Structure of PDB 1gkd Chain A Binding Site BS06

Receptor Information

>1gkd Chain A (length=159) Species: 9606 (Homo sapiens)

FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRV
YSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDEL
WSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKD
DVNGIRHLY

Ligand information

• Ligand ID: BUM
• InChI: InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
• InChIKey: BPKJNEIOHOEWLO-RXMQYKEDSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(C)C(C(=O)NC)N
  CACTVS 3.341: CNC(=O)[CH](N)C(C)(C)C
  OpenEye OEToolkits 1.5.0: CC(C)(C)[C@@H](C(=O)NC)N
  CACTVS 3.341: CNC(=O)[C@@H](N)C(C)(C)C
  ACDLabs 10.04: O=C(NC)C(N)C(C)(C)C
• Formula: C7 H16 N2 O
• Name: 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE
• DrugBank: DB01949
• ZINC: ZINC000002568180
• PDB chain: 1gkd Chain A Residue 1449

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1gkd Crystal Structure of Mmp9 in Complex with a Reverse Hydroxamate Inhibitor
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): G186 Y393 P421 Y423
• Binding residue (residue number reindexed from 1): G77 Y109 P137 Y139
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H401 Q402 H405 H411
• Catalytic site (residue number reindexed from 1): H117 Q118 H121 H127
• Enzyme Commision number: 3.4.24.35: gelatinase B.

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity
• GO:0008237 metallopeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0031012 extracellular matrix

External links

• PDB: RCSB:1gkd, PDBe:1gkd, PDBj:1gkd
• PDBsum: 1gkd
• PubMed: 12051944
• UniProt: P14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)