Structure of PDB 8j3p Chain A Binding Site BS01

Receptor Information
>8j3p Chain A (length=374) Species: 573826 (Candida dubliniensis CD36) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGKPKVLMALYSGGKLAKEEPRLLGTVENELGIRKLVEEHGYELVTTADK
DPFPSSTFDKNLPDAEIIITTPFFPAYVTKERIAKAPKLKLCVTAGVGSD
HYDLNALNERGIAVLEVTGSNVQSVAEHAIMTMLILLRNYGEGHAQATQG
TWDIAAVARDEFDMEDRVFATIGAGRIGYRILERLIAFNPKKLLYYQRNP
LPEEAINKLNAASKLFNGVDNIIERVENLEDLVSQADVVTLNCPLYEKSK
GMFNKELISKMKKGSYVINTARGALTDPQAIADAVNSGHIAYGGDVWPVQ
PAPKDMPWRTMHNPYGTDYGNAMTVHVSGTSLDAQARYANGVKQILTEYF
DKTYKYRPQDVICIDGHYATTSYG
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 chain8j3p Chain A Residue 401 [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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PDB8j3p Engineering a Formate Dehydrogenase for NADPH Regeneration.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V97 N121 V125 G175 R176 I177 Y196 Q197 R198 N199 C243 P244 T270 A271 R272 D295 H326 S328 G329 S372
Binding residue
(residue number reindexed from 1)		V97 N121 V125 G175 R176 I177 Y196 Q197 R198 N199 C243 P244 T270 A271 R272 D295 H326 S328 G329 S372
Annotation score3
Enzymatic activity
Enzyme Commision number 1.17.1.9: formate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008863 formate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0019752 carboxylic acid metabolic process
GO:0042183 formate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8j3p, PDBe:8j3p, PDBj:8j3p
PDBsum8j3p
PubMed37455264
UniProtB9WHT3

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