Structure of PDB 4kkj Chain A Binding Site BS01

Receptor Information
>4kkj Chain A (length=398) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EICEVSEENYIRLKPLLNTMIQSNYNRGTSAVNVVLSLKLVGIQIQTLMQ
KMIQQIKYNVKSRLSDVSSGELALIILALGVCRNAEENLIYDYHLIDKLE
NKFQAEIENMEAHNGTPLTNYYQLSLDVLALCLFNGNYSTAEVVNHFTPE
NKNYYFGSQFSVDTGAMAVLALTCVKKSLINGQIKADEGSLKNISIYTKS
LVEKILSEKKENGLIGNTFSTGEAMQALFVSSDYYNENDWNCQQTLNTVL
TEISQGAFSNPNAAAQVLPALMGKTFLDINKDSSCVSASGNFNIQSYISV
NYSVRINETYFTNVTVLNGSVFLSVMEKAQKMNDTIFGFTMEERSWGPYI
TCIQGLCANNNDRTYWELLSGGEPLSQGAGSYVVRNGENLEVRWSKYL
Ligand information
Ligand IDCBY
InChIInChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1
InChIKeyGFVWZOGCSKVPRA-JFYQDRLCSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C2[C@@]([C@@H](C3=[N]2[Co+2]45[N-]6[C@H]([C@@H]([C@@](C6=C(C7=[N]4C(=C3)C([C@@H]7CCC(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@@]8([N]5=C1[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N
OpenEye OEToolkits 2.0.7CC1=C2C(C(C3[N-]2[Co+2]45[N]6=C1C(C(C6=CC7=[N]4C(=C(C8=[N]5C3(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)O
CACTVS 3.385[Co++].C[CH](O)CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N-]C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3CCC(N)=O
CACTVS 3.385[Co++].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N-]C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O
FormulaC48 H72 Co N11 O8
NameCOB(II)INAMIDE
ChEMBL
DrugBank
ZINC
PDB chain4kkj Chain A Residue 508 [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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PDB4kkj Structural basis for universal corrinoid recognition by the cobalamin transport protein haptocorrin.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		N120 Y122 Q123 D163 N217 F219 S220 Q266 W359 Y362 I363 N373 Y378 W379 E380 L381 P387 L388 S389 Q390
Binding residue
(residue number reindexed from 1)		N120 Y122 Q123 D163 N217 F219 S220 Q266 W346 Y349 I350 N360 Y365 W366 E367 L368 P374 L375 S376 Q377
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031419 cobalamin binding
Biological Process
GO:0015889 cobalamin transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kkj, PDBe:4kkj, PDBj:4kkj
PDBsum4kkj
PubMed23846701
UniProtP20061|TCO1_HUMAN Transcobalamin-1 (Gene Name=TCN1)

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