Structure of PDB 8g1v Chain A Binding Site BS01

Receptor Information
>8g1v Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGF
RYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIAL
LELEKPAEYSSMVRPISLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQ
KGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEA
DGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
Ligand information
Ligand IDYIL
InChIInChI=1S/C30H41N7O5S/c1-18(2)14-23(35-26(39)16-20-8-6-9-21(15-20)17-34-19(3)38)27(40)37-25(12-7-13-33-29(31)32)30(41,42)28-36-22-10-4-5-11-24(22)43-28/h4-6,8-11,15,18,23,25,41-42H,7,12-14,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,37,40)(H4,31,32,33)/t23-,25-/m0/s1
InChIKeyPJRWAYIGCZNXHI-ZCYQVOJMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCC[C@@H](C(c1nc2ccccc2s1)(O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc3cccc(c3)CNC(=O)C
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)(O)O)NC(=O)Cc3cccc(c3)CNC(=O)C
CACTVS 3.385CC(C)C[CH](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=O)N[CH](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2
CACTVS 3.385CC(C)C[C@H](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=O)N[C@@H](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2
FormulaC30 H41 N7 O5 S
NameN~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide
ChEMBL
DrugBank
ZINC
PDB chain8g1v Chain A Residue 912 [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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PDB8g1v Use of protease substrate specificity screening in the rational design of selective protease inhibitors with unnatural amino acids: Application to HGFA, matriptase and hepsin
Resolution1.35 Å
Binding residue
(original residue number in PDB)		I640 H656 F708 Q783 D799 S800 C801 Q802 G803 D804 S805 W826 G827
Binding residue
(residue number reindexed from 1)		I26 H42 F94 Q169 D185 S186 C187 Q188 G189 D190 S191 W212 G213
Annotation score1
External links
PDB RCSB:8g1v, PDBe:8g1v, PDBj:8g1v
PDBsum8g1v
PubMed39073183
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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