Structure of PDB 3o2x Chain B Binding Site BS01

Receptor Information
>3o2x Chain B (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYG
Ligand information
Ligand ID3O2
InChIInChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36)
InChIKeyMTRATHZFTCSGDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NO)C1(CCN(CCOC)CC1)S(=O)(=O)c4ccc(OCCCn2nc(nn2)c3ccc(OC(F)(F)F)cc3)cc4
OpenEye OEToolkits 1.7.0COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F
CACTVS 3.370COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2
FormulaC26 H31 F3 N6 O7 S
NameN-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
ChEMBLCHEMBL1771216
DrugBank
ZINCZINC000071341734
PDB chain3o2x Chain B Residue 1801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o2x MMP-13 in complex with selective tetrazole core inhibitor
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L2184 L2185 A2186 H2222 E2223 H2226 H2232 L2239 P2242 T2245 G2248 F2252 M2253
Binding residue
(residue number reindexed from 1)		L81 L82 A83 H119 E120 H123 H129 L136 P139 T142 G145 F149 M150
Annotation score1
Binding affinityBindingDB: Ki=0.130000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H2222 E2223 H2226 H2232
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.-
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3o2x, PDBe:3o2x, PDBj:3o2x
PDBsum3o2x
PubMed
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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