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Receptor Information

>1bai Chain A (length=124) Species: 11886 (Rous sarcoma virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LAMTMEHKDRPLVRVILTNTGSHPVKQRSVYITALLDTGADDTVISEEDW
PTDWPVMEAANPQIHGIGGGIPVRKSRDMIELGVINRDGSLERPLLLFPL
VAMTPVNILGRDCLQGLGLRLTNL

Ligand ID

0Q4

InChI

InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/p+1/t25-,27-,28-,29-,30-,31-,33-/m0/s1

InChIKey

SGWAZUZKMXHYMB-UQGDEETHSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)N
ACDLabs 12.01	O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])\N)C(C)C)CC(C)C)Cc1ccccc1)CCC(=O)O)C)CCCC
OpenEye OEToolkits 1.7.0	CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N
CACTVS 3.370	CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
CACTVS 3.370	CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O

Formula

C40 H70 N11 O8

Name

N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide;
Inhibitor analogues of CA-p2

ChEMBL

DrugBank

ZINC

PDB chain

1bai Chain A Residue 125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1bai Structural basis for specificity of retroviral proteases.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	D37 G39 D42 N61 I64 H65 P105 V106
Binding residue (residue number reindexed from 1)	D37 G39 D42 N61 I64 H65 P105 V106
Annotation score	1
Binding affinity	MOAD: Ki=20nM PDBbind-CN: -logKd/Ki=7.70,Ki=20nM

Catalytic site (original residue number in PDB)	D37 T38 G39
Catalytic site (residue number reindexed from 1)	D37 T38 G39
Enzyme Commision number	3.4.23.-

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1bai, PDBe:1bai, PDBj:1bai
PDBsum	1bai
PubMed	9521772
UniProt	P03322\|GAG_RSVP Gag polyprotein (Gene Name=gag)

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Structure of PDB 1bai Chain A Binding Site BS01