Structure of PDB 5m8x Chain B Binding Site BS03

Receptor Information
>5m8x Chain B (length=420) Species: 1150621 (Sulfurospirillum multivorans DSM 12446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVKP
WFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGNI
YPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMAG
ADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIET
DDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDMW
LCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNVR
LTKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFEGRS
IHNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKNITEVWDGKIN
TYGLDADHFRDTVSFRKDRV
Ligand information
Ligand IDBVQ
InChIInChI=1S/C57H83N16O14P.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H17,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);/q;+6/p-1/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54-,55+,56+,57+;/m1./s1
InChIKeyXZMFKDUDYMLUGK-GVNDBXLGSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C2C(C(C3=CC4=[N+]5C(=C(C6=[N+]7[Co+2]5(N32)[N+]8=C1C(C(C8C7(C(C6CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1c(ncn2)N)CO)C)C(C4CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N
CC1=C2[C@@H](CCC(N)=O)C(C)(C)C3=CC4=[N@+]5C(=C(C)C6=[N@+]7[C@@](C)([C@H]8[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N@+]8[Co@++]57[N@]23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O
CC1=C2[C@@]([C@@H](C3=[N+]2[Co@@+2]45N6C(=C3)C([C@@H](C6=C(C7=[N+]4[C@H]([C@@H]([C@@]7(C)CCC(=O)NCCOP(=O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n9cnc2c9c(ncn2)N)CO)CC(=O)N)[C@@]2([N+]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N
CC1=C2[CH](CCC(N)=O)C(C)(C)C3=CC4=[N+]5C(=C(C)C6=[N+]7[C](C)([CH]8[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N+]8[Co++]57[N]23)[C](C)(CC(N)=O)[CH]6CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O
FormulaC57 H82 Co N16 O14 P
NameNORPSEUDO-B12
ChEMBL
DrugBank
ZINC
PDB chain5m8x Chain B Residue 503 [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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PDB5m8x Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution1.869 Å
Binding residue
(original residue number in PDB)		Y31 T36 A37 F38 Y170 Y246 M249 N272 Q276 S277 V278 A289 M292 G293 A294 C295 V304 R305 L306 H357 N358 Q359 K362 Q364 Y369 C372 W376 Y382
Binding residue
(residue number reindexed from 1)		Y26 T31 A32 F33 Y165 Y241 M244 N267 Q271 S272 V273 A284 M287 G288 A289 C290 V299 R300 L301 H352 N353 Q354 K357 Q359 Y364 C367 W371 Y377
Annotation score1
External links