BioLiP

Receptor Information

>4xc6 Chain A (length=1067) Species: 266264 (Cupriavidus metallidurans CH34) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RGPANKVRFVTAASLFDGHDASINIMRRILQSQGCEVIHLGHNRSVQEVV
TAALQEDVQGIAISSYQGGHVEYFKYMIDLLREHGGEHIQVFGGGGGVIV
PDEIRELQAYGVARIYSPEDGQRMGLAGMITDMAQRCDIDLTRYAPTTLD
TVVAGDRRALAQLITALENGKADPELVSALHAQAKAAAVPVLGITGTGGA
GKSSLTDELIRRFRLDQDDALSIAVISIDPSRRKSGGALLGDRIRMNAIN
HPNIFMRSLATREAGSEISQALPDVIAACKAARFDLVIVETSGIGQGDAA
IVPHVDLSLYVMTPEFGAASQLEKIDMLDFADFVAINKFDRKGAQDAWRD
VAKQVQRNREQWHSRAEDMPVYGTQASRFNDDGVTMLYQGLVGALGARGM
SLKPGTLPNLEGRISTGQNVIVPPARSRYLAELADTVRAYHRRVVAQSKL
ARERQQLRAAHDMLQGAGHESAALETLASERDVSLGAVERKLLAMWPQMQ
QAYSGDEYVVIRTGLISTTLSGTKIRKVVLPRFEDEGEILKWLMRENVPG
SFPYTAGVFAFKREGEDPTRMFAGEGDAFRTNRRFKLVSEGMEAKRLSTA
FDSVTLYGEDPHERPDIYGKVGNSGVSIATLEDMKVLYDGFDLTNPSTSV
SMTINGPAPTILAMFMNTAIDQQIDRFRADNGRDPTADEEAKIRAWVLQN
VRGTVQADILKEDQGQNTCIFSTEFSLKVMGDIQEYFVHHQVRNFYSVSI
SGYHIAEAGANPISQLAFTLANGFTYVEAYLARGMHIDDFAPNLSFFFSN
GMDPEYSVLGRVARRIWAVTMRDKYGANDRSQKLKYHIQTSGRSLHAQEI
DFNDIRTTLQALIAIYDNCNSLHTNAYDEAITTPTAESVRRALAIQLIIN
REWGVAKCENPNQGSFLIEELTDLVEEAVLQEFERIAERGGVLGAMETGY
QRGKIQEESLYYEQLKHDGTLPIIGVNTFRNPNGDPTPQTLELARSSEDE
KQSQLHRLTEFHGAHQADAEAMLARLRQAVIDNRNVFAVLMDAVRVCSLG
QITHALFEVGGQYRRNM

Ligand ID

B12

InChI

InChI=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

InChIKey

LKVIQTCSMMVGFU-DWSMJLPVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	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[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

Formula

C62 H89 Co N13 O14 P

Name

COBALAMIN

ChEMBL

DrugBank

ZINC

PDB chain

4xc6 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4xc6 Visualization of a radical B12 enzyme with its G-protein chaperone.
Resolution	3.35 Å
Binding residue (original residue number in PDB)	G38 H39 D40 A41 S42 M46 Y86 Q87 G114 G116 V118 Y136 S137 P138 M149 F627 L632 S650 Q742 H780 E783 A784 G868 R869 E905 A906 T908 H993
Binding residue (residue number reindexed from 1)	G18 H19 D20 A21 S22 M26 Y66 Q67 G94 G96 V98 Y116 S117 P118 M129 F601 L606 S624 Q716 H754 E757 A758 G842 R843 E879 A880 T882 H967
Annotation score	1

Catalytic site (original residue number in PDB)	K26 F598 Y779 H780
Catalytic site (residue number reindexed from 1)	K6 F572 Y753 H754
Enzyme Commision number	3.6.5.- 5.4.99.13: isobutyryl-CoA mutase.

	Molecular Function
GO:0000287	magnesium ion binding
GO:0003824	catalytic activity
GO:0003924	GTPase activity
GO:0004494	methylmalonyl-CoA mutase activity
GO:0005525	GTP binding
GO:0016787	hydrolase activity
GO:0016853	isomerase activity
GO:0016866	intramolecular transferase activity
GO:0031419	cobalamin binding
GO:0034784	pivalyl-CoA mutase activity
GO:0046872	metal ion binding
GO:0047727	isobutyryl-CoA mutase activity

	Biological Process
GO:0006637	acyl-CoA metabolic process

PDB	RCSB:4xc6, PDBe:4xc6, PDBj:4xc6
PDBsum	4xc6
PubMed	25675500
UniProt	Q1LRY0\|ICMF_CUPMC Fused isobutyryl-CoA mutase (Gene Name=icmF)

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Structure of PDB 4xc6 Chain A Binding Site BS01