Structure of PDB 4j43 Chain B Binding Site BS01

Receptor Information
>4j43 Chain B (length=253) Species: 269797 (Methanosarcina barkeri str. Fusaro) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVGIVPV
TSGIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEIILMADDR
TFLAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGLGKVGFPG
AEHLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSIIFEATPC
ANTIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGIGTASMLY
SVL
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 chain4j43 Chain B Residue 901 [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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PDB4j43 Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N121 T125 G150 K151 V152 Y170 D171 A172 A203 T204 P205 C206 T209 P224 I226 E245 P246
Binding residue
(residue number reindexed from 1)		N115 T119 G144 K145 V146 Y164 D165 A166 A197 T198 P199 C200 T203 P218 I220 E239 P240
Annotation score4
Enzymatic activity
Enzyme Commision number 1.4.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0008652 amino acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4j43, PDBe:4j43, PDBj:4j43
PDBsum4j43
PubMed23720358
UniProtQ46E80|PYLD_METBF Pyrrolysine synthase (Gene Name=pylD)

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