Structure of PDB 6j7u Chain B Binding Site BS01

Receptor Information
>6j7u Chain B (length=247) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNLNGKVAFVTGGSRGIGAAIVRRLAADGADIAFTYVSASSKNVATALVQ
ELEAKGRRARAIQADSADPAQVRQAVEQAIVQLGPVDVLVNNAGIFLAGP
LGEVTLDDYERTMNINVRAPFVAIQAAQASMPDGGRIINIGSCLAERAGR
AGVTLYAASKSALLGMTRGLARDLGARGITANVVHPGPIDTDMNPADGER
SGELVAVLSLPHYGEVRDIAGMVAFLAGPDGRYVTGASLAVDGGFAA
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)OP(=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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain6j7u Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6j7u Structure-Guided Generation of a Redox-Independent Blue Fluorescent Protein from mBFP.
Resolution2.302 Å
Binding residue
(original residue number in PDB)		G13 S15 R16 Y37 V38 S39 S42 S67 N93 A94 G95 I116 S143 Y157 K161 P187 I190 T192 M194 N195
Binding residue
(residue number reindexed from 1)		G12 S14 R15 Y36 V37 S38 S41 S66 N92 A93 G94 I115 S142 Y156 K160 P186 I189 T191 M193 N194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G17 S143 Y157
Catalytic site (residue number reindexed from 1) G16 S142 Y156
Enzyme Commision number 1.2.4.4: 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003863 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring) activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6j7u, PDBe:6j7u, PDBj:6j7u
PDBsum6j7u
PubMed31202883
UniProtD6NKF4

[Back to BioLiP]