Structure of PDB 2fn7 Chain B Binding Site BS01

Receptor Information
>2fn7 Chain B (length=317) Species: 5807 (Cryptosporidium parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIERRKIAVIGSGQIGGNIAYIVGKDNLADVVLFDIAEGIPQGKALDITH
SMVMFGSTSKVIGTNDYADISGSDVVIITASIPGRPKDDRSELLFGNARI
LDSVAEGVKKYCPNAFVICITNPLDVMVSHFQKVSGLPHNKVCGMAGVLD
SSRFRTFIAQHFGVNASDVSANVIGGHGDGMVPATSSVSVGGVPLSSFIK
QGLITQEQIDEIVCHTRIAWKEVADNLKTGTAYFAPAAAAVKMAEAYLKD
KKAVVPCSAFCSNHYGVKGIYMGVPTIIGKNGVEDILELDLTPLEQKLLG
ESINEVNTISKVLDNAP
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 chain2fn7 Chain B Residue 402 [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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PDB2fn7 Structure of cryptosporidium parvum lactate dehydrogenase in complex with substrates and cofactors
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G29 Q30 I31 D53 I54 T97 A98 S99 I119 I138 N140 M163 H195
Binding residue
(residue number reindexed from 1)		G13 Q14 I15 D35 I36 T79 A80 S81 I100 I120 N122 M145 H177
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R109 D168 R171 H195
Catalytic site (residue number reindexed from 1) R90 D150 R153 H177
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004459 L-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0019752 carboxylic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2fn7, PDBe:2fn7, PDBj:2fn7
PDBsum2fn7
PubMed
UniProtQ5CYZ2

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