Structure of PDB 3wwx Chain A Binding Site BS01

Receptor Information
>3wwx Chain A (length=340) Species: 690348 (Streptomyces sp. 82F2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDHAATQQALEAAVADGVPGAVAQARDGRDRWTGTAGERGGDDRYRVGSI
TKTFTATVLLQLQAEGRIDLDDPVEKWLPGVVRGNGHDGRKITVRQLLNH
TSGIYSYTEDPAFQAKVFGPGFLEHRYDTWTPKQLVAVAMAHEPDFTPGA
SWNYSNTNFVLAGMVIEKVTGRPYGKAVENRIIKPLKLRATTVPGTRSAM
PEPSSPAYSKLSRNAPVHDVSTLNPSIAGAAGEMISDSRDLQTFYRALLQ
GRLLPKSALNEMTTTVQISPEYPNVGYGLGLMKDKLSCGVEVWGHGGGIH
GSSSLAQVTRDGGHSLAGNFNADWAGDSQKVIEAEFCGTA
Ligand information
Ligand IDDIA
InChIInChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
InChIKeyPWGJDPKCLMLPJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCCCN)CCCN
ACDLabs 10.04
CACTVS 3.341		NCCCCCCCCN
FormulaC8 H20 N2
NameOCTANE 1,8-DIAMINE;
1,8-DIAMINOOCTANE;
OCTAMETHYLENEDIAMINE;
1,8-OCTANEDIAMINE
ChEMBLCHEMBL29392
DrugBankDB04333
ZINCZINC000001677582
PDB chain3wwx Chain A Residue 401 [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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PDB3wwx Crystal structure of D-stereospecific amidohydrolase from Streptomyces sp. 82F2 - insight into the structural factors for substrate specificity.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		F155 L248 G337 I338 H339 D362
Binding residue
(residue number reindexed from 1)		F118 L211 G298 I299 H300 D323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S86 K89 S143 T145 H162 Y191 V197 S260 G340
Catalytic site (residue number reindexed from 1) S49 K52 S106 T108 H125 Y154 V160 S221 G301
Enzyme Commision number ?
External links