Structure of PDB 3ztd Chain F Binding Site BS01

Receptor Information

>3ztd Chain F (length=142) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSY
RGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERC
LQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQE

Ligand information

Ligand ID

ZTD

InChI

InChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1

InChIKey

HMFSOBWOOWBCBL-WBVHZDCISA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(N2C(C(=O)NCc1ccc(C(=O)OC)cc1)CC(O)C2)Cc3onc(c3)C
OpenEye OEToolkits 1.9.2	Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)C(=O)OC)O
CACTVS 3.385	COC(=O)c1ccc(CNC(=O)[CH]2C[CH](O)CN2C(=O)Cc3onc(C)c3)cc1
CACTVS 3.385	COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc3onc(C)c3)cc1
OpenEye OEToolkits 1.9.2	Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)C(=O)OC)O

Formula

C20 H23 N3 O6

Name

METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLYL}AMINO)METHYL]BENZOATE

PDB chain

3ztd Chain F Residue 1205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3ztd Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface.
Resolution	2.79 Å
Binding residue (original residue number in PDB)	W88 F91 Y98 P99 R107 H110 S111 Y112 H115 W117
Binding residue (residue number reindexed from 1)	W26 F29 Y36 P37 R45 H48 S49 Y50 H53 W55
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3ztd, PDBe:3ztd, PDBj:3ztd
PDBsum	3ztd
PubMed	23102223
UniProt	P40337\|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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