Structure of PDB 3aho Chain A Binding Site BS02

Receptor Information
>3aho Chain A (length=564) Species: 295930 (Geobacillus sp. MO-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFSEFRYERPNIEKLKASFQQALQSFQKASNAEEQNEAMKEINQLRNDF
STMAQICYIRHTIDTNDEFYKQEQDFFDEVEPIVKGLVNDYYRALVSSPF
RSQLEGKWGKQLFALAEAELKTYSPDIVEDLQLENKLTSEYTKLVASAKI
FFEGEERTLAQLQPFVESPDRDMRKRASEARFTFFQEHEEKFDEIYDQLV
KVRTAIAQKLGFKNFVELGYARLGRTDYNAEMVAKFRKQVEKHIVPIAVK
LRERQRERIGVEKLKYYDEAFVFPTGNPMPKGDANWIIENGKKMYEELSP
ETGEFFRYMIEHELMDLVAKKGKASGGYCTYIENYKAPFIFSNFTGTSGD
IDVLTHEAGHAFQVYESRHYEIPEYNWPTLEACEIHSMSMEFFTWPWMKL
FFKEDAEKYQFYHLSDALLFLPYGVAVDEFQHFVYENPNATPAERKQAWR
AIERKYMPTKDYDGNDYLERGGFWQRQSHIYTTAFYYIDYTLAQICAFQF
WKRSRENYKEAWNDYLTLCRQGGSKPFTELVRVANLISPFEDGCVQSVVG
GIEGWLNSVDDQSL
Ligand information
Ligand ID3A2
InChIInChI=1S/C29H44N5O8P/c1-2-3-11-21(29(39)40)31-27(37)22-12-7-15-33(22)25(35)14-17-43(41,42)24(18-20-9-5-4-6-10-20)32-28(38)23-13-8-16-34(23)26(36)19-30/h4-6,9-10,21-24H,2-3,7-8,11-19,30H2,1H3,(H,31,37)(H,32,38)(H,39,40)(H,41,42)/t21-,22+,23+,24-/m1/s1
InChIKeyRGKHYNIRACSICF-NAVOZUGXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCC[CH](NC(=O)[CH]1CCCN1C(=O)CC[P](O)(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)CN)C(O)=O
OpenEye OEToolkits 1.7.0CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CC[P@](=O)([C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)O
ACDLabs 12.01O=C(NC(Cc1ccccc1)P(=O)(O)CCC(=O)N2C(C(=O)NC(C(=O)O)CCCC)CCC2)C3N(C(=O)CN)CCC3
OpenEye OEToolkits 1.7.0CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CCP(=O)(C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)CN)O
CACTVS 3.370CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)C(O)=O
FormulaC29 H44 N5 O8 P
Name1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine
ChEMBL
DrugBank
ZINCZINC000058633528
PDB chain3aho Chain A Residue 566 [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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PDB3aho The exquisite structure and reaction mechanism of bacterial Pz-peptidase A toward collagenous peptides: X-ray crystallographic structure analysis of PZ-peptidase a reveals differences from mammalian thimet oligopeptidase.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		G327 Y328 C329 H356 E357 H360 W377 L380 E384 R476 Q477 H479 Y486 Y487 Y490
Binding residue
(residue number reindexed from 1)		G327 Y328 C329 H356 E357 H360 W377 L380 E384 R476 Q477 H479 Y486 Y487 Y490
Annotation score1
Binding affinityMOAD: Ki=88.9nM
PDBbind-CN: -logKd/Ki=7.05,Ki=88.9nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0006518 peptide metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3aho, PDBe:3aho, PDBj:3aho
PDBsum3aho
PubMed20817732
UniProtQ4W803

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