Structure of PDB 1s1d Chain A Binding Site BS02

Receptor Information
>1s1d Chain A (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWYNDTYPLSPPQRTPAGIRYRIAVIADLDTESRAQEENTWFSYLKKGYL
TLSDSGDKVAVEWDKDHGVLESHLAEKGRGMELSDLIVFNGKLYSVDDRT
GVVYQIEGSKAVPWVILSDGDGTVEKGFKAEWLAVKDERLYVGGLGKEWT
TTTGDVVNENPEWVKVVGYKGSVDHENWVSNYNALRAAAGIQPPGYLIHE
SACWSDTLQRWFFLPRRASQERYSEKDDERKGANLLLSASPDFGDIAVSH
VGAVVPTHGFSSFKFIPNTDDQIIVALKSEEDSGRVASYIMAFTLDGRFL
LPETKIGSVKYEGIEFI
Ligand information
Ligand IDGP2
InChIInChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
InChIKeyOCJWYBKRHNXUME-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N
FormulaC11 H17 N5 O10 P2
NamePHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER
ChEMBLCHEMBL1164951
DrugBankDB03486
ZINCZINC000013549556
PDB chain1s1d Chain A Residue 4001 [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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PDB1s1d Structure and protein design of a human platelet function inhibitor.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D44 E145 K161 W163 T164 Y237 K324 E326
Binding residue
(residue number reindexed from 1)		D30 E131 K147 W149 T150 Y223 K310 E312
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.6: nucleoside diphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0017110 nucleoside diphosphate phosphatase activity

View graph for
Molecular Function
External links
PDB RCSB:1s1d, PDBe:1s1d, PDBj:1s1d
PDBsum1s1d
PubMed15006348
UniProtQ8WVQ1|CANT1_HUMAN Soluble calcium-activated nucleotidase 1 (Gene Name=CANT1)

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