Structure of PDB 4hma Chain B Binding Site BS01

Receptor Information
>4hma Chain B (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRV
YSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDEL
WSLGKGQGYSLFLVAAHQFGHALGLDHSSVPEALMYPMYRFTEGPPLHKD
DVNGIRHLYG
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 chain4hma Chain A Residue 306 [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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PDB4hma Crystallization of bi-functional ligand protein complexes.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		L187 L188 A189 L222 V223 H226 Q227 H230 H236 Y245 P246 M247 Y248
Binding residue
(residue number reindexed from 1)		L78 L79 A80 L113 V114 H117 Q118 H121 H127 Y136 P137 M138 Y139
Annotation score1
Binding affinityBindingDB: IC50=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) H226 Q227 H230 H236
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hma, PDBe:4hma, PDBj:4hma
PDBsum4hma
PubMed23567804
UniProtP14780|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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