Structure of PDB 1j1w Chain D Binding Site BS01

Receptor Information
>1j1w Chain D (length=738) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPKIIYTLTDEAPALATYSLLPIIKAFTGSSGIAVETRDISLAGRLIATF
PEYLTDTQKISDDLAELGKLATTPDANIIKLPNISASVPQLKAAIKELQQ
QGYKLPDYPEEPKTDTEKDVKARYDKIKGSAVNPVLREGNSDRRAPLSVK
NYARKHPHKMGAWSADSKSHVAHMDNGDFYGSEKAALIGAPGSVKIELIA
KDGSSTVLKAKTSVQAGEIIDSSVMSKNALRNFIAAEIEDAKKQGVLLSV
HLKATMMKVSDPIMFGQIVSEFYKDALTKHAEVLKQIGFDVNNGIGDLYA
RIKTLPEAKQKEIEADIQAVYAQRPQLAMVNSDKGITNLHVPSDVIVDAS
MPAMIRDSGKMWGPDGKLHDTKAVIPDRCYAGVYQVVIEDCKQHGAFDPT
TMGSVPNVGLMAQKAEEYGSHDKTFQIPADGVVRVTDESGKLLLEQSVEA
GDIWRMCQAKDAPIQDWVKLAVNRARATNTPAVFWLDPARAHDAQVIAKV
ERYLKDYDTSGLDIRILSPVEATRFSLARIREGKDTISVTGNVLRDYLTD
LFPIMELGTSAKMLSIVPLMSGGGLFETGAGGSAPKHVQQFLEEGYLRWD
SLGEFLALAASLEHLGNAYKNPKALVLASTLDQATGKILDNNKSPARKVG
EIDNRGSHFYLALYWAQALAAQTEDKELQAQFTGIAKALTDNETKIVGEL
AAAQGKPVDIAGYYHPNTDLTSKAMRPSATFNAALAPL
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 chain1j1w Chain D Residue 1003 [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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PDB1j1w Crystal Structure of the Monomeric Isocitrate Dehydrogenase in the Presence of NADP+
Resolution3.2 Å
Binding residue
(original residue number in PDB)		P84 N85 S87 N135 A563 G583 G584 S585 H589 R600 W601 D602 R649
Binding residue
(residue number reindexed from 1)		P82 N83 S85 N133 A561 G581 G582 S583 H587 R598 W599 D600 R647
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.42: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004450 isocitrate dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
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:1j1w, PDBe:1j1w, PDBj:1j1w
PDBsum1j1w
PubMed12855708
UniProtP16100|IDH_AZOVI Isocitrate dehydrogenase [NADP] (Gene Name=icd)

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