Structure of PDB 7qoz Chain C Binding Site BS01

Receptor Information
>7qoz Chain C (length=323) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNVAVIGAAGGIGQSLSLLLLRELPFGSTLSLYDVVGAPGVAADLSHID
RAGITVKHAAGKLPPVPRDPALTELAEGVDVFVIVAGVPRKPGMTRDDLF
NVNAGIVMDLVLTCASVSPNACFCIVTNPVNSTTPIAAQTLRKIGVYNKN
KLLGVSLLDGLRATRFINNARHPLVVPYVPVVGGHSDVTIVPLYSQIPGP
LPDESTLKEIRKRVQVAGTEVVKAKAGRGSATLSMAEAGARFTMHVVKAL
MGLDTPMVYAYVDTDGEHECPFLAMPVVLGKNGIERRLPIGPITTVEKEM
LEEAVGVVKKNIAKGETFARSKL
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 chain7qoz Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qoz Crystal structure of NAD-bound glycosomal malate dehydrogenase from Trypanosoma cruzi
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G11 G12 I13 Y34 D35 A86 G87 V126 N128 H185 M235
Binding residue
(residue number reindexed from 1)		G11 G12 I13 Y34 D35 A86 G87 V126 N128 H185 M235
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.37: malate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030060 L-malate dehydrogenase (NAD+) activity
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0019752 carboxylic acid metabolic process
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:7qoz, PDBe:7qoz, PDBj:7qoz
PDBsum7qoz
PubMed
UniProtA0A2V2XLH9

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