Structure of PDB 5m2q Chain A Binding Site BS01

Receptor Information
>5m2q Chain A (length=228) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRVITLSPANTELAFAAGITPVGVSSYSDYPPQAQKIEQVSTFQGMNLE
RIVALKPDLVIAWRGGNAERQVDQLASLGIKVMWVDATSIEQIANALRQL
APWSPQPDKAEQAAQSLLDQYAQLKAQYADKPKKRVFLQFGINPPFTSGK
ESIQNQVLEVCGGENIFKDSRVPWPQVSREQVLARSPQAIVITGKIPVIP
LTSDWFERASPRIILAAQQLCNALSQVD
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 chain5m2q Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m2q Conformational Change of a Tryptophan Residue in BtuF Facilitates Binding and Transport of Cobinamide by the Vitamin B12 Transporter BtuCD-F.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P31 A32 Y50 F66 W85 G87 F162 F168 W196 S241 D242 E245 R246
Binding residue
(residue number reindexed from 1)		P9 A10 Y28 F44 W63 G65 F140 F146 W174 S203 D204 E207 R208
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.52,Kd=30nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031419 cobalamin binding
Biological Process
GO:0015889 cobalamin transport
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5m2q, PDBe:5m2q, PDBj:5m2q
PDBsum5m2q
PubMed28128319
UniProtP0A910|OMPA_ECOLI Outer membrane protein A (Gene Name=ompA);
P37028|BTUF_ECOLI Vitamin B12-binding protein (Gene Name=btuF)

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