Structure of PDB 5q0c Chain C Binding Site BS01

Receptor Information
>5q0c Chain C (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDMLTLTRYVMEKGRQAKGTGELTQLLNSMLTAIKAISSAVRKAGLAHLY
GIAGSVNVTGDEVKKLDVLSNSLVINMLQSSYSTCVLVSEENKDAIITAK
EKRGKYVVCFDPLDGSSNIDCLASIGTIFAIYRKTSEDEPSEKDALQCGR
NIVAAGYALYGSATLVALSTGQGVDLFMLDPALGEFVLVEKDVKIKKKGK
IYSLNEGYAKYFDAATTEYVQKKKFPEDGSAPYGARYVGSMVADVHRTLV
YGGIFLYPANQKSPKGKLRLLYECNPVAYIIEQAGGLATTGTQPVLDVKP
EAIHQRVPLILGSPEDVQEYLTCVQKNQ
Ligand information
Ligand ID96G
InChIInChI=1S/C15H12BrN3O4S3/c1-23-10-4-2-9(3-5-10)11-6-7-13(24-11)26(21,22)19-14(20)18-15-17-8-12(16)25-15/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyVEONXVUGUSCRAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
ACDLabs 12.01C(Nc1ncc(s1)Br)(NS(c2ccc(s2)c3ccc(cc3)OC)(=O)=O)=O
FormulaC15 H12 Br N3 O4 S3
NameN-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5q0c Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5q0c Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylurea and with f2,6p
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M19 K21 G22 R23 G27 G29 L31 T32 Q180
Binding residue
(residue number reindexed from 1)		M11 K13 G14 R15 G19 G21 L23 T24 Q172
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.11: fructose-bisphosphatase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0042132 fructose 1,6-bisphosphate 1-phosphatase activity
GO:0042578 phosphoric ester hydrolase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005986 sucrose biosynthetic process
GO:0006000 fructose metabolic process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006094 gluconeogenesis
GO:0030388 fructose 1,6-bisphosphate metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0030018 Z disc
GO:0070062 extracellular exosome
GO:0070161 anchoring junction

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5q0c, PDBe:5q0c, PDBj:5q0c
PDBsum5q0c
PubMed
UniProtO00757|F16P2_HUMAN Fructose-1,6-bisphosphatase isozyme 2 (Gene Name=FBP2)

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