Structure of PDB 3be4 Chain A Binding Site BS01

Receptor Information
>3be4 Chain A (length=215) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNSKKHNLILIGAPGSGKGTQCEFIKKEYGLAHLSTGDMLREAIKNGIGL
EAKSIIESGNFVGDEIVLGLVKEKFDLGVCVNGFVLDGFPRTIPQAEGLA
KILSEIGDSLTSVIYFEIDDSEIIERISGRCTHPASGRIYHVKYNPPKQP
GIDDVTGEPLVWRDDDNAEAVKVRLDVFHKQTAPLVKFYEDLGILKRVNA
KLPPKEVTEQIKKIL
Ligand information
Ligand IDAP5
InChIInChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyOIMACDRJUANHTJ-XPWFQUROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
FormulaC20 H29 N10 O22 P5
NameBIS(ADENOSINE)-5'-PENTAPHOSPHATE
ChEMBLCHEMBL437508
DrugBankDB01717
ZINCZINC000096085195
PDB chain3be4 Chain A Residue 219 [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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PDB3be4 Crystal structure of Cryptosporidium parvum adenylate kinase cgd5_3360.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		P14 G15 G17 K18 G19 T20 T36 G37 L40 R41 N62 F63 V64 G90 R93 Q97 R128 R132 I141 Y142 H143 Y146 R165 R176 P206
Binding residue
(residue number reindexed from 1)		P14 G15 G17 K18 G19 T20 T36 G37 L40 R41 N60 F61 V62 G88 R91 Q95 R126 R130 I139 Y140 H141 Y144 R163 R174 P204
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K18 R93 R132 R165 R176
Catalytic site (residue number reindexed from 1) K18 R91 R130 R163 R174
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004017 adenylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016776 phosphotransferase activity, phosphate group as acceptor
GO:0019205 nucleobase-containing compound kinase activity
GO:0050145 nucleoside monophosphate kinase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0046940 nucleoside monophosphate phosphorylation
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:3be4, PDBe:3be4, PDBj:3be4
PDBsum3be4
PubMed
UniProtQ5CRC5

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