Structure of PDB 4mwo Chain A Binding Site BS01

Receptor Information
>4mwo Chain A (length=193) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRL
RPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIK
MFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAE
PTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP
Ligand information
Ligand ID2E2
InChIInChI=1S/C18H19N2O10P/c1-9-7-20(17(24)19-15(9)21)14-6-12-13(29-14)8-28-18(30-12,31(25,26)27)11-4-2-10(3-5-11)16(22)23/h2-5,7,12-14H,6,8H2,1H3,(H,22,23)(H,19,21,24)(H2,25,26,27)/t12-,13-,14-,18-/m1/s1
InChIKeyFUFYAXRWQXEVGS-UHQDVWGKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc4)C(=O)O)P(=O)(O)O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)C(=O)O)P(=O)(O)O
CACTVS 3.385CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(cc4)C(O)=O)[P](O)(O)=O)C(=O)NC1=O
CACTVS 3.385CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)C(O)=O)[P](O)(O)=O)C(=O)NC1=O
FormulaC18 H19 N2 O10 P
Name1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-deoxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINCZINC000098208141
PDB chain4mwo Chain A Residue 301 [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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PDB4mwo Conformationally constrained nucleoside phosphonic acids - potent inhibitors of human mitochondrial and cytosolic 5'(3')-nucleotidases.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		D43 F49 F75 W76 V77 S78 W96 S131 R163
Binding residue
(residue number reindexed from 1)		D9 F15 F41 W42 V43 S44 W62 S97 R129
Annotation score1
Binding affinityMOAD: Ki=7.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D41 D43 D176
Catalytic site (residue number reindexed from 1) D7 D9 D142
Enzyme Commision number 3.1.3.-
Gene Ontology
Molecular Function
GO:0008253 5'-nucleotidase activity
Biological Process
GO:0009264 deoxyribonucleotide catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mwo, PDBe:4mwo, PDBj:4mwo
PDBsum4mwo
PubMed25178098
UniProtQ9NPB1|NT5M_HUMAN 5'(3')-deoxyribonucleotidase, mitochondrial (Gene Name=NT5M)

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