Structure of PDB 3ns7 Chain B Binding Site BS01

Receptor Information

>3ns7 Chain B (length=88) Species: 9606 (Homo sapiens)

AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH

Ligand information

• Ligand ID: 3NS
• InChI: InChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
• InChIKey: LAXUUUDZAVTGRW-HOTGVXAUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: Cc1nc2ccccc2n1CCNC(=O)CC(C(C)C)C(=O)NC(CC(=O)O)CO
  ACDLabs 12.01: O=C(O)CC(NC(=O)C(C(C)C)CC(=O)NCCn1c2ccccc2nc1C)CO
  OpenEye OEToolkits 1.7.0: Cc1nc2ccccc2n1CCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)CO
  CACTVS 3.370: CC(C)[CH](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[CH](CO)CC(O)=O
  CACTVS 3.370: CC(C)[C@H](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)=O
• Formula: C21 H30 N4 O5
• Name: (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid
• ZINC: ZINC000095921169
• PDB chain: 3ns7 Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ns7 Succinic acid amides as P2-P3 replacements for inhibitors of interleukin-1beta converting enzyme (ICE or caspase 1).
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): S339 W340 R341 R383
• Binding residue (residue number reindexed from 1): S23 W24 R25 R67
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.33,Ki=4.68nM

Enzymatic activity

• Catalytic site (original residue number in PDB): E390
• Catalytic site (residue number reindexed from 1): E74
• Enzyme Commision number: 3.4.22.36: caspase-1.

Gene Ontology

Molecular Function

• GO:0004197 cysteine-type endopeptidase activity
• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3ns7, PDBe:3ns7, PDBj:3ns7
• PDBsum: 3ns7
• PubMed: 20656488
• UniProt: P29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)