Structure of PDB 7rlt Chain B Binding Site BS01

Receptor Information
>7rlt Chain B (length=581) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTEAELATAEAVRSSWMRILPNVPEVEDSTDFFKSGAASVDVVRLVEEV
KELCDGLELENEDVYMATTFRGFIQLLVRKLRGVINYVEKAVNKLTLQMP
YQLFIGGEFVDAEGSKTYNTINPTDGSVICQVSLAQVSDVDKAVAAAKEA
FENGLWGKINARDRGRLLYRLADVMEQHQEELATIEALDAGAVYTLALKT
HVGMSIQTFRYFAGWCDKIQGATIPINQARPNRNLTLTKKEPVGVCGIVI
PWNYPLMMLSWKTAACLAAGNTVVIKPAQVTPLTALKFAELTLKAGIPKG
VVNILPGSGSLVGQRLSDHPDVRKIGFTGSTEVGKHIMKSCALSNVKKVS
LELGGKSPLIIFADCDLNKAVQMGMSSVFFNKGENCIAAGRLFVEESIHN
QFVQKVVEEVEKMKIGNPLERDTNHGPQNHEAHLRKLVEYCQRGVKEGAT
LVCGGNQVPRPGFFFQPTVFTDVEDHMYIAKEESFGPIMIISRFADGDVD
AVLSRANATEFGLASGVFTRDINKALYVSDKLQAGTVFINTYNKTDVAAP
FGGFKQSGFGKDLGEAALNEYLRIKTVTFEY
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain7rlt Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rlt Structure of putative tumor suppressor ALDH1L1.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		W582 F701 N706 C707 N864 K865
Binding residue
(residue number reindexed from 1)		W261 F380 N385 C386 N543 K544
Annotation score1
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:7rlt, PDBe:7rlt, PDBj:7rlt
PDBsum7rlt
PubMed35013550
UniProtP28037|AL1L1_RAT Cytosolic 10-formyltetrahydrofolate dehydrogenase (Gene Name=Aldh1l1)

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