Structure of PDB 4kbz Chain A Binding Site BS01

Receptor Information
>4kbz Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKPLPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGK
FTDGQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCN
GKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDW
DAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRY
AITVWYFDADERARAKVKYEKGLRVELNKPS
Ligand information
Ligand ID1QA
InChIInChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyKPGRSPXHOOAVBE-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O
CACTVS 3.370OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3
ACDLabs 12.01O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O
FormulaC19 H14 N4 O4 S
Name(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid
ChEMBLCHEMBL3310395
DrugBank
ZINCZINC000095920821
PDB chain4kbz Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4kbz ?
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R252 W258 M299 Y303 Y310 H313 D315 R322 I327 L343 H374 V376 R383 W389 K408
Binding residue
(residue number reindexed from 1)		R68 W74 M115 Y119 Y126 H129 D131 R138 I143 L159 H190 V192 R199 W205 K221
Annotation score1
Binding affinityBindingDB: IC50=2800nM
Enzymatic activity
Enzyme Commision number 1.14.11.29: hypoxia-inducible factor-proline dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0031418 L-ascorbic acid binding

View graph for
Molecular Function
External links
PDB RCSB:4kbz, PDBe:4kbz, PDBj:4kbz
PDBsum4kbz
PubMed
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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