Structure of PDB 5cjf Chain A Binding Site BS02

Receptor Information
>5cjf Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWTYEGPHGQDHWPASYPECGNNAQSPIDIQTDSVTFDPDLPALQPHGYD
QPGTEPLDLHNNGHTVQLSLPSTLYLGGLPRKYVAAQLHLHWGQKGSPGG
SEHQINSEATFAELHIVHYDSDSYDSLSEAAERPQGLAVLGILIEVGETK
NIAYEHILSHLHEVRHKDQKTSVPPFNLRELLPKQLGQYFRYNGSLTTPP
CYQSVLWTVFYRRSQISMEQLEKLQGTLFSTEEEPSKLLVQNYRALQPLN
QRMVFASFIQAGSSYTT
Ligand information
Ligand ID520
InChIInChI=1S/C19H16N2O3S/c20-17-9-5-16(6-10-17)19(22)15-3-1-13(2-4-15)14-7-11-18(12-8-14)25(21,23)24/h1-12H,20H2,(H2,21,23,24)
InChIKeyXKAQFZLONLOUSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(=O)c3ccc(cc3)N
ACDLabs 12.01c1c(ccc(c1)N)C(c2ccc(cc2)c3ccc(S(=O)(=O)N)cc3)=O
FormulaC19 H16 N2 O3 S
Name4'-(4-aminobenzoyl)biphenyl-4-sulfonamide
ChEMBLCHEMBL3632844
DrugBank
ZINCZINC000263621222
PDB chain5cjf Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5cjf Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		H94 H119 S132 L198 T199 T200
Binding residue
(residue number reindexed from 1)		H89 H115 S128 L196 T197 T198
Annotation score1
Binding affinityMOAD: Ki=0.26nM
PDBbind-CN: -logKd/Ki=9.59,Ki=0.26nM
BindingDB: Ki=0.260000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H64 H89 H91 E102 H115 T197
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:5cjf, PDBe:5cjf, PDBj:5cjf
PDBsum5cjf
PubMed26497049
UniProtQ9ULX7|CAH14_HUMAN Carbonic anhydrase 14 (Gene Name=CA14)

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