Structure of PDB 1a69 Chain C Binding Site BS01

Receptor Information
>1a69 Chain C (length=233) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTG
TYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKL
RDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARV
GNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTIC
TVSDHIRTTAAERQTTFNDMIKIALESVLLGDK
Ligand information
Ligand IDFMB
InChIInChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
InChIKeyMTCJZZBQNCXKAP-KSYZLYKTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=Nc2c(n[nH]c2C(=O)N1)C3C(C(C(O3)CO)O)O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)c2n[nH]c3C(=O)NC=Nc23
ACDLabs 10.04O=C1NC=Nc2c1nnc2C3OC(CO)C(O)C3O
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2n[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0C1=Nc2c(n[nH]c2C(=O)N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
FormulaC10 H12 N4 O5
NameFORMYCIN B
ChEMBLCHEMBL1232777
DrugBankDB04198
ZINCZINC000008577182
PDB chain1a69 Chain C Residue 240 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a69 Crystal structure of the ternary complex of E. coli purine nucleoside phosphorylase with formycin B, a structural analogue of the substrate inosine, and phosphate (Sulphate) at 2.1 A resolution.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S90 C91 G92 F159 V178 M180 E181 D204
Binding residue
(residue number reindexed from 1)		S90 C91 G92 F159 V178 M180 E181 D204
Annotation score1
Binding affinityMOAD: Ki=5uM
PDBbind-CN: -logKd/Ki=5.30,Ki=5uM
Enzymatic activity
Catalytic site (original residue number in PDB) H4 G20 R24 R43 E75 R87 S90 S203 D204 I206 R217
Catalytic site (residue number reindexed from 1) H4 G20 R24 R43 E75 R87 S90 S203 D204 I206 R213
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0042802 identical protein binding
GO:0047975 guanosine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
GO:0006974 DNA damage response
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0019686 purine nucleoside interconversion
GO:0042278 purine nucleoside metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1a69, PDBe:1a69, PDBj:1a69
PDBsum1a69
PubMed9653038
UniProtP0ABP8|DEOD_ECOLI Purine nucleoside phosphorylase DeoD-type (Gene Name=deoD)

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