Structure of PDB 1nqh Chain A Binding Site BS03

Receptor Information

>1nqh Chain A (length=584) Species: 562 (Escherichia coli)

DTLVVTANRFEQPRSTVLAPTTVVTRQDIDRWQSTSVNDVLRRLPGVDIT
QNGGSGQLSSIFIRGTNASHVLVLIDGVRLNLAGVSGSADLSQFPIALVQ
RVEYIRGPRSAVYGSDAIGGVVNIITTRDEPGTEISAGWGSNSYQNYDVS
TQQQLGDKTRVTLLGDYAHTHGYDVVAYGNTGTQAQTDNDGFLSKTLYGA
LEHNFTDAWSGFVRGYGYDNRTNYDAYYSPGSPLLDTRKLYSQSWDAGLR
YNGELIKSQLITSYSHSKDYNYDPHYGRYDSSATLDEMKQYTVQWANNVI
VGHGSIGAGVDWQKQTTTPEDGYDQRNTGIYLTGLQQVGDFTFEGAARSD
DNSQFGRHGTWQTSAGWEFIEGYRFIASYGTSYKAPNLGQLYGFYGNPNL
DPEKSKQWEGAFEGLTAGVNWRISGYRNDVSDLIDYDDHTLKYYNEGKAR
IKGVEATANFDTGPLTHTVSYDYVDARNAITDTPLLRRAKQQVKYQLDWQ
LYDFDWGITYQYLGTRYDKDYSSYPYQTVKMGGVSLWDLAVAYPVTSHLT
VRGKIANLFDKDYETVYGYQTAGREYTLSGSYTF

Ligand information

• Ligand ID: CNC
• InChI: InChI=1S/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
• InChIKey: SYZBZQWSWIJYAR-UVKKECPRSA-M
• SMILES:
  CACTVS 3.385: C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N]([Co++]C#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)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO)n7cnc8cc(C)c(C)cc78
  CACTVS 3.385: C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]([Co++]C#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)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
  ACDLabs 12.01: NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O
  OpenEye OEToolkits 2.0.7: Cc1cc2c(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(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
  OpenEye OEToolkits 2.0.7: Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C7=[N]6[Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H]1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
• Formula: C63 H89 Co N14 O14 P
• Name: CYANOCOBALAMIN
• PDB chain: 1nqh Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nqh Substrate-induced transmembrane signaling in the cobalamin transporter BtuB
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): N57 Q62 L63 S65 G89 V90 S91 Y229 A231 N276 R497 Y531
• Binding residue (residue number reindexed from 1): N52 Q57 L58 S60 G84 V85 S86 Y224 A226 N271 R487 Y521
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding
• GO:0005515 protein binding
• GO:0015288 porin activity
• GO:0015420 ABC-type vitamin B12 transporter activity
• GO:0019904 protein domain specific binding
• GO:0046872 metal ion binding
• GO:0090482 vitamin transmembrane transporter activity

Biological Process

• GO:0006811 monoatomic ion transport
• GO:0015889 cobalamin transport
• GO:0034220 monoatomic ion transmembrane transport
• GO:0035461 vitamin transmembrane transport

Cellular Component

• GO:0009279 cell outer membrane
• GO:0016020 membrane
• GO:0046930 pore complex
• GO:1902495 transmembrane transporter complex

External links

• PDB: RCSB:1nqh, PDBe:1nqh, PDBj:1nqh
• PDBsum: 1nqh
• PubMed: 12652322
• UniProt: P06129|BTUB_ECOLI Vitamin B12 transporter BtuB (Gene Name=btuB)