Structure of PDB 1eyy Chain C Binding Site BS01

Receptor Information
>1eyy Chain C (length=502) Species: 669 (Vibrio harveyi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVFYATNAFTGEALPLAFPVHTEVEVNQAATAAAKVARDFRRLNNSKRAS
LLRTIASELEARSDDIIARAHLETALPEVRLTGEIARTANQLRLFADVVN
SGSYHQAILDTPNPTRAPLPKPDIRRQQIALGPVAVFGASNFPLAFSAAG
GDTASALAAGCPVIVKGHTAHPGTSQIVAECIEQALKQEQLPQAIFTLLQ
GNQRALGQALVSHPEIKAVGFTGSVGGGRALFNLAHERPEPIPFYGELGA
INPTFIFPSAMRAKADLADQFVASMTMGCGQFCTKPGVVFALNTPETQAF
IETAQSLIRQQSPSTLLTPGIRDSYQSQVVSRGSDDGIDVTFSQAESPCV
ASALFVTSSENWRKHPAWEEEIFGPQSLIVVCENVADMLSLSEMLAGSLT
ATIHATEEDYPQVSQLIPRLEEIAGRLVFNGWPTGVEVGYAMVHGGPYPA
STHSASTSVGAEAIHRWLRPVAYQALPESLLPDSLKAENPLEIARAVDGK
AA
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 chain1eyy Chain C Residue 850 [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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PDB1eyy Crystal structure of the NADP+-dependent aldehyde dehydrogenase from Vibrio harveyi: structural implications for cofactor specificity and affinity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S146 K172 H174 T175 R210 F227 S230
Binding residue
(residue number reindexed from 1)		S140 K166 H168 T169 R204 F221 S224
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N147 E253 C289
Catalytic site (residue number reindexed from 1) N141 E247 C283
Enzyme Commision number 1.2.1.4: aldehyde dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
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

View graph for
Molecular Function
External links
PDB RCSB:1eyy, PDBe:1eyy, PDBj:1eyy
PDBsum1eyy
PubMed10903148
UniProtQ56694|ALDH_VIBHA NADP-dependent fatty aldehyde dehydrogenase (Gene Name=aldH)

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