Structure of PDB 4c1n Chain K Binding Site BS01

Receptor Information
>4c1n Chain K (length=510) Species: 129958 (Carboxydothermus hydrogenoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELDPLFKEVSLELPVPTLDDPRDDLSRLTATFSRQENGNLIVEYEQLKDL
PQILRNENFSVTVGVSDYLGLNKALYIKSGSASQRVFGLAIDIGTTTVVV
QLVDLVSGKVLGTKGNYNKQAAFGDDVISRIIYVDENPDGAEKLRKAVLS
TINELIFQLCKEHGVEKKEIMAAVVAGNTTMTHLFLEIDPRYIRLEPYTP
AALFIPPVPATEAKIEMNPKGFVYIMPNVASYVGGDITSGVLYTGLANSD
EITLFIDIGTNGEMVLGNKDWLVTCACSAGPAFEGSGIKHGMRAMQGAIE
RVSISEAGLKVKYQTVGGIPPVGICGSGLIDLLANLKRAGIIDRSGKIDR
TVNKERIREGEDGLEFVLAWANESGNNKDIVITEADIQNLIRAKAAIFAG
VRTMLAMVDLPLEAIDRVIIAGGFGKYLNIKDAITIGLLPDIDINKFSYV
GNSSLKGARKALLSRKACAEVKEIARKMTYLELSVGTTFMDEFVSASFIP
HTDLHLFPSV
Ligand information
Ligand IDB12
InChIInChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,72,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q;+2/b42-23-,50-32-,55-33-;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
InChIKeyLKVIQTCSMMVGFU-DWSMJLPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
CACTVS 3.370[Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C](C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C)C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O)[CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N)=O
CACTVS 3.370[Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC(N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O
FormulaC62 H89 Co N13 O14 P
NameCOBALAMIN
ChEMBL
DrugBank
ZINC
PDB chain4c1n Chain K Residue 1631 [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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PDB4c1n ATP-Induced Electron Transfer by Redox-Selective Partner Recognition
Resolution2.53 Å
Binding residue
(original residue number in PDB)		I248 Y318 Y352 N381 S398 A399 G400 N509 R512 F609 M610 F613
Binding residue
(residue number reindexed from 1)		I128 Y198 Y232 N261 S278 A279 G280 N389 R392 F489 M490 F493
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links