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2A3B

Crystal structure of Aspergillus fumigatus chitinase B1 in complex with caffeine

Functional Information from GO Data
ChainGOidnamespacecontents
A0004553molecular_functionhydrolase activity, hydrolyzing O-glycosyl compounds
A0005975biological_processcarbohydrate metabolic process
A0008061molecular_functionchitin binding
B0004553molecular_functionhydrolase activity, hydrolyzing O-glycosyl compounds
B0005975biological_processcarbohydrate metabolic process
B0008061molecular_functionchitin binding
Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1001
ChainResidue
AARG126
AGLN414
AHOH1534
AHOH1883
BSER103

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1002
ChainResidue
ATHR149
AASP150
AHOH1657
AHOH1865

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1003
ChainResidue
BTHR149
BASP150
BHOH2684
BHOH2886

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 B 1004
ChainResidue
BHIS339
BVAL340
BHOH2702
BHOH2731

site_idAC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 B 1005
ChainResidue
BGLY392
BSER393
BHOH2730

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1006
ChainResidue
AASN181
AASP182
AHOH1797
AHOH1858

site_idAC7
Number of Residues2
DetailsBINDING SITE FOR RESIDUE SO4 B 1007
ChainResidue
BASN181
BASP182

site_idAC8
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1008
ChainResidue
AHIS229
ALEU230
ALYS231
AASP232
AHOH1624
AHOH1866
AHOH1890

site_idAC9
Number of Residues3
DetailsBINDING SITE FOR RESIDUE SO4 A 1009
ChainResidue
AASN354
AHOH1857
AHOH1874

site_idBC1
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 1010
ChainResidue
BHIS229
BLEU230
BLYS231
BASP232
BHOH2616
BHOH2738
BHOH2784

site_idBC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1011
ChainResidue
ASER103
ATRP104
ASER105
AHOH1781

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 1012
ChainResidue
BARG283
BALA289
BHOH2530
BHOH2708
BHOH2741
BHOH2824

site_idBC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CFF A 1433
ChainResidue
ATRP137
AASP246
APHE251
ACFF1435

site_idBC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CFF A 1434
ChainResidue
ATRP52
ATHR138
ATYR139
AHOH1779

site_idBC6
Number of Residues10
DetailsBINDING SITE FOR RESIDUE CFF A 1435
ChainResidue
APHE76
AGLY136
ATRP137
AASP175
AMET243
ATYR245
AASP246
ATRP384
ACFF1433
AHOH1638

site_idBC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CFF B 2433
ChainResidue
AGLN364
AASN367
BTRP52
BTHR138
BHOH2762

site_idBC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CFF B 2434
ChainResidue
BTRP137
BTYR178
BPHE251
BHOH2535
BHOH2624

site_idBC9
Number of Residues8
DetailsBINDING SITE FOR RESIDUE CFF B 2435
ChainResidue
BPHE76
BGLY136
BTRP137
BASP175
BGLU177
BMET243
BTYR245
BTRP384

Functional Information from PROSITE/UniProt
site_idPS01095
Number of Residues9
DetailsGH18_1 Glycosyl hydrolases family 18 (GH18) active site signature. FDGLDIDwE
ChainResidueDetails
APHE169-GLU177

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: Proton donor => ECO:0000255|PROSITE-ProRule:PRU01258
ChainResidueDetails
AGLU177
BGLU177

site_idSWS_FT_FI2
Number of Residues8
DetailsBINDING: BINDING => ECO:0000269|PubMed:16183021, ECO:0007744|PDB:2A3B
ChainResidueDetails
ATRP52
ATRP137
ATYR245
APHE251
BTRP52
BTRP137
BTYR245
BPHE251

site_idSWS_FT_FI3
Number of Residues10
DetailsBINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01258
ChainResidueDetails
AGLY108
BTRP384
AGLY135
ATYR178
AMET243
ATRP384
BGLY108
BGLY135
BTYR178
BMET243

site_idSWS_FT_FI4
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
AASN263
BASN263

Catalytic Information from CSA
site_idCSA1
Number of Residues3
DetailsAnnotated By Reference To The Literature 1ctn
ChainResidueDetails
AASP175
ATYR245
AGLU177

site_idCSA2
Number of Residues3
DetailsAnnotated By Reference To The Literature 1ctn
ChainResidueDetails
BASP175
BTYR245
BGLU177

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1ctn
ChainResidueDetails
AASP175
AGLU177

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1ctn
ChainResidueDetails
BASP175
BGLU177

site_idCSA5
Number of Residues2
DetailsAnnotated By Reference To The Literature 1ctn
ChainResidueDetails
AGLU177
AASP173

site_idCSA6
Number of Residues2
DetailsAnnotated By Reference To The Literature 1ctn
ChainResidueDetails
BGLU177
BASP173

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PDB entries from 2024-07-10

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