Structure of PDB 1zom Chain A Binding Site BS01

Receptor Information
>1zom Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
Ligand information
Ligand ID339
InChIInChI=1S/C29H45BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22,27,35H,4-7,12-13,31-32H2,1-3H3,(H,38,43)(H,40,42)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
InChIKeyHWZOXFNZLMNLSU-MNAPGUCWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(CCCNC(N)N)C(=O)c1nccs1)NC(=O)C(CCCNC(=O)N)NC(=O)NC(C)c2ccc(cc2)Br
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)N[C@H](C)c2ccc(cc2)Br
CACTVS 3.341CC(C)[CH](NC(=O)[CH](CCCNC(N)=O)NC(=O)N[CH](C)c1ccc(Br)cc1)C(=O)N[CH](CCCNC(N)N)C(=O)c2sccn2
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)N)C(=O)c2sccn2
ACDLabs 10.04O=C(c1nccs1)C(NC(=O)C(NC(=O)C(NC(=O)NC(c2ccc(Br)cc2)C)CCCNC(=O)N)C(C)C)CCCNC(N)N
FormulaC29 H45 Br N10 O5 S
Name(S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
ChEMBL
DrugBank
ZINCZINC000058638450
PDB chain1zom Chain A Residue 1001 [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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PDB1zom Design, synthesis, and biological evaluation of peptidomimetic inhibitors of factor XIa as novel anticoagulants.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H57 E98 H174 D189 A190 C191 K192 G193 D194 S195 W215 G216 E217
Binding residue
(residue number reindexed from 1)		H44 E89 H165 D182 A183 C184 K185 G186 D187 S188 W208 G209 E210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=30nM
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 K185 G186 D187 S188 G189
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1zom, PDBe:1zom, PDBj:1zom
PDBsum1zom
PubMed17181160
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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