Structure of PDB 5am9 Chain C Binding Site BS02

Receptor Information
>5am9 Chain C (length=611) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLTCWSLDPDLTNILASSRSYAM
LLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSP
TFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGD
MWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTSLE
LSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQ
LSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHL
HKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTP
PSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSF
VLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQEV
LKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPLPD
NYPEGIDLVTD
Ligand information
Ligand IDVAL
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)N
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[C@H](N)C(O)=O
CACTVS 3.341CC(C)[CH](N)C(O)=O
FormulaC5 H11 N O2
NameVALINE
ChEMBLCHEMBL43068
DrugBankDB00161
ZINCZINC000000895099
PDB chain5am9 Chain C Residue 912 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5am9 The Kinetic and Structural Characterisation of Amyloid-Beta Metabolism by Human Angiotensin-1- Converting Enzyme (Ace)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q259 F435 K489 H491 Y498 Y501
Binding residue
(residue number reindexed from 1)		Q254 F430 K484 H486 Y493 Y496
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H331 A332 H361 E362 H365 E389 H491 Y501
Catalytic site (residue number reindexed from 1) H326 A327 H356 E357 H360 E384 H486 Y496
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
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Cellular Component
External links
PDB RCSB:5am9, PDBe:5am9, PDBj:5am9
PDBsum5am9
PubMed26748546
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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