Structure of PDB 3u4c Chain A Binding Site BS01

Receptor Information
>3u4c Chain A (length=254) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKRTAFVMGASQGIGKAIALKLADQHFSLVINSRNLDNIESVKEDILAKH
PEASVIVLAGDMSDQHTRAGIFQKIESQCGRLDVLINNIPGGAPDTFDNC
NIEDMTATFTQKTVAYIDAIKRASSLMKQNEFGRIINIVGNLWKEPGANM
FTNSMMNAALINASKNISIQLAPHNITVNCLNPGFIATDRYHQFVENVMK
KNQKAEEQIASGIPMKRVGSAEETAALAAFLASEEASYITGQQISADGGS
MKSI
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 chain3u4c Chain A Residue 262 [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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PDB3u4c Structural insights into the role of Bacillus subtilis YwfH (BacG) in tetrahydrotyrosine synthesis
Resolution2.03 Å
Binding residue
(original residue number in PDB)		G10 S12 Q13 I15 S34 R35 N36 N89 I90 P91 K113 I139 G185 I187 T189 R191
Binding residue
(residue number reindexed from 1)		G9 S11 Q12 I14 S33 R34 N35 N88 I89 P90 K112 I138 G184 I186 T188 R190
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G14 G141 F152 N154 N158
Catalytic site (residue number reindexed from 1) G13 G140 F151 N153 N157
Enzyme Commision number 1.3.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
Biological Process
GO:0017000 antibiotic biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3u4c, PDBe:3u4c, PDBj:3u4c
PDBsum3u4c
PubMed23519407
UniProtP39644|BACG_BACSU NADPH-dependent reductase BacG (Gene Name=bacG)

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