Structure of PDB 1zrh Chain A Binding Site BS01

Receptor Information
>1zrh Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAPNGSAQQLPQTIIIGVRKGGTRALLEMLSLHPDVAAAENEVHFFDWEE
HYSHGLGWYLSQMPFSWPHQLTVEKTPAYFTSPKVPERVYSMNPSIRLLL
ILRDPSERVLSDYTQVFYNHMQKHKPYPSIEEFLVRDGRLNVDYKALNRS
LYHVHMQNWLRFFPLRHIHIVDGDRLIRDPFPEIQKVERFLKLSPQINAS
NFYFNKTKGFYCLRDSGRDRCLHESKGRAHPQVDPKLLNKLHEYFHEPNK
KFFELVGRTFDWH
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain1zrh Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zrh Crystal structure of Human heparan sulfate glucosamine 3-O-sulfotransferase 1 in complex with PAP
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K31 G33 T34 R35 A36 R114 S122 I188 F221 L233 K237 G238 R239 H241
Binding residue
(residue number reindexed from 1)		K20 G22 T23 R24 A25 R103 S111 I177 F210 L222 K226 G227 R228 H230
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.2.23: [heparan sulfate]-glucosamine 3-sulfotransferase 1.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0008467 [heparan sulfate]-glucosamine 3-sulfotransferase 1 activity
GO:0016740 transferase activity
Biological Process
GO:0006024 glycosaminoglycan biosynthetic process
GO:0015012 heparan sulfate proteoglycan biosynthetic process
GO:0015015 heparan sulfate proteoglycan biosynthetic process, enzymatic modification
Cellular Component
GO:0005794 Golgi apparatus
GO:0005796 Golgi lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1zrh, PDBe:1zrh, PDBj:1zrh
PDBsum1zrh
PubMed
UniProtO14792|HS3S1_HUMAN Heparan sulfate glucosamine 3-O-sulfotransferase 1 (Gene Name=HS3ST1)

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