Structure of PDB 6gbn Chain B Binding Site BS03

Receptor Information
>6gbn Chain B (length=435) Species: 269798 (Cytophaga hutchinsonii ATCC 33406) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVDTFVKHKVKDISLAAWGRKEIELAEAEMPGLMSIRKEFGPSKPLKGAR
VAGCLHMTIQTAVLIETLIELGAEVTWSSCNIFSTQDHAAAAIAAAGISV
YAWKGMNEEEFDWCIEQTLFFGEDRKPLNMILDDGGDLTNMVLDRFPELV
KDIRGISEETTTGVLRLKDRERNGSLVLPAININDSVTKSKFDNKYGCKE
SLVDSIRRATDVMMAGKVAVVAGYGDVGKGSAASLRGAGARVIVTEIDPI
CALQAAMDGYEVKKMADAVKRADIVVTATGNKNIITGEHFKAMRDKVIVC
NIGHFDNEIDMAWLNKTYGSTKVTVKPQVDIYNVDGHDVIILAEGRLVNL
GCATGHPSFVMSSSFSNQVIAQLELWENSSKYENKVYTLPKSLDEKVARL
HLSKIDVELDILSADQAAYIGVTVDGPYKNDEYRY
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 chain6gbn Chain B Residue 502 [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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PDB6gbn Crystal structure of S-adenosyl-L-homocysteine hydrolase from Cytophaga hutchinsonii, a case of combination of crystallographic and non-crystallographic symmetry.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		T160 T161 T162 N194 G225 D226 V227 E246 I247 T279 N281 I284 I302 G303 H304 N349 H356
Binding residue
(residue number reindexed from 1)		T160 T161 T162 N194 G225 D226 V227 E246 I247 T279 N281 I284 I302 G303 H304 N349 H356
Annotation score4
External links