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Structure of PDB 2j6l Chain D Binding Site BS01

Receptor Information

>2j6l Chain D (length=497) Species: 9606 (Homo sapiens)

TLLINQPQYAWLKELGLREENEGVYNGSWGGRGEVITTYCPANNEPIARV
RQASVADYEETVKKAREAWKIWADIPAPKRGEIVRQIGDALREKIQVLGS
LVSLEMGKILVEGVGEVQEYVDICDYAVGLSRMIGGPILPSERSGHALIE
QWNPVGLVGIITAFNFPVAVYGWNNAIAMICGNVCLWKGAPTTSLISVAV
TKIIAKVLEDNKLPGAICSLTCGGADIGTAMAKDERVNLLSFTGSTQVGK
QVGLMVQERFGRSLLELGGNNAIIAFEDADLSLVVPSALFAAVGTAGQRC
TTARRLFIHESIHDEVVNRLKKAYAQIRVGNPWDPNVLYGPLHTKQAVSM
FLGAVEEAKKEGGTVVYGGKVMDRPGNYVEPTIVTGLGHDASIAHTETFA
PILYVFKFQNEEEVFAWNNEVKQGLSSSIFTKDLGRIFRWLGPKGSDCGI
VNVNIPTSGAEIGGAFGGEKHTGGGRESGSDAWKQYMRRSTCTINYS

Ligand information

• Ligand ID: NAI
• InChI: InChI=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
• InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(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 3.341: NC(=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 1.5.0: c1nc(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 3.341: NC(=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
• Formula: C21 H29 N7 O14 P2
• Name: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
  NADH
• ChEMBL: CHEMBL1234616
• DrugBank: DB00157
• ZINC: ZINC000008215403
• PDB chain: 2j6l Chain D Residue 1501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2j6l Aldehyde Dehydrogenase 7A1 (Aldh7A1) is a Novel Enzyme Involved in Cellular Defense Against Hyperosmotic Stress.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): I164 T165 A166 F167 N168 K191 A228 G231 T232 F245 T246 G247 S248 V251 E269 L270 C303 E400 F402
• Binding residue (residue number reindexed from 1): I161 T162 A163 F164 N165 K188 A225 G228 T229 F242 T243 G244 S245 V248 E266 L267 C300 E397 F399
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): N168 K191 E269 C303 E400 E480
• Catalytic site (residue number reindexed from 1): N165 K188 E266 C300 E397 E477
• Enzyme Commision number: 1.2.1.3: aldehyde dehydrogenase (NAD(+)).
  1.2.1.31: L-aminoadipate-semialdehyde dehydrogenase.
  1.2.1.8: betaine-aldehyde dehydrogenase.

Gene Ontology

Molecular Function

• GO:0004029 aldehyde dehydrogenase (NAD+) activity
• GO:0004043 L-aminoadipate-semialdehyde dehydrogenase activity
• GO:0005515 protein binding
• GO:0008802 betaine-aldehyde dehydrogenase (NAD+) activity
• GO:0016491 oxidoreductase activity
• GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
• GO:0042802 identical protein binding

Biological Process

• GO:0006081 cellular aldehyde metabolic process
• GO:0007605 sensory perception of sound
• GO:0019285 glycine betaine biosynthetic process from choline
• GO:0042426 choline catabolic process

Cellular Component

• GO:0005634 nucleus
• GO:0005737 cytoplasm
• GO:0005739 mitochondrion
• GO:0005759 mitochondrial matrix
• GO:0005829 cytosol
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:2j6l, PDBe:2j6l, PDBj:2j6l
• PDBsum: 2j6l
• PubMed: 20207735
• UniProt: P49419|AL7A1_HUMAN Alpha-aminoadipic semialdehyde dehydrogenase (Gene Name=ALDH7A1)

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