Structure of PDB 8j9d Chain D Binding Site BS02

Receptor Information
>8j9d Chain D (length=605) Species: 509169 (Xanthomonas campestris pv. campestris str. B100) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATAAPQDVPFEGTLKIDVDATDLQHRIFKVKTTMPATPGPMTLLYPQWIP
GNHSPTGPIDKLAGLVIKVDGKVVPWTRDQFDVYAFKVDVPQGASELVAE
FKFLSPQASSQGRVMMTPEMLNLQWNTTALYPAGYFARNIKAQASVTLPA
GWSYATAMETERRVGDTVTFKPIDFDDLVDSPMFAGKYYKRVELSAGKQP
VYLNVFADEAKSLDAKPEQIKAHAALVQQMDKLYGARHFDHYEFLLALTK
KLGGIGLEHHRSSENSGAPNYFTEWDKSWTGRDLLAHEFNHSWNGKYRRG
ADLATPNFNVPMGDSLLWLYEGQTQFWGEVMSARSGLWTQEQARDMLAGV
AAQYERGRPGMAWRTVQDTTNDPTMSMRRPKAYRNYQMSEDYYSGGQMMW
LEVDSKLRALTNNKRSIDDFGKAFFGMKNGDWDVNPYTFDDIVSTLNGVA
AFDWASFLRSRMDGHGSLIGGIEANGWKLVYNDEPNLATKTDESDDKDAS
LTYSLGMSLKASGDISDVLWDGPAFNAGLITGNTIVAVNGRAFSSDVIKD
AITAAKGTTVPIELLVKRLDRYDTVRIDYHGGLLYPHLERIAGKPDRLSE
LYKAR
Ligand information
Ligand IDBES
InChIInChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKeyVGGGPCQERPFHOB-RDBSUJKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O
FormulaC16 H24 N2 O4
Name2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID;
BESTATIN
ChEMBLCHEMBL29292
DrugBankDB03424
ZINCZINC000001542895
PDB chain8j9d Chain D Residue 702 [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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PDB8j9d Crystal structure of a newly identified M61 family aminopeptidase with broad substrate specificity that is solely responsible for recycling acidic amino acids.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G72 N73 G277 E279 H308 E309 H312 E342 R399 Y414
Binding residue
(residue number reindexed from 1)		G51 N52 G256 E258 H287 E288 H291 E321 R378 Y393
Annotation score3
Enzymatic activity
Enzyme Commision number ?
External links