Structure of PDB 8j1g Chain D Binding Site BS01

Receptor Information
>8j1g Chain D (length=306) Species: 76761 (Pseudomonas veronii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPHVIQQAQARELLAQIDVPQILHKLFRDLAAGLAVQPAQQLVAFPKGAG
DFINYLGVLAEDGVYGVKTSPYIVGEQGPLVTAWTLLMSMHNGQPLLLCD
AHELTTARTAATTALAVDALAPLAARRLAIIGSGKVAQAHLRYVQNLRDW
QHISLFSPSLALAQLTGLDPRLSIADSCAAAVADADVIMLCTSSAGPVLD
PAHLSKPALITSISTNAPRAHEVPPHSLNAMQVFCDYRQTTPDAAGEMLI
ASEQHGWDKRAVMGDLPELLSDMAQRPDYQRPVFFRSIGLGLEDIALANA
LYQLQR
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 chain8j1g Chain D Residue 1001 [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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PDB8j1g First crystal structure of an NADP + -dependent l-arginine dehydrogenase belonging to the mu-crystallin family.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T112 G135 S136 G137 K138 V139 S160 P161 S162 T201 S202 S203 V207 I222 S223 T224 N225 S296 I297 G298
Binding residue
(residue number reindexed from 1)		T109 G132 S133 G134 K135 V136 S157 P158 S159 T192 S193 S194 V198 I213 S214 T215 N216 S287 I288 G289
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:8j1g, PDBe:8j1g, PDBj:8j1g
PDBsum8j1g
PubMed37524275
UniProtA0A7Y0ZV07

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