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Receptor Information

>4qiz Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDP
SSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDH
GSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEP
NSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPL
LESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKG
RKVRASFH

Ligand ID

WWX

InChI

InChI=1S/C22H21F3N2O6S2/c23-15-16(24)22(34(30,31)12-11-28)19(17(25)21(15)35(26,32)33)27-18(13-7-3-1-4-8-13)20(29)14-9-5-2-6-10-14/h1-10,18,20,27-29H,11-12H2,(H2,26,32,33)/t18-,20+/m1/s1

InChIKey

ZOZJONWJZVJBCD-QUCCMNQESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2ccccc2)c3ccccc3)c1F)[S](=O)(=O)CCO
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2ccccc2)c3ccccc3)c1F)[S](=O)(=O)CCO
ACDLabs 12.01	O=S(=O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2ccccc2)S(=O)(=O)N)CCO
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(C(c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F

Formula

C22 H21 F3 N2 O6 S2

Name

2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

PDB chain

4qiz Chain B Residue 303 [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	4qiz Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Resolution	1.55 Å
Binding residue (original residue number in PDB)	S64 N69 Q94 H96 H98 V123 F133 L200 T201 V202 P204
Binding residue (residue number reindexed from 1)	S59 N64 Q89 H91 H93 V118 F128 L195 T196 V197 P199
Annotation score	1
Binding affinity	MOAD: Kd=7.1nM

Catalytic site (original residue number in PDB)	H66 H96 H98 E108 H121 T201
Catalytic site (residue number reindexed from 1)	H61 H91 H93 E103 H116 T196
Enzyme Commision number	4.2.1.1: carbonic anhydrase.

	Molecular Function
GO:0004089	carbonate dehydratase activity
GO:0005515	protein binding
GO:0008270	zinc ion binding
GO:0016829	lyase activity
GO:0046872	metal ion binding

	Biological Process
GO:0006730	one-carbon metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0043209	myelin sheath
GO:0043231	intracellular membrane-bounded organelle

PDB	RCSB:4qiz, PDBe:4qiz, PDBj:4qiz
PDBsum	4qiz
PubMed	25758852
UniProt	Q8N1Q1\|CAH13_HUMAN Carbonic anhydrase 13 (Gene Name=CA13)

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Structure of PDB 4qiz Chain B Binding Site BS02