Structure of PDB 5ajv Chain B Binding Site BS01

Receptor Information
>5ajv Chain B (length=435) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELTQSRVQKIWVPVDHLPRSNSPTVIVMVGLPARGKTYISKKLTRYLNW
IGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVK
SYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVV
ASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLS
LIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNL
QGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEAL
RLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGE
SYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLK
CPLHTVLKLTPVAYGCRVESIYLNVESVCTHRERS
Ligand information
Ligand ID8R2
InChIInChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1
InChIKeyCOLOVWUHIINYEF-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)C(CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N
ACDLabs 12.01O=C(Nc3ccc(Oc1cc2c(cc1)nc(c2C#N)N)cc3)C(N)CO
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)[C@H](CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N
CACTVS 3.385N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
CACTVS 3.385N[CH](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
FormulaC18 H17 N5 O3
Name(2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide
ChEMBLCHEMBL3422654
DrugBank
ZINCZINC000034281222
PDB chain5ajv Chain B Residue 1449 [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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PDB5ajv Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		R45 Y49 I50 V214 V217 G218 L238 M239 I241
Binding residue
(residue number reindexed from 1)		R35 Y39 I40 V204 V207 G208 L228 M229 I231
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.24,IC50=0.575uM
BindingDB: IC50=>30000nM
Enzymatic activity
Enzyme Commision number 2.7.1.105: 6-phosphofructo-2-kinase.
3.1.3.46: fructose-2,6-bisphosphate 2-phosphatase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003873 6-phosphofructo-2-kinase activity
GO:0004331 fructose-2,6-bisphosphate 2-phosphatase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006000 fructose metabolic process
GO:0006003 fructose 2,6-bisphosphate metabolic process
GO:0006096 glycolytic process
GO:0006915 apoptotic process
GO:0010001 glial cell differentiation
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
GO:0061744 motor behavior
Cellular Component
GO:0005654 nucleoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ajv, PDBe:5ajv, PDBj:5ajv
PDBsum5ajv
PubMed25849762
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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