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Structure of PDB 6eee Chain L Binding Site BS01

Receptor Information >6eee Chain L (length=510) Species: 137071 (Plasmodium falciparum HB3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP KENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVA VGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFR FFLETLFYEYMTDERFKSEYIKHLGVYINNADTYKEEVEKARVYYFGTYY ASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLS VGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMI DLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGD IITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLY SLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYAD INQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGV RLLTEFVLND

Ligand information Ligand ID J4V InChI InChI=1S/C25H25F3N2O3/c26-19-10-16(11-20(27)22(19)28)14-1-3-15(4-2-14)23(25(32)30-33)29-24(31)21-17-6-12-5-13(8-17)9-18(21)7-12/h1-4,10-13,17-18,21,23,33H,5-9H2,(H,29,31)(H,30,32)/t12-,13+,17-,18+,21-,23-/m1/s1 InChIKey CETVPXTYHVOGCT-YMWQUUDPSA-N SMILES Software SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5 CACTVS 3.385 ONC(=O)[CH](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5 ACDLabs 12.01 C1C3CC2CC(CC1C2)C3C(NC(c4ccc(cc4)c5cc(F)c(F)c(F)c5)C(=O)NO)=O OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5 OpenEye OEToolkits 2.0.6 c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5 Formula C25 H25 F3 N2 O3 Name (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide ChEMBL DrugBank ZINC PDB chain 6eee Chain L Residue 1001 [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 6eee Hydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases. Resolution 2.3 Å Binding residue (original residue number in PDB) K374 D379 M392 D459 A460 E461 L487 T488 G489 L492 Binding residue (residue number reindexed from 1) K281 D286 M299 D366 A367 E368 L394 T395 G396 L399 Annotation score 1 Binding affinity MOAD: Ki=28.9nM

Enzymatic activity Catalytic site (original residue number in PDB) K386 R463 Catalytic site (residue number reindexed from 1) K293 R370 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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