Structure of PDB 2bb6 Chain A Binding Site BS01

Receptor Information
>2bb6 Chain A (length=414) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NICEITEVDSTLVERLGQRLLPWMDRLSQEQLNPSIYVGLRLSSLQAGAK
EAHYLHSLKLSYQQSLLRPASNKDDNDSEAKPSMGQLALYLLALRANCEF
IGGRKGDRLVSQLKRFLEDEKRAIGHNHQGHPRTSYYQYSLGILALCVHQ
KRVHDSVVGKLLYAVEHKPHLLQDHVSVDTMAMAGMAFSCLELSNLNPKQ
RNRINLALKRVQEKILKAQTPEGYFGNVYSTPLALQLLMGSLRPSVELGT
ACLKAKAALQASLQHKTFQNPLMISQLLPVLNQKSYVDLISPDCQAPRAL
LEPALETPPQAKVPKFIDVLLKVSGISPSYRHSVSVPAGSSLEDILKNAQ
EHGRFRFRTQASLSGPFLTSVLGRKAGEREFWQVLRDPDTPLQQGIADYR
PKDGETIELRLVGW
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 chain2bb6 Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bb6 Structural basis for mammalian vitamin B12 transport by transcobalamin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G85 Q86 Y137 Q138 H175 V176 D179 N227 Y229 S230 M273 S362 L363 S364 G365 P366 F367 L368 F381 W382 Q383 V384 L392 Q393 G395 W414
Binding residue
(residue number reindexed from 1)		G85 Q86 Y137 Q138 H175 V176 D179 N227 Y229 S230 M273 S362 L363 S364 G365 P366 F367 L368 F381 W382 Q383 V384 L392 Q393 G395 W414
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031419 cobalamin binding
GO:0046872 metal ion binding
Biological Process
GO:0006824 cobalt ion transport
GO:0015889 cobalamin transport
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2bb6, PDBe:2bb6, PDBj:2bb6
PDBsum2bb6
PubMed16537422
UniProtQ9XSC9|TCO2_BOVIN Transcobalamin-2 (Gene Name=TCN2)

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