Structure of PDB 2p9a Chain A Binding Site BS03
Receptor Information
>2p9a Chain A (length=262) Species:
562
(Escherichia coli) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVN
EQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVI
KDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGA
AIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTF
TIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLR
KDDTIPAIISHD
Ligand information
Ligand ID
YE6
InChI
InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
InChIKey
XQMRHWSGTVEDFG-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(c2oc(c1c(Cl)cccc1)cc2)NN
CACTVS 3.341
NNC(=O)c1oc(cc1)c2ccccc2Cl
OpenEye OEToolkits 1.5.0
c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl
Formula
C11 H9 Cl N2 O2
Name
5-(2-chlorophenyl)furan-2-carbohydrazide
ChEMBL
CHEMBL200849
DrugBank
DB08757
ZINC
ZINC000004387691
PDB chain
2p9a Chain A Residue 267 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
2p9a
Inhibition of Monometalated Methionine Aminopeptidase: Inhibitor Discovery and Crystallographic Analysis.
Resolution
1.6 Å
Binding residue
(original residue number in PDB)
C59 Y62 H63 C70 H79 H178 W221
Binding residue
(residue number reindexed from 1)
C58 Y61 H62 C69 H78 H177 W220
Annotation score
1
Binding affinity
MOAD
: ic50=6.56uM
PDBbind-CN
: -logKd/Ki=5.18,IC50=6.56uM
BindingDB: IC50=77100nM
Enzymatic activity
Catalytic site (original residue number in PDB)
H79 D97 D108 H171 R175 H178 Q182 E204 N208 Q233 E235
Catalytic site (residue number reindexed from 1)
H78 D96 D107 H170 R174 H177 Q181 E203 N207 Q232 E234
Enzyme Commision number
3.4.11.18
: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177
aminopeptidase activity
GO:0004239
initiator methionyl aminopeptidase activity
GO:0008198
ferrous iron binding
GO:0008235
metalloexopeptidase activity
GO:0046872
metal ion binding
GO:0046914
transition metal ion binding
GO:0070006
metalloaminopeptidase activity
Biological Process
GO:0006508
proteolysis
Cellular Component
GO:0005829
cytosol
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:2p9a
,
PDBe:2p9a
,
PDBj:2p9a
PDBsum
2p9a
PubMed
17948983
UniProt
P0AE18
|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)
[
Back to BioLiP
]