Structure of PDB 4yai Chain B Binding Site BS01

Receptor Information
>4yai Chain B (length=273) Species: 627192 (Sphingobium sp. SYK-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIAGTTAFITGGASGIGFGIAQRLLANGARLVLADIRQDHLDEARQFFE
ERQQGRNVHTIRLDVSDRAQMAEAARECEAVMGGPDILINNAGIDPSGPF
KDATYQDWDYGLAINLMGPINGIMAFTPGMRARGRGGHIVNTASLAGLTP
MPSFMAIYATAKAAVITLTETIRDSMAEDNIGVTVLMPGPIKSRIHESGQ
NRPERFRAGSGLAETEQQLAKRVVADNWMEPTEVGDMIVDAIVHNKLYVS
THGNWRETCEARFQALLDSMPEA
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 chain4yai Chain B 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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PDB4yai Structural and Biochemical Characterization of the Early and Late Enzymes in the Lignin beta-Aryl Ether Cleavage Pathway from Sphingobium sp. SYK-6.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G12 S15 G16 I17 D36 I37 H41 L63 D64 V65 N91 A92 G93 T142 S144 Y158 K162 P188 G189 P190 I191 S193 R194 I195
Binding residue
(residue number reindexed from 1)		G12 S15 G16 I17 D36 I37 H41 L63 D64 V65 N91 A92 G93 T142 S144 Y158 K162 P188 G189 P190 I191 S193 R194 I195
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S144 Y158 K162 P203
Catalytic site (residue number reindexed from 1) S144 Y158 K162 P203
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:4yai, PDBe:4yai, PDBj:4yai
PDBsum4yai
PubMed26940872
UniProtC0SUJ9

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