Structure of PDB 7rlu Chain A Binding Site BS01

Receptor Information
>7rlu Chain A (length=583) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLELTEAELATAEAVRSSWMRILPNVPEVEDSTDFFKSGAASVDVVRLVE
EVKELCDGLELENEDVYMATTFRGFIQLLVRKLRGVINYVEKAVNKLTLQ
MPYQLFIGGEFVDAEGSKTYNTINPTDGSVICQVSLAQVSDVDKAVAAAK
EAFENGLWGKINARDRGRLLYRLADVMEQHQEELATIEALDAGAVYTLAL
KTHVGMSIQTFRYFAGWCDKIQGATIPINQARPNRNLTLTKKEPVGVCGI
VIPWNYPLMMLSWKTAACLAAGNTVVIKPAQVTPLTALKFAELTLKAGIP
KGVVNILPGSGSLVGQRLSDHPDVRKIGFTGSTEVGKHIMKSCALSNVKK
VSLELGGKSPLIIFADCDLNKAVQMGMSSVFFNKGENCIAAGRLFVEESI
HNQFVQKVVEEVEKMKIGNPLERDTNHGPQNHEAHLRKLVEYCQRGVKEG
ATLVCGGNQVPRPGFFFQPTVFTDVEDHMYIAKEESFGPIMIISRFADGD
VDAVLSRANATEFGLASGVFTRDINKALYVSDKLQAGTVFINTYNKTDVA
APFGGFKQSGFGKDLGEAALNEYLRIKTVTFEY
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain7rlu Chain A 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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PDB7rlu Structure of putative tumor suppressor ALDH1L1.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K597 S629 G630 G634 G650 S651 V654
Binding residue
(residue number reindexed from 1)		K278 S310 G311 G315 G331 S332 V335
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.1.6: formyltetrahydrofolate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0004030 aldehyde dehydrogenase [NAD(P)+] activity
GO:0016155 formyltetrahydrofolate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0033721 aldehyde dehydrogenase (NADP+) activity
GO:0044877 protein-containing complex binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0006740 NADPH regeneration
GO:0009058 biosynthetic process
GO:0009258 10-formyltetrahydrofolate catabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rlu, PDBe:7rlu, PDBj:7rlu
PDBsum7rlu
PubMed35013550
UniProtP28037|AL1L1_RAT Cytosolic 10-formyltetrahydrofolate dehydrogenase (Gene Name=Aldh1l1)

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