Structure of PDB 5ma0 Chain A Binding Site BS03

Receptor Information
>5ma0 Chain A (length=441) Species: 1150621 (Sulfurospirillum multivorans DSM 12446) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVK
PWFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGN
IYPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMA
GADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIE
TDDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDM
WLCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNV
RLTKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFEGR
SIHNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKGNIWIHDGVE
WLIDNTRFLNITEVWDGKINTYGLDADHFRDTVSFRKDRVK
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 chain5ma0 Chain A 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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PDB5ma0 Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution1.9 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)		Y27 T32 A33 F34 Y166 Y242 M245 N268 Q272 S273 V274 A285 M288 G289 A290 C291 V300 R301 L302 H353 N354 Q355 K358 Q360 Y365 C368 W372 Y378
Annotation score1
External links