Structure of PDB 5gzi Chain B Binding Site BS01

Receptor Information
>5gzi Chain B (length=346) Species: 38300 (Streptomyces pristinaespiralis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METWVLGRRDVAEVVAAVGRDELMRRIIDRLTGGLAEIGRGERHLSPLRG
GLERSEPVPGIWEWMPHREPGDHITLKTVGYSPANPARFGLPTILGTVAR
YDDTTGALTALMDGVLLTALRTGAASAVASRLLARPDSHTLGLIGTGAQA
VTQLHALSLVLPLQRALVWDTDPAHRESFARRAAFTGVSVEIAEPARIAA
EADVISTATSVAVGQGPVLPDTGVREHLHINAVGADLVGKTELPLGLLER
AFVTADHPEQALREGECQQLSADRLGPQLAHLCADPAAAAGRQDTLSVFD
STGFAFEDALAMEVFLEAAAERDLGIRVGIEHHPGDALDPYALQPL
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 chain5gzi 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

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PDB5gzi Cyclodeaminase_PA
Resolution2.17 Å
Binding residue
(original residue number in PDB)		Y81 T93 I94 R121 T122 G147 A148 Q149 D170 T171 T209 S210 V211 V218 V233 A235 D236 S301 T302 G303
Binding residue
(residue number reindexed from 1)		Y81 T93 I94 R121 T122 G147 A148 Q149 D170 T171 T209 S210 V211 V218 V233 A235 D236 S301 T302 G303
Annotation score1
Enzymatic activity
Enzyme Commision number 4.3.1.12: ornithine cyclodeaminase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008473 ornithine cyclodeaminase activity
GO:0016829 lyase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5gzi, PDBe:5gzi, PDBj:5gzi
PDBsum5gzi
PubMed
UniProtD9UBW0

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