Structure of PDB 6qej Chain A Binding Site BS01

Receptor Information
>6qej Chain A (length=360) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVQTDPPSVPICDLYPNGVFPKGQECEYPPWRTSEEKKALDQASEEIWND
FREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLA
FPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVT
FNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGK
TYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGS
TGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRR
WLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTC
KEVVSRGDDY
Ligand information
Ligand IDHZT
InChIInChI=1S/C14H13FN4O2S2/c15-12-5-3-11(4-6-12)8-19(9-13-16-10-17-18-13)23(20,21)14-2-1-7-22-14/h1-7,10H,8-9H2,(H,16,17,18)
InChIKeyUGVZRLMKBSBNEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(CN(Cc2[nH]ncn2)[S](=O)(=O)c3sccc3)cc1
OpenEye OEToolkits 2.0.6c1cc(sc1)S(=O)(=O)N(Cc2ccc(cc2)F)Cc3[nH]ncn3
FormulaC14 H13 F N4 O2 S2
Name~{N}-[(4-fluorophenyl)methyl]-~{N}-(1~{H}-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6qej Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB6qej Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		H231 D251 D262 H331 H339 E364 A414 Y444
Binding residue
(residue number reindexed from 1)		H113 D133 D144 H213 H221 E246 A296 Y326
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D251 D262 H331 H339 E364 E459
Catalytic site (residue number reindexed from 1) D133 D144 H213 H221 E246 E341
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qej, PDBe:6qej, PDBj:6qej
PDBsum6qej
PubMed30939017
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

[Back to BioLiP]