Protein profile

VK055_0608

muconate cycloisomerase

Genome: KpATCC43816

Gene: AIK79231.1 catB Structure source: Experimental + ColabFold UniProt A6T9N5

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Amino acids 372

Annotations 4

Features 24

PDB binders 4

Druggability 0.804

Overview

Basic information about this protein and its source genome.

Accession: VK055_0608
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79231.1 catB
Status: annotated
Amino acids: 372
Structure source: Experimental + ColabFold

GO:0030145 Binding to a manganese ion (Mn). GO:0009063 The chemical reactions and pathways resulting in the breakdown of amino acids, organic acids containing one or more amino substituents. GO:0018849 Catalysis of the reaction: 2,5-dihydro-5-oxofuran-2-acetate = cis,cis-hexadienedioate. GO:0018850 Catalysis of the reaction: 2-chloro-2,5-dihydro-5-oxofuran-2-acetate = 3-chloro-cis,cis-muconate.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 29.477
Localization: Unknown
ColabFold pLDDT: 97.3

Selected Druggability evidence

PDB experimental structure

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.804

Structure 3FCP

Pocket Pocket 2

P2Rank 0.722

Structure 3FCP

Pocket Pocket 1

ColabFold model

FPocket 0.349 · Pocket 16

P2Rank 0.409 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 35 / 4744 genomes with a hit

Normalized 0.007

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0030145 Binding to a manganese ion (Mn).
GO:0009063 The chemical reactions and pathways resulting in the breakdown of amino acids, organic acids containing one or more amino substituents.
GO:0018849 Catalysis of the reaction: 2,5-dihydro-5-oxofuran-2-acetate = cis,cis-hexadienedioate.
GO:0018850 Catalysis of the reaction: 2-chloro-2,5-dihydro-5-oxofuran-2-acetate = 3-chloro-cis,cis-muconate.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
4	129	SUPERFAMILY	SSF54826	Enolase N-terminal domain-like
4	129	InterPro	IPR029017	Enolase-like, N-terminal
6	371	NCBIfam	TIGR02534	muconate/chloromuconate family cycloisomerase
6	371	InterPro	IPR013370	Muconate/chloromuconate cycloisomerase
2	371	SFLD	SFLDG01258	(chloro)muconate cycloisomerase (syn) like
2	371	InterPro	IPR013370	Muconate/chloromuconate cycloisomerase
121	355	Gene3D	G3DSA:3.20.20.120	-
121	355	InterPro	IPR036849	Enolase-like, C-terminal domain superfamily
33	365	Gene3D	G3DSA:3.30.390.10	-
33	365	InterPro	IPR029017	Enolase-like, N-terminal
154	363	Pfam	PF13378	Enolase C-terminal domain-like
154	363	InterPro	IPR029065	Enolase C-terminal domain-like
147	244	SMART	SM00922	MR_MLE_2
147	244	InterPro	IPR013342	Mandelate racemase/muconate lactonizing enzyme, C-terminal
2	371	SFLD	SFLDG00180	muconate cycloisomerase
116	371	SUPERFAMILY	SSF51604	Enolase C-terminal domain-like
116	371	InterPro	IPR036849	Enolase-like, C-terminal domain superfamily
9	128	Pfam	PF02746	Mandelate racemase / muconate lactonizing enzyme, N-terminal domain
9	128	InterPro	IPR013341	Mandelate racemase/muconate lactonizing enzyme, N-terminal domain
2	366	PANTHER	PTHR48073	O-SUCCINYLBENZOATE SYNTHASE-RELATED
103	128	ProSitePatterns	PS00908	Mandelate racemase / muconate lactonizing enzyme family signature 1.
103	128	InterPro	IPR018110	Mandelate racemase/muconate lactonizing enzyme, conserved site
4	365	CDD	cd03318	MLE
4	365	InterPro	IPR013370	Muconate/chloromuconate cycloisomerase

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 3FCP	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_0608	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
165				0.628
37				0.433
148				0.354
65				0.335

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	47.66	0.976
2	45.63	0.973
3	30.3	0.934
4	29.3	0.93
5	19.26	0.837

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
16				0.349
18				0.349

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				6.36	0.32
2				1.16	0.009

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

54 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
MUC	3DG6	A0QTN8	142.1 Da LogP -0.06 TPSA 63.6	✓ Ro5	✓ Clean	`C1=CC(=O)O[C@H]1CC(=O)O`
NLQ	1XPY	Q9RYA6	188.2 Da LogP -1.16 TPSA 109.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCC(=O)N)C(=O)O`
NSK	2P8B	Q81IL5	246.3 Da LogP -0.45 TPSA 129.7	✓ Ro5	✓ Clean	`C(CCN)C[C@@H](C(=O)O)NC(=O)CCC(=O)O`
SUG	2P8C	Q81IL5	274.3 Da LogP -1.32 TPSA 165.6	1 viol.	✓ Clean	`C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC2558958	0.750	259.3 Da LogP -1.65 TPSA 138.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC37452968	0.706	287.3 Da LogP -1.02 TPSA 138.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C`
ZINC37452969	0.706	287.3 Da LogP -1.02 TPSA 138.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C`
ZINC2558960	0.697	245.2 Da LogP -2.04 TPSA 138.6	✓ Ro5	✓ Clean	`CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC2504612	0.656	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC2560934	0.656	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC2560982	0.656	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC4523272	0.656	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC5167289	0.656	315.3 Da LogP -3.01 TPSA 187.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(…`
ZINC2555108	0.645	203.2 Da LogP -2.22 TPSA 135.5	✓ Ro5	✓ Clean	`NCC(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC2561012	0.645	203.2 Da LogP -2.22 TPSA 135.5	✓ Ro5	✓ Clean	`NCC(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC1664046	0.625	206.2 Da LogP -1.21 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)CF)C(=O)O`
ZINC2048484	0.625	206.2 Da LogP -1.21 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)CC[C@@H](NC(=O)CF)C(=O)O`
ZINC2391099	0.625	274.3 Da LogP -2.59 TPSA 178.6	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC2522563	0.618	245.3 Da LogP -1.20 TPSA 135.5	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC54075863	0.618	231.3 Da LogP -1.57 TPSA 121.5	✓ Ro5	✓ Clean	`CN[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC1532510	0.606	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC1532511	0.606	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC1532512	0.606	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O…`
ZINC1532513	0.606	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC1618887	0.606	242.2 Da LogP -0.62 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)O`
ZINC2383349868	0.605	486.6 Da LogP 1.83 TPSA 206.0	1 viol.	✓ Clean	`N=C(NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O)NC(=O)C…`
ZINC1576318	0.600	246.3 Da LogP 0.23 TPSA 118.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC2390893	0.600	246.3 Da LogP 0.23 TPSA 118.7	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC2522621	0.600	247.3 Da LogP -2.47 TPSA 155.7	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC12494450	0.588	217.2 Da LogP -0.98 TPSA 121.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O`
ZINC2390999	0.588	275.3 Da LogP -1.99 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC2504638	0.588	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=…`
ZINC2522620	0.588	261.2 Da LogP -2.38 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O`
ZINC4534089	0.588	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O…`
ZINC4534090	0.588	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O…`
ZINC4534091	0.588	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC100652190	0.583	300.4 Da LogP 1.96 TPSA 109.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC100654638	0.583	328.5 Da LogP 2.74 TPSA 109.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC1786138	0.583	259.3 Da LogP -0.81 TPSA 135.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC1786139	0.583	259.3 Da LogP -0.81 TPSA 135.5	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC1786141	0.583	259.3 Da LogP -0.81 TPSA 135.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC1786143	0.583	259.3 Da LogP -0.81 TPSA 135.5	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC2567650	0.583	288.3 Da LogP -2.33 TPSA 164.6	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C…`
ZINC28539029	0.583	328.5 Da LogP 2.74 TPSA 109.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC77286434	0.583	300.4 Da LogP 1.96 TPSA 109.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC4545855	0.574	403.4 Da LogP -4.15 TPSA 249.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC…`
ZINC1847640	0.571	216.2 Da LogP -1.16 TPSA 128.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC1857793110	0.571	230.3 Da LogP -0.12 TPSA 95.5	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](NC(C)=O)C(=O)O`
ZINC1857793111	0.571	230.3 Da LogP -0.12 TPSA 95.5	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@H](NC(C)=O)C(=O)O`
ZINC2169795	0.571	216.2 Da LogP -1.16 TPSA 128.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CCCNC(=N)N)C(=O)O`
ZINC2560343	0.571	245.3 Da LogP 0.70 TPSA 92.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)O`
ZINC2560992	0.571	275.3 Da LogP -1.99 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC65356644	0.571	245.3 Da LogP 0.70 TPSA 92.7	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O`
ZINC1677520	0.568	278.3 Da LogP 0.13 TPSA 128.3	✓ Ro5	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.