Structure of PDB 1llq Chain B Binding Site BS01

Receptor Information
>1llq Chain B (length=592) Species: 6253 (Ascaris suum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVAHHEDVYSHNLPPMDEKEMALYKLYRPERVTPKKRSAELLKEPRLNKG
MGFSLYERQYLGLHGLLPPAFMTQEQQAYRVITKLREQPNDLARYIQLDG
LQDRNEKLFYRVVCDHVKELMPIVYTPTVGLACQNFGYIYRKPKGLYITI
NDNSVSKIYQILSNWHEEDVRAIVVTDGERILGLGDLGAYGIGIPVGKLA
LYVALGGVQPKWCLPVLLDVGTNNMDLLNDPFYIGLRHKRVRGKDYDTLL
DNFMKACTKKYGQKTLIQFEDFANPNAFRLLDKYQDKYTMFNDDIQGTAS
VIVAGLLTCTRVTKKLVSQEKYLFFGAGAASTGIAEMIVHQMQNEGISKE
EACNRIYLMDIDGLVTKNRKEMNPRHVQFAKDMPETTSILEVIRAARPGA
LIGASTVRGAFNEEVIRAMAEINERPIIFALSNPTSKAECTAEEAYTFTN
GAALYASGSPFPNFELNGHTYKPGQGNNAYIFPGVALGTILFQIRHVDND
LFLLAAKKVASCVTEDSLKVGRVYPQLKEIREISIQIAVEMAKYCYKNGT
ANLYPQPEDLEKYVRAQVYNTEYEELINATYDWPEQDMRHGF
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1llq Chain B Residue 1002 [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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PDB1llq Crystal structure of the malic enzyme from Ascaris suum complexed with nicotinamide adenine dinucleotide at 2.3 A resolution.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T299 F326 A328 G329 A330 A331 D361 I362 A405 V408 L432 S433 N434 G477
Binding residue
(residue number reindexed from 1)		T298 F325 A327 G328 A329 A330 D360 I361 A404 V407 L431 S432 N433 G476
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y126 R181 K199 E271 D272 D294 D295 N434
Catalytic site (residue number reindexed from 1) Y125 R180 K198 E270 D271 D293 D294 N433
Enzyme Commision number 1.1.1.38: malate dehydrogenase (oxaloacetate-decarboxylating).
Gene Ontology
Molecular Function
GO:0004470 malic enzyme activity
GO:0004471 malate dehydrogenase (decarboxylating) (NAD+) activity
GO:0004473 malate dehydrogenase (decarboxylating) (NADP+) activity
GO:0008948 oxaloacetate decarboxylase 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:0006090 pyruvate metabolic process
GO:0006108 malate metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1llq, PDBe:1llq, PDBj:1llq
PDBsum1llq
PubMed12033925
UniProtP27443|MAOM_ASCSU NAD-dependent malic enzyme, mitochondrial (Fragment)

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