4Z0QA

Carbonic anhydrase inhibitors: design and synthesis of new heteroaryl-n-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hca vii, hca ix, and hca xiv)
Slipknot S +31
Knot core range Knot core length Knot tails range Slipknot tails range Slipknot loops range N-end length C-end length Type
view details
+31 25-257 233 1-24, 258-259 24 2 knot
Chain Sequence
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
Note, that the numbers in the matrix denote the consecutive residues in the loop, not the index of amino acids in the chain!
Knot K 3x +31
Knot core range Knot core length Knot tails range Slipknot tails range Slipknot loops range N-end length C-end length Type
+ 31 23-257 235 258-259 1-1 2-22 1 1 slipknot
Fingerprint Knot forming loop Loop type
K +31
Chain closureHis3 <-> Lys261
... His96 <->
Bridging ionZn1001
<-> His94 ... His3
probabilistic
K +31 His3 ... His96 <->
Bridging ionZn1001
<-> His119 ...
Chain closureLys261 <-> His3
probabilistic
K +31 His3 ... His94 <->
Bridging ionZn1001
<-> His119 ...
Chain closureLys261 <-> His3
probabilistic
Chain Sequence
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
Whole chain analysis
Subchain analysis 

Knotoid cutoff: 0.5


Knotoid matrix content: 1

Knot core range Knot core length Knot tails range Slipknot tails range Slipknot loops range N-end length C-end length Type
view details
3.1 27-257 231 1-26, 258-258 26 1 knot
view details
2.1 25-252 228 1-24 258-258 253-257 24 1 slipknot
sequence length 258
structure length 258
publication title Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms.
pubmed doi rcsb
molecule tags Lyase
molecule keywords Carbonic anhydrase 2
source organism Homo sapiens
total genus Genus: 73
ec nomenclature ec 4.2.1.1: Carbonic anhydrase.
pdb deposition date 2015-03-26
KnotProt deposition date 2018-10-20

pfam database annotations

chain Pfam Accession Code Pfam Family Identifier Pfam Description
A PF00194 Carb_anhydrase Eukaryotic-type carbonic anhydrase
Image from the rcsb pdb (www.rcsb.org)
1AM6A 1AVNA 1BCDA 1BN1A 1BN3A 1BN4A 1BNMA 1BNNA 1BNQA
similar chains in the KnotProt database (40% sequence similarity)
None
similar chains in the pdb database (40% sequence similarity)

 
#similar chains in the KnotProt database (40% sequence similarity)
1AM6 A; 1AVN A; 1BCD A; 1BN1 A; 1BN3 A; 1BN4 A; 1BNM A; 1BNN A; 1BNQ A; 
#similar chains, but unknotted

#similar chains in the pdb database (40% sequence similarity)


KnotProt | Interdisciplinary Laboratory of Biological Systems Modelling
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