Structure of PDB 3hxc Chain B Binding Site BS03

Receptor Information
>3hxc Chain B (length=323) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKDVTIKSDAPDTLLLEKHADYIASYGSYEYCMSEYLRMSGVYWGLTVMD
LMGQLHRMNKEEILVFIKSCQHECGGVSASIGHDPHLLYTLSAVQILTLY
DSIHVINVDKVVAYVQSLQKEDGSFAGDIWGEIDTRFSFCAVATLALLGK
LDAINVEKAIEFVLSCMNFDGGFGCRPGSESHAGQIYCCTGFLAITSQLH
QVNSDLLGWWLCERQLPSGGLNGRPEKLPDVCYSWWVLASLKIIGRLHWI
DREKLRSFILACQDEETGGFADRPGDMVDPFHTLFGIAGLSLLGEEQIKP
VSPVFCMPEEVLQRVNVQPELVS
Ligand information
Ligand IDBD6
InChIInChI=1S/C35H37N7O6/c1-42(34(45)30(18-26-20-36-22-38-26)40-35(46)48-21-24-12-6-3-7-13-24)31(16-23-10-4-2-5-11-23)33(44)39-29(32(43)41-47)17-25-19-37-28-15-9-8-14-27(25)28/h2-15,19-20,22,29-31,37,47H,16-18,21H2,1H3,(H,36,38)(H,39,44)(H,40,46)(H,41,43)/t29-,30-,31-/m0/s1
InChIKeyPUYLOEIRYPDFJO-CHQNGUEUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)[C@H](Cc4cnc[nH]4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0CN(C(Cc1ccccc1)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)C(Cc4cnc[nH]4)NC(=O)OCc5ccccc5
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)N(C)C(C(=O)NC(C(=O)NO)Cc3c2ccccc2nc3)Cc4ccccc4)Cc5cncn5
CACTVS 3.341CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5ccccc5
CACTVS 3.341CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[CH](Cc4[nH]cnc4)NC(=O)OCc5ccccc5
FormulaC35 H37 N7 O6
NameN-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide
ChEMBLCHEMBL1075799
DrugBank
ZINCZINC000049780496
PDB chain3hxc Chain B Residue 334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hxc Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W52 R144 F147 G192 Q193 D238 C240 W244 F289
Binding residue
(residue number reindexed from 1)		W44 R136 F139 G184 Q185 D230 C232 W236 F281
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.28,IC50=5.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) H190 R232 K235 D238 C240 Y241 D280 D287 H290
Catalytic site (residue number reindexed from 1) H182 R224 K227 D230 C232 Y233 D272 D279 H282
Enzyme Commision number 2.5.1.60: protein geranylgeranyltransferase type II.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004659 prenyltransferase activity
GO:0004661 protein geranylgeranyltransferase activity
GO:0004663 Rab geranylgeranyltransferase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0008318 protein prenyltransferase activity
GO:0019840 isoprenoid binding
GO:0031267 small GTPase binding
GO:0046872 metal ion binding
Biological Process
GO:0018344 protein geranylgeranylation
Cellular Component
GO:0005968 Rab-protein geranylgeranyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hxc, PDBe:3hxc, PDBj:3hxc
PDBsum3hxc
PubMed19894725
UniProtQ08603|PGTB2_RAT Geranylgeranyl transferase type-2 subunit beta (Gene Name=Rabggtb)

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