Structure of PDB 4h49 Chain C Binding Site BS06

Receptor Information
>4h49 Chain C (length=156) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMA
DILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHS
GGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRG
IQSLYG
Ligand information
Ligand IDL29
InChIInChI=1S/C46H52N6O10S2/c1-31(2)41(45(55)49-57)51(63(59,60)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(53)37-16-11-17-38(30-37)44(54)48-27-29-52(42(32(3)4)46(56)50-58)64(61,62)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42,57-58H,26-29H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t41-,42-/m1/s1
InChIKeyJPMXJRBHCOULJI-NCRNUEESSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N(C(C(=O)NO)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)NO)C(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
CACTVS 3.370CC(C)[CH](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NO)N(CCNC(=O)c1cccc(c1)C(=O)NCCN(C(C(C)C)C(=O)NO)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
OpenEye OEToolkits 1.7.6CC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
CACTVS 3.370CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(=O)NO
FormulaC46 H52 N6 O10 S2
NameN,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)
ChEMBLCHEMBL3891386
DrugBank
ZINCZINC000150344349
PDB chain4h49 Chain C Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h49 Crystallization of bi-functional ligand protein complexes.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 L214 H218 E219 H222 H228 V235 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		I73 L74 A75 L107 H111 E112 H115 H121 V128 P131 T132 Y133
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H111 E112 H115 H121
Enzyme Commision number 3.4.24.65: macrophage elastase.
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:4h49, PDBe:4h49, PDBj:4h49
PDBsum4h49
PubMed23567804
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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