Structure of PDB 1tyo Chain A Binding Site BS01

Receptor Information
>1tyo Chain A (length=427) Species: 56636 (Aeropyrum pernix) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPPCTTEELSPPPGGSLVEYSGGSLRVPDNPVVAFIRGDGVGPEVVESAL
KVVDAAVKKVYGGSRRIVWWELLAGHLAREKCGELLPKATLEGIRLARVA
LKGPLETPVGTGYRSLNVAIRQALDLYANIRPVRYYGQPAPHKYADRVDM
VIFRENTEDVYAGIEWPHDSPEAARIRRFLAEEFGISIREDAGIGVKPIS
RFATRRLMERALEWALRNGNTVVTIMHKGNIMKYTEGAFMRWAYEVALEK
FREHVVTEQEVQEKYGGVRPEGKILVNDRIADNMLQQIITRPWDYQVIVA
PNLNGDYISDAASALVGGIGMAAGMNMGDGIAVAEPVHGTAPKYAGKDLI
NPSAEILSASLLIGEFMGWREVKSIVEYAIRKAVQSKKVTQDLARHMPGV
QPLRTSEYTETLIAYIDEADLNEVLAG
Ligand information
Ligand IDENP
InChIInChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKeyKWEQFQACRLGUSH-QJWJOKBXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O[P](O)(O)=O)[C@@H]2O)n3cnc4c5nccn5cnc34)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1cn2cnc3c(c2n1)ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1cn2cnc3c(c2n1)ncn3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O[P](O)(O)=O)[CH]2O)n3cnc4c5nccn5cnc34)[CH](O)[CH]1O
ACDLabs 10.04O=P(O)(O)OC4C(O)C(OC4n2c3ncn1ccnc1c3nc2)COP(=O)(O)OP(=O)(O)OCC5OC(O)C(O)C5O
FormulaC17 H24 N5 O17 P3
NameETHENO-NADP
ChEMBL
DrugBankDB03732
ZINCZINC000024631640
PDB chain1tyo Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tyo Isocitrate dehydrogenase from the hyperthermophile Aeropyrum pernix: X-ray structure analysis of a ternary enzyme-substrate complex and thermal stability
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D34 Y66 S69 R70 R375 E376
Binding residue
(residue number reindexed from 1)		D29 Y61 S64 R65 R370 E371
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y166 K233 D287 D311 D315
Catalytic site (residue number reindexed from 1) Y161 K228 D282 D306 D310
Enzyme Commision number 1.1.1.42: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004450 isocitrate dehydrogenase (NADP+) 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:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1tyo, PDBe:1tyo, PDBj:1tyo
PDBsum1tyo
PubMed15581899
UniProtQ9YE81

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