Structure of PDB 2f14 Chain A Binding Site BS03

Receptor Information

>2f14 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK

Ligand information

Ligand ID

FL1

InChI

InChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40)

InChIKey

ZXJGFVGTIKDQMI-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=S(=O)(N)c1ccc(cc1)CCNC(=S)Nc5ccc(C=2c4c(OC=3C=2C=CC(=O)C=3)cc(O)cc4)c(C(=O)O)c5
CACTVS 3.341	N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N

Formula

C29 H23 N3 O7 S2

Name

5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID;
(4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN

PDB chain

2f14 Chain A Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2f14 Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX.
Resolution	1.71 Å
Binding residue (original residue number in PDB)	H94 H119 D130 F131 G132 L198 T199 T200 P202
Binding residue (residue number reindexed from 1)	H91 H116 D126 F127 G128 L194 T195 T196 P198
Annotation score	1
Binding affinity	MOAD: Kd=0.64nM PDBbind-CN: -logKd/Ki=9.19,Kd=0.64nM BindingDB: Ki=45nM

Enzymatic activity

Catalytic site (original residue number in PDB)	H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1)	H61 H91 H93 E103 H116 T195
Enzyme Commision number	4.2.1.1: carbonic anhydrase. 4.2.1.69: cyanamide hydratase.

Gene Ontology

	Molecular Function
GO:0004064	arylesterase activity
GO:0004089	carbonate dehydratase activity
GO:0005515	protein binding
GO:0008270	zinc ion binding
GO:0016829	lyase activity
GO:0018820	cyanamide hydratase activity
GO:0046872	metal ion binding

	Biological Process
GO:0002009	morphogenesis of an epithelium
GO:0006730	one-carbon metabolic process
GO:0015670	carbon dioxide transport
GO:0032230	positive regulation of synaptic transmission, GABAergic
GO:0032849	positive regulation of cellular pH reduction
GO:0038166	angiotensin-activated signaling pathway
GO:0044070	regulation of monoatomic anion transport
GO:0046903	secretion
GO:0051453	regulation of intracellular pH
GO:0070050	neuron cellular homeostasis
GO:2001150	positive regulation of dipeptide transmembrane transport
GO:2001225	regulation of chloride transport

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0043209	myelin sheath
GO:0045177	apical part of cell
GO:0070062	extracellular exosome

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External links

PDB	RCSB:2f14, PDBe:2f14, PDBj:2f14
PDBsum	2f14
PubMed	16787097
UniProt	P00918\|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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