Structure of PDB 4zm6 Chain B Binding Site BS01

Receptor Information
>4zm6 Chain B (length=844) Species: 1031333 (Rhizomucor miehei CAU432) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLDKEIGQLLMCGFDGLEPTPGIIDLIENHNLGSIILFSRNIATPKQVQK
LTHSLQQIARNAGHKRPLFIAVDQENGVVRRLGDSGTYLPGNMALGALGS
STAARNVAMAISKELLTLGMNWNLAPVLDVNNNPLNPVIGVRSYGQDPEL
VARMGLAQVEGYQRGKVATSIKHFPGHGDTATDSHLDVPVINKTLEELDK
TELVPFKKALEAGGIACPTSVMVGHMLLPHFNKDVVSSIAPEIVRDLLRR
RFGYKGVIITDCLEMDAVKETVGTPKGALMALQAGNDMAMISHTLAFQKD
AFKVLYSALQEGQLDKDEIRQSLQRVAQLKDQFLNWDDVLQQADLKTMGS
EAHATLSKELYDRVPTVVTNRKNTLPIRPAQTDKILFLAAHVPEKEPFNS
FHASLLKRHTNLEYIIYNEETPDLSQKIQEADWVIIGTANANLYPFQVRM
VQQAQKLAKRLVVAAVMNPYDQMCFPQVDTYLVTYEYTPPAHEAAVRLIF
GEIETRSRLPISIPNVDDAIAPATFIVDDYRNDDDLDHVTAMWDDIFGKD
WPLRKDKINLGLQRAKLQKHKVARDSQGKIVGFVATQIVVVDNKKHGQLM
LLMVSPSYQGKGVGTLLHDAALEHFREQGADCIKLGSTYPRFFPGVPDDD
AQSRKAQAFFSKKGWRMDDNLVHDLIGDLQDYKVPDKIQARMLKEKIWFG
RIKPSETWELYAFQQRNFPHWLSTYQHHVELGDYQDLIVARQDDENGRVI
ASLILNTTHVSHEYRSDLIWTDDKLFGERSGGMACVGVAQEERGRGIGIG
IVAHANWLLKQRGVTKSYVDWVELLDFYSRVGYKTWRSYRLGHF
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain4zm6 Chain B Residue 901 [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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PDB4zm6 A unique GCN5-related glucosamine N-acetyltransferase region exist in the fungal multi-domain glycoside hydrolase family 3 beta-N-acetylglucosaminidase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R520 F561 L615 L616 V618 Q623 G624 K625 G626 G628 T629 G650 A670 F673 K676
Binding residue
(residue number reindexed from 1)		R506 F547 L601 L602 V604 Q609 G610 K611 G612 G614 T615 G636 A656 F659 K662
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I266
Catalytic site (residue number reindexed from 1) I259
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009254 peptidoglycan turnover

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4zm6, PDBe:4zm6, PDBj:4zm6
PDBsum4zm6
PubMed26669854
UniProtV9M3A9

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