumBifidobacterium kashiwanohense.
Resolution3.008 Å
Binding residue
(original residue number in PDB)		F40 F41 G94 G95 S96 T136 T137 T140 S142 S180 V181 I185 H275
Binding residue
(residue number reindexed from 1)		F41 F42 G95 G96 S97 T137 T138 T141 S143 S181 V182 I186 H276
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6jkp, PDBe:6jkp, PDBj:6jkp
PDBsum6jkp
PubMed31123167
UniProtA0A0A7I0A5

[Back to BioLiP]