Structure of PDB 3acl Chain A Binding Site BS02

Receptor Information
>3acl Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGG
FPDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHA
EMPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVI
SGEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVY
IGPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQ
HGPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN
Ligand information
Ligand ID3F1
InChIInChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1
InChIKeyIMUPOWQOXOCVBN-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3ccccc3
CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2
CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)N=S(C)c2ccc(cc2)OCc3ccccc3
FormulaC21 H21 N O3 S2
NameN-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide;
N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000004321874
PDB chain3acl Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3acl A small-molecule inhibitor shows that pirin regulates migration of melanoma cells
Resolution2.35 Å
Binding residue
(original residue number in PDB)		D43 F53 H56 S65 Y66 M73 Q115 W117
Binding residue
(residue number reindexed from 1)		D41 F51 H54 S63 Y64 M71 Q113 W115
Annotation score1
Binding affinityMOAD: Kd=0.6uM
PDBbind-CN: -logKd/Ki=6.22,Kd=0.6uM
Enzymatic activity
Enzyme Commision number 1.13.11.24: quercetin 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0003712 transcription coregulator activity
GO:0005515 protein binding
GO:0008127 quercetin 2,3-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006366 transcription by RNA polymerase II
GO:0007586 digestion
GO:0030099 myeloid cell differentiation
GO:0030224 monocyte differentiation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016604 nuclear body

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3acl, PDBe:3acl, PDBj:3acl
PDBsum3acl
PubMed20711196
UniProtO00625|PIR_HUMAN Pirin (Gene Name=PIR)

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