Structure of PDB 4c1n Chain J Binding Site BS01

Receptor Information
>4c1n Chain J (length=509) Species: 129958 (Carboxydothermus hydrogenoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPLFKEVSLELPVPTLDDPRDDLSRLTATFSRQENGNLIVEYEQLKDLP
QILRNENFSVTVGVSDYLGLNKALYIKSGSASQRVFGLAIDIGTTTVVVQ
LVDLVSGKVLGTKGNYNKQAAFGDDVISRIIYVDENPDGAEKLRKAVLST
INELIFQLCKEHGVEKKEIMAAVVAGNTTMTHLFLEIDPRYIRLEPYTPA
ALFIPPVPATEAKIEMNPKGFVYIMPNVASYVGGDITSGVLYTGLANSDE
ITLFIDIGTNGEMVLGNKDWLVTCACSAGPAFEGSGIKHGMRAMQGAIER
VSISEAGLKVKYQTVGGIPPVGICGSGLIDLLANLKRAGIIDRSGKIDRT
VNKERIREGEDGLEFVLAWANESGNNKDIVITEADIQNLIRAKAAIFAGV
RTMLAMVDLPLEAIDRVIIAGGFGKYLNIKDAITIGLLPDIDINKFSYVG
NSSLKGARKALLSRKACAEVKEIARKMTYLELSVGTTFMDEFVSASFIPH
TDLHLFPSV
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 C Residue 1444 [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)		D246 I248 Y318 Y352 S398 A399 G400 R512 F609 M610 F613
Binding residue
(residue number reindexed from 1)		D125 I127 Y197 Y231 S277 A278 G279 R391 F488 M489 F492
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links