Structure of PDB 8j3o Chain A Binding Site BS01

Receptor Information
>8j3o Chain A (length=372) Species: 573826 (Candida dubliniensis CD36) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKPKVLMALYSGGKHAKEEPRLLGTVENELGIRKLVEEHGYELVTTADKD
PFPSSTFDKNLPDAEIIITTPFFPAYVTKERIAKAPKLKLCVTAGVGSDH
YDLNALNERGIAVLEVTGSNVQSVAEHAIMTMLILLRNYGEGHAQATQGT
WDIAAVAKDEFDMEDKVFATIGAGRIGYRILERLIAFNPKKLLYYDYQPL
PEEAINKLNAASKLFNGVDNIIERVENLEDLVSQADVVTLNCPLYEKSKG
MFNKELISKMKKGSYVINTARGALTDPQAIADAVNSGHIAYGGDVWPVQP
APKDMPWRTMHNPYGKDYGNAMTVHVSGTSLDAQARYANGVKQILTEYFD
KTYKYRPQDVICIDGHYATKAY
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)O)N
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
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)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain8j3o Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8j3o Engineering a Formate Dehydrogenase for NADPH Regeneration.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V97 N121 V125 G173 G175 R176 I177 D197 Y198 C243 P244 Y246 T270 A271 R272 H326 S328 G329
Binding residue
(residue number reindexed from 1)		V96 N120 V124 G172 G174 R175 I176 D196 Y197 C242 P243 Y245 T269 A270 R271 H325 S327 G328
Annotation score4
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:8j3o, PDBe:8j3o, PDBj:8j3o
PDBsum8j3o
PubMed37455264
UniProtB9WHT3

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