Protein profile

KP13_03161

Mandelate racemase/muconate lactonizing enzyme family protein

Genome: KpKP13

Gene: AHE43623.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GVB7

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Amino acids 384

Annotations 3

Features 17

PDB binders 10

Druggability 0.542

Overview

Basic information about this protein and its source genome.

Accession: KP13_03161
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43623.1
Status: annotated
Amino acids: 384
Structure source: AlphaFold + ColabFold

GO:0016836 Catalysis of the cleavage of a carbon-oxygen bond by elimination of water. GO:0000287 Binding to a magnesium (Mg) ion. GO:0016052 The chemical reactions and pathways resulting in the breakdown of carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.362
Human E-value: 1.75e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.98

Selected Druggability evidence

AlphaFold / UniProt model

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 0.542

Structure A0A0H3GVB7

Pocket Pocket 11

P2Rank 0.949

Structure A0A0H3GVB7

Pocket Pocket 1

ColabFold model

FPocket 0.531 · Pocket 6

P2Rank 0.832 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 32 / 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.

3 GO

Gene Ontology (GO)

GO:0016836 Catalysis of the cleavage of a carbon-oxygen bond by elimination of water.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0016052 The chemical reactions and pathways resulting in the breakdown of carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
118	382	Gene3D	G3DSA:3.20.20.120	-
118	382	InterPro	IPR036849	Enolase-like, C-terminal domain superfamily
1	378	PANTHER	PTHR13794	ENOLASE SUPERFAMILY, MANDELATE RACEMASE
1	378	InterPro	IPR046945	L-rhamnonate dehydratase-like
150	253	SMART	SM00922	MR_MLE_2
150	253	InterPro	IPR013342	Mandelate racemase/muconate lactonizing enzyme, C-terminal
1	127	SUPERFAMILY	SSF54826	Enolase N-terminal domain-like
1	127	InterPro	IPR029017	Enolase-like, N-terminal
31	125	Pfam	PF02746	Mandelate racemase / muconate lactonizing enzyme, N-terminal domain
31	125	InterPro	IPR013341	Mandelate racemase/muconate lactonizing enzyme, N-terminal domain
2	379	CDD	cd03329	MR_like_4
1	116	Gene3D	G3DSA:3.30.390.10	-
1	116	InterPro	IPR029017	Enolase-like, N-terminal
113	381	SUPERFAMILY	SSF51604	Enolase C-terminal domain-like
113	381	InterPro	IPR036849	Enolase-like, C-terminal domain superfamily
153	372	Pfam	PF13378	Enolase C-terminal domain-like
153	372	InterPro	IPR029065	Enolase C-terminal domain-like

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

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GVB7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03161	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
4				0.036
16				0.004
3				0.001
14				0.0

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	41.07	0.949
2	2.66	0.064
3	2.14	0.041
4	0.81	0.002

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
15				0.122
4				0.011
1				0.0

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	22.79	0.832
2	22.66	0.83
3	2.68	0.064
4	2.53	0.058
5	2.2	0.043

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.

60 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
AKG	3OP2	A0A0H3LT39	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
CS2	4GME	Q9AAR4	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O`
DXL	3OZM	A0A0H3LT39	180.1 Da LogP -2.76 TPSA 135.3	✓ Ro5	✓ Clean	`[C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O`
LGT	2PP3	Q8ZL58	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`[C@@H]([C@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O`
LLH	4HCL	Q7CSI0	195.1 Da LogP -3.34 TPSA 147.3	1 viol.	✓ Clean	`[C@H]([C@H](C(=O)NO)O)([C@H](C(=O)O)O)O`
LY9	3OZM	A0A0H3LT39	180.1 Da LogP -2.76 TPSA 135.3	✓ Ro5	✓ Clean	`[C@@H](C([C@H](C(=O)O)O)O)(C(=O)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`
TLA	4HCH	Q7CSI0	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`
XYH	4MMW	Q7CSI0	194.1 Da LogP -4.68 TPSA 150.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)NO)O)([C@H](C(=O)[O-])O)O`

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
ZINC12359024	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1529628	1.000	274.3 Da LogP -1.32 TPSA 165.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O`
ZINC1549593	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	1.000	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.846	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1866114950	0.844	260.3 Da LogP -0.06 TPSA 129.7	✓ Ro5	✓ Clean	`NCCCC[C@H](NC(=O)CCCC(=O)O)C(=O)O`
ZINC2383349774	0.838	330.4 Da LogP 0.24 TPSA 165.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O`
ZINC1530138	0.806	217.3 Da LogP -0.97 TPSA 118.4	✓ Ro5	✓ Clean	`NCCCC[C@H](NC(=O)CCN)C(=O)O`
ZINC15261332	0.744	303.3 Da LogP -1.99 TPSA 191.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC1576211	0.730	231.3 Da LogP -2.22 TPSA 154.3	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CN)C(=O)O`
ZINC100008960	0.707	356.5 Da LogP 2.74 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O`
ZINC70669861	0.707	356.5 Da LogP 2.74 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC85738396	0.707	384.6 Da LogP 3.52 TPSA 128.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC116981435	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC116981437	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC116981440	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC40860752	0.706	319.3 Da LogP -0.81 TPSA 179.0	1 viol.	✓ Clean	`NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1847640	0.703	216.2 Da LogP -1.16 TPSA 128.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC2169795	0.703	216.2 Da LogP -1.16 TPSA 128.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CCCNC(=N)N)C(=O)O`
ZINC13514809	0.694	404.4 Da LogP -1.77 TPSA 222.1	1 viol.	✓ Clean	`NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O…`
ZINC1722125	0.694	217.2 Da LogP -1.63 TPSA 154.3	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(N)=O)C(=O)O`
ZINC4537126	0.694	217.2 Da LogP -1.63 TPSA 154.3	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(N)=O)C(=O)O`
ZINC1529261	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1529262	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1529939	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1529940	0.684	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1530510	0.684	246.3 Da LogP -1.23 TPSA 148.5	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NCCC(=O)O)C(=O)O`
ZINC1530296	0.677	247.2 Da LogP -0.71 TPSA 141.0	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC6783254	0.676	231.2 Da LogP 0.61 TPSA 103.7	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)CCC(=O)O)C(=O)O`
ZINC6783285	0.676	231.2 Da LogP 0.61 TPSA 103.7	✓ Ro5	✓ Clean	`CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O`
ZINC113625226	0.676	272.4 Da LogP 2.05 TPSA 92.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O`
ZINC28539131	0.676	328.5 Da LogP 3.61 TPSA 92.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O`
ZINC4403323	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC4403326	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC4403327	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC4403330	0.667	210.2 Da LogP -3.10 TPSA 138.4	1 viol.	✓ Clean	`C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O…`
ZINC1576188	0.659	288.3 Da LogP -3.11 TPSA 183.4	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CNC(=O)CN)C(=O)O`
ZINC5502067	0.659	288.3 Da LogP -3.11 TPSA 183.4	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)CNC(=O)CN)C(=O)O`
ZINC2516165	0.649	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O`
ZINC58123315	0.645	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC58123320	0.645	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O…`
ZINC58123326	0.645	376.3 Da LogP -1.36 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=…`
ZINC39798595	0.644	360.4 Da LogP -2.87 TPSA 220.7	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)…`
ZINC1731788	0.643	303.3 Da LogP -1.99 TPSA 191.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC1731789	0.643	303.3 Da LogP -1.99 TPSA 191.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)O)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.