4Q78A

Structure-assisted design of carborane-based inhibitors of carbonic anhydrase
Genus: 74
Alphaknot: P00918
Slipknot S +31

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Knot core range Knot core length Knot tails range Slipknot tails range Slipknot loops range N-end length C-end length Type
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+31 23-256 234 1-22, 257-259 22 3 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 7x +31

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Knot core range Knot core length Knot tails range Slipknot tails range Slipknot loops range N-end length C-end length Type
+ 31 22-256 235 1-21, 257-259 21 3 knot
Fingerprint Knot forming loop Loop type
K +31 His3 ... His94 <->
Bridging ionZn301
<-> His96 ...
Chain closureLys261 <-> His3
 probabilistic
K +31
Chain closureHis3 <-> Lys261
... Glu205 <->
Bridging ionMbo303
<-> Gln137 ... His3		 probabilistic
K +31 His3 ... His96 <->
Bridging ionZn301
<-> His119 ...
Chain closureLys261 <-> His3
 probabilistic
K +31 His3 ... His94 <->
Bridging ionZn301
<-> His119 ...
Chain closureLys261 <-> His3
 probabilistic
K +31
Chain closureHis3 <-> Lys261
... Glu205 <->
Bridging ionMbo303
<-> Gln137 ... His96 <->
Bridging ionZn301
<-> His94 ... His3		 probabilistic
K +31
Chain closureHis3 <-> Lys261
... Glu205 <->
Bridging ionMbo303
<-> Gln137 ... His119 <->
Bridging ionZn301
<-> His96 ... His3		 probabilistic
K +31
Chain closureHis3 <-> Lys261
... Glu205 <->
Bridging ionMbo303
<-> Gln137 ... His119 <->
Bridging ionZn301
<-> His94 ... His3		 probabilistic
Chain Sequence
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
Whole chain analysis

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Subchain analysis 

Knotoid cutoff: 0.5


Knotoid matrix content: 1


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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 26-256 231 1-25, 257-258 25 2 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 Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.
pubmed doi rcsb
molecule tags Lyase/lyase inhibitor
molecule keywords Carbonic anhydrase 2
total genus Genus: 74
ec nomenclature ec 4.2.1.1: Carbonic anhydrase.
pdb deposition date 2014-04-24
KnotProt deposition date 2018-10-19

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)
How to cite
KnotProt | Interdisciplinary Laboratory of Biological Systems Modelling
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