Structure of PDB 4h30 Chain B Binding Site BS06

Receptor Information
>4h30 Chain B (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT
GMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD
IRGIQSLYG
Ligand information
Ligand ID0ZD
InChIInChI=1S/C46H50N4O10S2/c1-31(2)41(45(53)54)49(61(57,58)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(51)37-16-11-17-38(30-37)44(52)48-27-29-50(42(32(3)4)46(55)56)62(59,60)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42H,26-29H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t41-,42-/m1/s1
InChIKeyJEFGHXXQQOIPKU-NCRNUEESSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)[CH](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([CH](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(O)=O
ACDLabs 12.01O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)O)C(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
OpenEye OEToolkits 1.7.6CC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)O)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)O)N(CCNC(=O)c1cccc(c1)C(=O)NCCN(C(C(C)C)C(=O)O)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)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(O)=O
FormulaC46 H50 N4 O10 S2
NameN,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-methyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxamide
ChEMBLCHEMBL3960452
DrugBank
ZINCZINC000150339600
PDB chain4h30 Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h30 Crystallization of bi-functional ligand protein complexes.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		I180 A182 L214 T215 H218 E219 H222 H228 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		I76 A78 L110 T111 H114 E115 H118 H124 P134 T135 Y136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H114 E115 H118 H124
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:4h30, PDBe:4h30, PDBj:4h30
PDBsum4h30
PubMed23567804
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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