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Receptor Information

>4qj0 Chain C (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYN
LSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHG
SEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFN
PSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPC
NPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKF
DERLVYTSFS

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

4qj0 Chain C 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	4qj0 Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Resolution	1.55 Å
Binding residue (original residue number in PDB)	W4 N64 Q89 H91 H93 H117 V119 A129 S133 L197 T198 T199 P200
Binding residue (residue number reindexed from 1)	W2 N62 Q87 H89 H91 H115 V117 A127 S131 L195 T196 T197 P198
Annotation score	1
Binding affinity	MOAD: Kd=48nM

Catalytic site (original residue number in PDB)	H66 H91 H93 E104 H117 T198
Catalytic site (residue number reindexed from 1)	H64 H89 H91 E102 H115 T196
Enzyme Commision number	4.2.1.1: carbonic anhydrase.

	Molecular Function
GO:0004089	carbonate dehydratase activity
GO:0008270	zinc ion binding

PDB	RCSB:4qj0, PDBe:4qj0, PDBj:4qj0
PDBsum	4qj0
PubMed	25758852
UniProt	O43570\|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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Structure of PDB 4qj0 Chain C Binding Site BS02