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Receptor Information

>3wzq Chain A (length=125) Species: 1895 (Streptomyces avidinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSAEAGITGTWSDQLGDTFIVTAGADGALTGTYENAVGNAESRYVLTGRY
DSAPATDGSGTALGWTVAWKNNSKNAHSATTWSGQYVGGADAKINTQWLL
TSGTTNANAWKSTLVGHDTFTKVKP

Ligand ID

ZOF

InChI

InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1

InChIKey

IAJKFHSLWUNBII-HUBLWGQQSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12
ACDLabs 12.01	O=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12
CACTVS 3.385	OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12
OpenEye OEToolkits 1.7.6	C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=N)N2
OpenEye OEToolkits 1.7.6	[H]/N=C/1\N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O

Formula

C16 H28 N4 O3 S

Name

6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid

PDB chain

3wzq Chain A Residue 1001 [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	3wzq Structure-based design of a streptavidin mutant specific for an artificial biotin analogue.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	L25 Y43 W79 S88 T90 W108
Binding residue (residue number reindexed from 1)	L15 Y33 W69 S78 T80 W98
Annotation score	1
Binding affinity	MOAD: Kd=0.000000064M PDBbind-CN: -logKd/Ki=6.23,Kd=0.59uM

Enzyme Commision number

	Molecular Function
GO:0009374	biotin binding

PDB	RCSB:3wzq, PDBe:3wzq, PDBj:3wzq
PDBsum	3wzq
PubMed	25645976
UniProt	P22629\|SAV_STRAV Streptavidin

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Structure of PDB 3wzq Chain A Binding Site BS01