Structure of PDB 4bzc Chain A Binding Site BS03

Receptor Information
>4bzc Chain A (length=476) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHN
RFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCHDLGHGPF
SHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEE
DICFIKEQIVGPLEDSLWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFA
RDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTRN
SLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDME
AYTKLTDNIFLEILYSTDPKLKDAREILKQIEYRNLFKYVGETQPTGQDY
ESLPKEVASAKPKVLLDVKLKAEDFIVDVINMDYGMQEKNPIDHVSFYCK
TAPNRAIRITKNQVSQLLPEKFAEQLIRVYCKKVDRKSLYAARQYFVQWC
ADRNFTKPQDGDVIAPLITPQKKEWN
Ligand information
Ligand IDT8T
InChIInChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1
InChIKeyIOCRYHATDKHWPM-KUFCIHQDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
CACTVS 3.385NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)N)CC3O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
FormulaC10 H16 N5 O12 P3 S
Name2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
ChEMBL
DrugBank
ZINC
PDB chain4bzc Chain A Residue 800 [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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PDB4bzc Mechanism of Allosteric Activation of Samhd1 by Dgtp
Resolution2.88 Å
Binding residue
(original residue number in PDB)		V156 F157 R372 H376 K377
Binding residue
(residue number reindexed from 1)		V43 F44 R255 H259 K260
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q149 H167 H206 D207 H210 H215 D218 H233 D311 K312 D319 R366
Catalytic site (residue number reindexed from 1) Q36 H54 H93 D94 H97 H102 D105 H120 D194 K195 D202 R249
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:4bzc, PDBe:4bzc, PDBj:4bzc
PDBsum4bzc
PubMed24141705
UniProtQ9Y3Z3|SAMH1_HUMAN Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 (Gene Name=SAMHD1)

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