Structure of PDB 3gz4 Chain B Binding Site BS01

Receptor Information
>3gz4 Chain B (length=240) Species: 217992 (Escherichia coli O6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKQDLLNDRIILVTGASDGIGREAAMTYARYGATVILLGRNEEKLRQVAS
HINEETGRQPQWFILDLLTCTSEDCQQLAQRIAVNYPRLDGVLHNAGLLG
DVCPMSEQDPQVWQDVMQVNVNATFMLTQALLPLLLKSDAGSLVFTSSSV
GRQGRANWGAYAASKFATEGMMQVLADEYQQRLRVNCINPGGTRTAMRAS
AFPTEDPQKLKTPADIMPLYLWLMGDDSRRKTGMTFDAQP
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 chain3gz4 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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PDB3gz4 Crystal structure of putative short chain dehydrogenase FROM ESCHERICHIA COLI CFT073 complexed with NADPH
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G17 S19 G21 I22 R42 K46 D68 L69 N97 T148 Y163 K167 P192 G193 G194 T195 T197 M199 R200
Binding residue
(residue number reindexed from 1)		G15 S17 G19 I20 R40 K44 D66 L67 N95 T146 Y161 K165 P190 G191 G192 T193 T195 M197 R198
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S150 Y163 K167
Catalytic site (residue number reindexed from 1) S148 Y161 K165
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3gz4, PDBe:3gz4, PDBj:3gz4
PDBsum3gz4
PubMed
UniProtA0A0H2V6Y9

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