Structure of PDB 1zpz Chain A Binding Site BS01

Receptor Information

>1zpz Chain A (length=233) Species: 9606 (Homo sapiens)

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPISLPSKGDRTDCWVTGWGYRKLRDKIQNTLQKAKIPLVT
NEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVG
ITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA

Ligand information

• Ligand ID: BUK
• InChI: InChI=1S/C27H42BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21-22,25,32,39H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+,22+,25+/m1/s1
• InChIKey: JOESWSPHHQIQBV-JJYDKGGZSA-N
• SMILES:
  CACTVS 3.341: CC(C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)N[CH](C)c1ccc(Br)cc1)C(=O)N[CH](CCCNC(N)=N)[CH](O)[CH]2NC=CS2
  CACTVS 3.341: CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)[C@H]2NC=CS2
  ACDLabs 10.04: Brc1ccc(cc1)C(NC(=O)NC(C(=O)NC(C(=O)NC(C(O)C2SC=CN2)CCCNC(=[N@H])N)C(C)C)CC(=O)N)C
  OpenEye OEToolkits 1.5.0: [H]N=C(N)NCCCC(C(C1NC=CS1)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)NC(C)c2ccc(cc2)Br
  OpenEye OEToolkits 1.5.0: [H]/N=C(/N)\NCCC[C@@H]([C@@H](C1NC=CS1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)N[C@H](C)c2ccc(cc2)Br
• Formula: C27 H42 Br N9 O5 S
• Name: N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE;
  N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KETOTHIAZOLE
• ZINC: ZINC000150342487
• PDB chain: 1zpz Chain A Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1zpz Design, Synthesis and Biological Evaluation of Peptidomimetic FXIa Inhibitors
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): H57 E98 D189 A190 C191 K192 G193 D194 S195 S214 W215 G216
• Binding residue (residue number reindexed from 1): H44 E89 D178 A179 C180 K181 G182 D183 S184 S203 W204 G205
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 K192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H44 D93 K181 G182 D183 S184 G185
• Enzyme Commision number: 3.4.21.27: coagulation factor XIa.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1zpz, PDBe:1zpz, PDBj:1zpz
• PDBsum: 1zpz
• UniProt: P03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)