Structure of PDB 7rbw Chain A Binding Site BS01

Receptor Information
>7rbw Chain A (length=381) Species: 2499473 (Boana punctata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDLKDDHDPFLPEDHKKALFVYQKPALNNINFAFKMYRQLARDHPTENIV
ISPVSISSALALLSLGAKGHTHSQIVERLGYNTSEIPEQQIHESFHKQLD
VVDDKDRDLEFEHGNALFTCKEHKIHQTFLDDAKKFYHSEVIPTDFKNTE
EAKNQINSYVEKSTHGKITNILDSVDQDAMIALINFIYLRANWQHPFDEK
LTKEGDFHVDKDTTVKVPFMRRRGIYKMAYTDDIIMVTIPYNGSVEMFLA
MTKMGKLSELEQNLNRERSLKWREIMQYQLIDLSLPKLSVSGILNLKETL
SKLGIVDVFSNHADLSGITDESHLKVSKAIHKAMMSFDEHGEADPLMLPP
HFKFDYPFIFRVQDLKTKNPLLVGRIANPQK
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain7rbw Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rbw Structural and Functional Characterization of a Biliverdin-Binding Near-Infrared Fluorescent Protein From the Serpin Superfamily.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y49 A60 F61 Y64 T265 F275 L291 N292 R293 S296 W299 R300 I395 R397 Q399
Binding residue
(residue number reindexed from 1)		Y22 A33 F34 Y37 T238 F248 L264 N265 R266 S269 W272 R273 I359 R361 Q363
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
Biological Process
GO:0010466 negative regulation of peptidase activity
GO:0010951 negative regulation of endopeptidase activity
Cellular Component
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7rbw, PDBe:7rbw, PDBj:7rbw
PDBsum7rbw
PubMed34798132
UniProtA0A7D7FB99

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