Structure of PDB 5mhl Chain B Binding Site BS02

Receptor Information
>5mhl Chain B (length=697) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPNNSNAAEDDLPTVELQGVVPRGVNLQEFLNVTSVHLFKERWDTNKVDH
HTDKYENNKLIVRRGQSFYVQIDFSRPYDPRRDLFRVEYVIGRYPQENKG
TYIPVPIVSELQSGKWGAKIVMREDRSVRLSIQSSPKCIVGKFRMYVAVW
TPYGVLRTSRNPETDTYILFNPWCEDDAVYLDNEKEREEYVLNDIGVIFY
GEVNDIKTRSWSYGQFEDGILDTCLYVMDRAQMDLSGRGNPIKVSRVGSA
MVNAKDDEGVLVGSWDNIYAYGVPPSAWTGSVDILLEYRSSENPVRYGQC
WVFAGVFNTFLRCLGIPARIVTNYFSAHDNDANLQMDIFLEEDGNVNSKL
TKDSVWNYHCWNEAWMTRPDLPVGFGGWQAVDSTPQENSDGMYRCGPASV
QAIKHGHVCFQFDAPFVFAEVNSDLIYITAHVVENVDATHIGKLIVTKQI
GGDGMMDITDTYKFQEGQEEERLALETALMYGRSNVDMDFEVENAVLGKD
FKLSITFRNNSHNRYTITAYLSANITFYTGVPKAEFKKETFDVTLEPLSF
KKEAVLIQAGEYMGQLLEQASLHFFVTARINETRDVLAKQKSTVLTIPEI
IIKVRGTQVVSDMTVIVEFTNPLKETLRNVWVHLDGPGVTRPMKKMFREI
RPNSTVQWEEVCRPWVSGHRKLIASMSSDSLRHVYGELDVQIQRRPS
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5mhl Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mhl Structure of active coagulation factor XIII triggered by calcium binding: basis for the design of next-generation anticoagulants.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D343 D345 N347 Q349 D351 D367
Binding residue
(residue number reindexed from 1)		D329 D331 N333 Q335 D337 D353
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) W279 C314 H373 D396 Y560
Catalytic site (residue number reindexed from 1) W265 C300 H359 D382 Y528
Enzyme Commision number 2.3.2.13: protein-glutamine gamma-glutamyltransferase.
Gene Ontology
Molecular Function
GO:0003810 protein-glutamine gamma-glutamyltransferase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0007596 blood coagulation
GO:0018149 peptide cross-linking
GO:0072378 blood coagulation, fibrin clot formation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0031093 platelet alpha granule lumen
GO:0062023 collagen-containing extracellular matrix
GO:0072562 blood microparticle
GO:1990234 transferase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5mhl, PDBe:5mhl, PDBj:5mhl
PDBsum5mhl
PubMed
UniProtP00488|F13A_HUMAN Coagulation factor XIII A chain (Gene Name=F13A1)

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