Structure of PDB 4xsh Chain B Binding Site BS01

Receptor Information
>4xsh Chain B (length=205) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYKLCTNKEEADAWGKKQFNKWSKEEKSAIRDYTKNARPYNEFLRMHAGK
LDSDPTMKKKIESLDKALNRKEAKVNDNIKVYRGDDAWIFGKEYDNSIIK
NGKVDREKFKEIQKKFQGKTTTEFGYISTSILIDAGYAKTRPVMTEFKVG
SGTHGAYMNSDDLTAYPGQYELLLPRNTVYKIEKIYIAIDNNTQKEQIKV
EATIK
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain4xsh Chain B Residue 301 [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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PDB4xsh Rho GTPase Recognition by C3 Exoenzyme Based on C3-RhoA Complex Structure.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R52 R59 R97 G98 D99 D100 I103 E137 S142 T143 Y151 R155 E185
Binding residue
(residue number reindexed from 1)		R38 R45 R83 G84 D85 D86 I89 E123 S128 T129 Y137 R141 E171
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S142 E185
Catalytic site (residue number reindexed from 1) S128 E171
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016740 transferase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4xsh, PDBe:4xsh, PDBj:4xsh
PDBsum4xsh
PubMed26067270
UniProtQ8KNY0

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