Structure of PDB 6qf7 Chain D Binding Site BS01

Receptor Information
>6qf7 Chain D (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SCGQRVVGGLVALRGAHPYIAALYWGHSFCAGSLIAPCWVLTAAHCLQDR
PAPEDLTVVLGQERRNHSCEPCQTLAVRSYRLHEAFSPVSYQHDLALLRL
QEDADGSCALLSPYVQPVCLPSGAARPSETTLCQVAGWGHQFEGAEEYAS
FLQEAQVPFLSLERCSAPDVHGSSILPGMLCAGFLEGGTDACQGDSGGPL
VCEDRRLTLQGIISWGSGCGDRNKPGVYTDVAYYLAWIREHTVS
Ligand information
Ligand ID0G6
InChIInChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
InChIKeyDVFLYEYCMMLBTQ-VSZNYVQBSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
FormulaC21 H34 Cl N6 O3
NameD-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
PPACK
ChEMBL
DrugBankDB06841
ZINC
PDB chain6qf7 Chain D Residue 703 [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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PDB6qf7 Crystal structures of the recombinant beta-factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		H393 Y439 D538 A539 S544 S563 W564 G565
Binding residue
(residue number reindexed from 1)		H45 Y91 D190 A191 S196 S214 W215 G216
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H393 D442 Q541 G542 D543 S544
Catalytic site (residue number reindexed from 1) H45 D94 Q193 G194 D195 S196
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:6qf7, PDBe:6qf7, PDBj:6qf7
PDBsum6qf7
PubMed31205020
UniProtP00748|FA12_HUMAN Coagulation factor XII (Gene Name=F12)

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