Structure of PDB 1rm8 Chain A Binding Site BS05

Receptor Information
>1rm8 Chain A (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQKWQHKHITYSIKNVTPKVGDPETRKAIRRAFDVWQNVTPLTFEEVPYS
ELENGKRDVDITIIFASGFHGDSSPFDGEGGFLAHAYFPGPGIGGDTHFD
SDEPWTLGNPNHDGNDLFLVAVHELGHALGLEHSNDPTAIMAPFYQYMET
DNFKLPNDDLQGIQKIYGP
Ligand information
Ligand IDBAT
InChIInChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKeyXFILPEOLDIKJHX-QYZOEREBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO
ACDLabs 10.04O=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO
FormulaC23 H31 N3 O4 S2
Name4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE;
BATIMASTAT;
BB94
ChEMBLCHEMBL279786
DrugBankDB03880
ZINCZINC000003789788
PDB chain1rm8 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rm8 Crystal structure of the catalytic domain of MMP-16/MT3-MMP: characterization of MT-MMP specific features.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G204 F205 L206 A207 V243 H246 E247 H250 H256 P266 F267 Y268
Binding residue
(residue number reindexed from 1)		G81 F82 L83 A84 V120 H123 E124 H127 H133 P143 F144 Y145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,Ki=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) H246 E247 H250 H256
Catalytic site (residue number reindexed from 1) H123 E124 H127 H133
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:1rm8, PDBe:1rm8, PDBj:1rm8
PDBsum1rm8
PubMed14741217
UniProtP51512|MMP16_HUMAN Matrix metalloproteinase-16 (Gene Name=MMP16)

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