Structure of PDB 2oc2 Chain A Binding Site BS02

Receptor Information
>2oc2 Chain A (length=583) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIA
NHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKIL
LDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKA
GRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQE
LQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDL
VVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKS
MLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQ
YFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSGGSD
EHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRL
KYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQA
AGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPNMSAS
AMLSYFKPLLDWLRTENELHGEKLGWPQYNWTP
Ligand information
Ligand IDRX3
InChIInChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1
InChIKeyIMPJIKIXNAGRCR-RRFVUZEHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)O
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
ACDLabs 10.04O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCCC5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4
FormulaC33 H36 N3 O7 P
NameN-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN;
RXPA380
ChEMBLCHEMBL571716
DrugBank
ZINC
PDB chain2oc2 Chain A Residue 680 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oc2 The N domain of human angiotensin-I converting enzyme: the role of N-glycosylation and the crystal structure in complex with an N domain specific phosphinic inhibitor RXP407.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q281 H353 A354 S355 A356 H383 E384 H387 F391 H410 E411 F457 K511 F512 H513 V518 Y520 Y523
Binding residue
(residue number reindexed from 1)		Q242 H314 A315 S316 A317 H344 E345 H348 F352 H371 E372 F417 K471 F472 H473 V478 Y480 Y483
Annotation score1
Binding affinityMOAD: Ki=3nM
PDBbind-CN: -logKd/Ki=8.52,Ki=3nM
BindingDB: Ki=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) H353 A354 H383 E384 H387 E411 H513 Y523
Catalytic site (residue number reindexed from 1) H314 A315 H344 E345 H348 E372 H473 Y483
Enzyme Commision number 3.4.15.1: peptidyl-dipeptidase A.
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008241 peptidyl-dipeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2oc2, PDBe:2oc2, PDBj:2oc2
PDBsum2oc2
PubMed17439247
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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