Structure of PDB 4lp6 Chain A Binding Site BS04

Receptor Information

>4lp6 Chain A (length=257) Species: 9606 (Homo sapiens)

HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK

Ligand information

• Ligand ID: Q4I
• InChI: InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90)
• InChIKey: QYOLDZJQZAEMKE-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=O
  OpenEye OEToolkits 1.7.6: CC(C)COc1cc(nc2c1cccc2NC(=O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC(=O)O)C(=O)O
  ACDLabs 12.01: O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10
• Formula: C68 H64 N12 O16 S
• Name: 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
• PDB chain: 4lp6 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4lp6 Structure of a complex formed by a protein and a helical aromatic oligoamide foldamer at 2.1 angstrom resolution.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): H4 W5 D19 F20 H64
• Binding residue (residue number reindexed from 1): H1 W2 D16 F17 H61
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.27,Kd=5.36nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H64 H94 H96 E106 H119 T198
• 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

External links

• PDB: RCSB:4lp6, PDBe:4lp6, PDBj:4lp6
• PDBsum: 4lp6
• PubMed: 24288253
• UniProt: P00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)