Structure of PDB 4zyq Chain I Binding Site BS01

Receptor Information
>4zyq Chain I (length=518) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
GKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSV
AVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLF
RFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKAR
VYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEE
LKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNL
KAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVS
KNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIA
TLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRA
TLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKA
RKPKGFGVRLLTEFVLND
Ligand information
Ligand ID4U6
InChIInChI=1S/C20H24N4O4/c1-20(2,3)19(26)22-16(18(25)24-28)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(21)23-27/h4-11,16,27-28H,1-3H3,(H2,21,23)(H,22,26)(H,24,25)/t16-/m1/s1
InChIKeyPJBKHMHOENYLFA-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cccc(c2)C(N)=NO
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NC(c1ccc(cc1)c2cccc(c2)C(=NO)N)C(=O)NO
ACDLabs 12.01CC(C)(C)C(NC(C(=O)NO)c1ccc(cc1)c2cc(ccc2)/C(N)=N/O)=O
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cccc(c2)/C(=N/O)/N)C(=O)NO
CACTVS 3.385CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O
FormulaC20 H24 N4 O4
NameN-{(1R)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
ChEMBL
DrugBank
ZINCZINC000584905148
PDB chain4zyq Chain I Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zyq Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D379 M392 F398 D459 E461 L487 T488 G489 L492
Binding residue
(residue number reindexed from 1)		D294 M307 F313 D374 E376 L402 T403 G404 L407
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K301 R378
Enzyme Commision number 3.4.11.1: leucyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019538 protein metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zyq, PDBe:4zyq, PDBj:4zyq
PDBsum4zyq
PubMed26807544
UniProtA0A024V0B1

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