Structure of PDB 4jk3 Chain B Binding Site BS01

Receptor Information
>4jk3 Chain B (length=251) Species: 269797 (Methanosarcina barkeri str. Fusaro) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVGIVPVT
SIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEIILMADDRTF
LAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGLGKVGFPGAE
HLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSIIFEATPCAN
TIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGIGTASMLYSV
L
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 chain4jk3 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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PDB4jk3 Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N121 T125 G150 K151 V152 Y170 D171 A172 T204 P205 C206 P224 P246 L247
Binding residue
(residue number reindexed from 1)		N113 T117 G142 K143 V144 Y162 D163 A164 T196 P197 C198 P216 P238 L239
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:4jk3, PDBe:4jk3, PDBj:4jk3
PDBsum4jk3
PubMed23720358
UniProtQ46E80|PYLD_METBF Pyrrolysine synthase (Gene Name=pylD)

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