Structure of PDB 6x0s Chain C Binding Site BS01

Receptor Information
>6x0s Chain C (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SCGQRLRVVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQ
DRPAPEDLTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALL
RLQEDADGSCALLSPYVQPVCLPSLCQVAGWGHQFEGAEEYASFLQEAQV
PFLSLERCSAPDVHGSSILPGMLCAGFLEGGTDACQGDSGGPLVCEDQAA
ERRLTLQGIISWGSGCGDRNKPGVYTDVAYYLAWIREHTV
Ligand information
Ligand IDUJA
InChIInChI=1S/C32H42ClN5O3S/c33-23-13-14-29-26(19-23)36-32(41-29)37-15-16-38(28(21-37)30(39)34-20-25-12-7-17-42-25)31(40)27(18-22-8-3-1-4-9-22)35-24-10-5-2-6-11-24/h7,12-14,17,19,22,24,27-28,35H,1-6,8-11,15-16,18,20-21H2,(H,34,39)/t27-,28+/m1/s1
InChIKeyWQMFHHFJPDQBMH-IZLXSDGUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)C2CN(CCN2C(=O)C(CC3CCCCC3)NC4CCCCC4)c5nc6cc(ccc6o5)Cl
CACTVS 3.385Clc1ccc2oc(nc2c1)N3CCN([CH](C3)C(=O)NCc4sccc4)C(=O)[CH](CC5CCCCC5)NC6CCCCC6
CACTVS 3.385Clc1ccc2oc(nc2c1)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC3CCCCC3)NC4CCCCC4)c5nc6cc(ccc6o5)Cl
ACDLabs 12.01C3N(c1oc2c(n1)cc(Cl)cc2)CCN(C3C(NCc4cccs4)=O)C(=O)C(CC5CCCCC5)NC6CCCCC6
FormulaC32 H42 Cl N5 O3 S
Name(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6x0s Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6x0s Structure of human plasma factor XIIa in complex with (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 7)
Resolution1.898 Å
Binding residue
(original residue number in PDB)		S395 F396 C397 H412 Y458 A558 C559 Q560 S563 S585 W586 G587 G589
Binding residue
(residue number reindexed from 1)		S30 F31 C32 H47 Y93 A184 C185 Q186 S189 S211 W212 G213 G215
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H412 D461 Q560 G561 D562 S563
Catalytic site (residue number reindexed from 1) H47 D96 Q186 G187 D188 S189
Enzyme Commision number 3.4.21.38: coagulation factor XIIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6x0s, PDBe:6x0s, PDBj:6x0s
PDBsum6x0s
PubMed
UniProtP00748|FA12_HUMAN Coagulation factor XII (Gene Name=F12)

[Back to BioLiP]