Structure of PDB 4aov Chain A Binding Site BS01

Receptor Information
>4aov Chain A (length=401) Species: 84980 (Desulfotalea psychrophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIQMKTPLVELDGDEMTRVLWPLIKDKLLLPFIDLQTEYYDLGIEERDR
TNDQITIDAAEAIKKYGVGVKNATITPNQDRVEEYGLKEQWKSPNATVRA
MLDGTVFRKPIMVKNIKPSVRSWQKPIVVGRHAYGDFYKNAEIFAEAGGK
LEIVVTDKNGKETRQTIMEVDEPAIVQGIHNTVASIGHFARACFEYSLDQ
KIDCWFATKDTISKQYDQRFKIIFEEIFAQEYKEKFAAAGIEYFYTLIDD
VVARMMKTEGGMLWACKNYDGDVMSDMVASAFGSLAMMSSVLVSPYGYFE
YEAAHGTVQRHYYQHLKGERTSTNPVALIYAWTGALRKRGELDGTPDLCA
FCDSLEAITIECIESGYMTGDLARICEPAAIKVLDSIEFIDELGKRLQQL
K
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 chain4aov Chain A Residue 1403 [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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PDB4aov The Complex Structures of Isocitrate Dehydrogenase from Clostridium Thermocellum and Desulfotalea Psychrophila Suggest a New Active Site Locking Mechanism
Resolution1.93 Å
Binding residue
(original residue number in PDB)		A73 T74 R81 N95 L285 A286 H305 G306 T307 V308 R310 H311 T323 N324
Binding residue
(residue number reindexed from 1)		A73 T74 R81 N95 L285 A286 H305 G306 T307 V308 R310 H311 T323 N324
Annotation score4
Enzymatic activity
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:0006099 tricarboxylic acid cycle
GO:0006102 isocitrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4aov, PDBe:4aov, PDBj:4aov
PDBsum4aov
PubMed23650595
UniProtQ6AQ66

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