Structure of PDB 8bxx Chain BB Binding Site BS01

Receptor Information
>8bxx Chain BB (length=370) Species: 682795 (Granulicella mallensis MP5ACTX8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKILCVLYDDPITGYPKSYARADVPKIDHYPGGQTAPTPKQIDFTPGELL
GSVSGELGLRKYLEGLGHTLVVTSDKEGEDSVFERELPDAEIVISQPFWP
AYLTPERIAKAKKLKLAVTAGIGSDHVDLEAAIKNGITVAEVTYSNSISV
SEHVVMMILSLVRNYIPSYQWVIKGGWNIADCVERSYDLEAMHVGTVAAG
RIGLAVLKRLKPFDVKLHYFDQHRLPESVENELGLTYHPSVEDMVKVCDV
VTINAPLHPGTLDLFNDELISKMKRGAYLVNTARGKICNRDAVVRALESG
QLAGYAGDVWFPQPAPKDHPWRTMPHHGMTPHISGTSLSAQARYAAGTRE
ILECWFEERPIREEYLIVDG
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8bxx Chain BB Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bxx From the amelioration of a NADP+-dependent formate dehydrogenase to the discovery of a new enzyme: round trip from theory to practice
Resolution1.97 Å
Binding residue
(original residue number in PDB)		I123 N147 V151 A199 G201 R202 I203 F221 D222 Q223 A256 P257 H259 T283 A284 R285 D309 H333 S335 G336
Binding residue
(residue number reindexed from 1)		I122 N146 V150 A198 G200 R201 I202 F220 D221 Q222 A255 P256 H258 T282 A283 R284 D308 H332 S334 G335
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:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
Biological Process
GO:0042183 formate catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8bxx, PDBe:8bxx, PDBj:8bxx
PDBsum8bxx
PubMed
UniProtG8NTI5

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