Structure of PDB 4yac Chain A Binding Site BS01

Receptor Information
>4yac Chain A (length=270) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQDLEGKVAFVTGGGSGVALGQAKVLAEEAQMKVVIADIRQDHLDEAMGY
FSQKNVAVHPVRLDLTDRAAYAAAVDEAEQVFGPVDLLCNTAGVSQFGPI
EKATFDDWDWQMDVNVNGVINGVMTVMPRMIERGQGGHILITASMSAFVA
LPTTGIYCTTKYAVRGLAESLRVEMPKYNIGVSLLCPGGEAVFAGLKRVI
EHGFDPVDLGRVVLDAVRNDRFWVLPYPEFAEGQKARDQEVIDAMMSYAD
HPDYARRMKIREQMKRDMPG
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain4yac Chain A Residue 500 [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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PDB4yac Structural and Biochemical Characterization of the Early and Late Enzymes in the Lignin beta-Aryl Ether Cleavage Pathway from Sphingobium sp. SYK-6.
Resolution1.699 Å
Binding residue
(original residue number in PDB)		G13 S16 G17 D38 I39 H43 L63 D64 L65
Binding residue
(residue number reindexed from 1)		G13 S16 G17 D38 I39 H43 L63 D64 L65
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S144 Y157 K161
Catalytic site (residue number reindexed from 1) S144 Y157 K161
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:4yac, PDBe:4yac, PDBj:4yac
PDBsum4yac
PubMed26940872
UniProtC0SUK3

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