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Receptor Information

>2xiq Chain A (length=714) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEEL
PGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLS
VAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVS
MTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPP
EPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGL
EYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEK
MFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSL
HTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLT
NDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEV
IVGVNKYQLEKEDTVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLA
ALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSG
AYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIA
TGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGVSTLAAGHKTLVPEL
IKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQV
LDDIEKCLEKKQQS

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

2xiq Chain A Residue 3001 [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	2xiq Structures of the Human Gtpase Mmaa and Vitamin B12-Dependent Methylmalonyl-Coa Mutase and Insight Into Their Complex Formation.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	Y110 L140 H143 A160 R228 E268 G355 W356 E392 G395 L396 G626 H627 D628 R629 G630 I634 G670 S672 L674 A676 G702 G703 F722 G723 T726
Binding residue (residue number reindexed from 1)	Y75 L105 H108 A125 R193 E233 G320 W321 E357 G360 L361 G591 H592 D593 R594 G595 I599 G635 S637 L639 A641 G667 G668 F687 G688 T691
Annotation score	1

Catalytic site (original residue number in PDB)	Y110 Y264 H265 K621 D625 H627
Catalytic site (residue number reindexed from 1)	Y75 Y229 H230 K586 D590 H592
Enzyme Commision number	5.4.99.2: methylmalonyl-CoA mutase.

	Molecular Function
GO:0003824	catalytic activity
GO:0003924	GTPase activity
GO:0004494	methylmalonyl-CoA mutase activity
GO:0005515	protein binding
GO:0016853	isomerase activity
GO:0016866	intramolecular transferase activity
GO:0031419	cobalamin binding
GO:0042802	identical protein binding
GO:0042803	protein homodimerization activity
GO:0046872	metal ion binding
GO:0072341	modified amino acid binding

	Biological Process
GO:0006790	sulfur compound metabolic process
GO:0009791	post-embryonic development
GO:0019678	propionate metabolic process, methylmalonyl pathway
GO:0043547	positive regulation of GTPase activity
GO:0050667	homocysteine metabolic process
GO:1901290	succinyl-CoA biosynthetic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005759	mitochondrial matrix

PDB	RCSB:2xiq, PDBe:2xiq, PDBj:2xiq
PDBsum	2xiq
PubMed	20876572
UniProt	P22033\|MUTA_HUMAN Methylmalonyl-CoA mutase, mitochondrial (Gene Name=MMUT)

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Structure of PDB 2xiq Chain A Binding Site BS01