Protein target profile

HT085_RS00115

siderophore ABC transporter substrate-binding protein

Genome: NZ_AP023069.1 Gene: NGK_0032 E8M63_03410 TUM19854C_00190 N776_09230 NGO_0023 3D evidence: AlphaFold DB model UniProt A0AA44ZGT1 UniProt Q5FAL1 UniProt A0AAQ1DUB8 UniProt B4RNV3

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Length 323

Direct ligand evidence 0 60 total records

Functional annotation 0 EC 2 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Structure available AlphaFold DB model Ligand evidence via structure/bioactivity 10 structural and 0 bioactivity records.

Risks to review

No major risk signal surfaced in the loaded evidence.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein. No FPocket pocket score No selected computational pocket-druggability value is available.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome off-target: Hit

Essentiality

Essential (DEG): N

Localization

Localization: Unknown

Binding-site evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket High

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKPRFYWAACAVLPAACSPEPAAEKTVSAASQAASTPVATLTVPTARGDAVVPKNPERVAVYDWAALDTLTEPGVNVGATTAPVRVDYLQPAFDKAATVGTLFEPDCESLHRHNPQFVITGGPGAEAYEQLAKNATTIDLTVDNGNIRTSGEKQMETLSRIFGKEARVAELNAQIDALFAQKREAAKGKGRGLVLSVTGNKVSAFGTQSRLASWIHGDIGLPPVDESLRNEGHGQPVSFEYIKEKNPGWIFIIDRTAAIGQEGPAAVEVLDNALVCGTNAWKRKQIIVMPAANYIVAGGARQLIQAAEQLKAAFEKAEPVAAQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:1901678 The directed movement of an iron coordination entity into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
45	312	CDD	cd01140	FatB
45	312	InterPro	IPR033870	FatB domain
58	318	ProSiteProfiles	PS50983	Iron siderophore/cobalamin periplasmic-binding domain profile.
58	318	InterPro	IPR002491	ABC transporter periplasmic binding domain
185	289	FunFam	G3DSA:3.40.50.1980:FF:000012	Iron ABC transporter substrate-binding protein
42	292	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain
1	22	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	22	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
5	13	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
18	323	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
69	291	Pfam	PF01497	Periplasmic binding protein
69	291	InterPro	IPR002491	ABC transporter periplasmic binding domain
39	300	SUPERFAMILY	SSF53807	Helical backbone metal receptor
6	317	PANTHER	PTHR30532	IRON III DICITRATE-BINDING PERIPLASMIC PROTEIN
14	17	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	17	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
186	289	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #5

0.813

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Surrounding area

Site 2 FPocket #8

0.495

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.242

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Surrounding area

Site 2 P2Rank #2

0.031

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Surrounding area

Site 3 P2Rank #3

0.028

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Surrounding area

All structural evidence 0 experimental · 1 predicted

Structural evidence

0 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB HT085_RS00115	AlphaFold DB	—	—	full sequence	—	Viewing

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

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

5LC PDB via homolog 374.4 Da · LogP 1.84 · TPSA 139.1 Open detail RCSB PDB

7PG PDB via homolog Detail RCSB PDB

8LC PDB via homolog Detail RCSB PDB

95B PDB via homolog Detail RCSB PDB

9RT PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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
5LC RCSB PDB	5A5D	Q0P8Q4	374.4 Da LogP 1.84 TPSA 139.1	1 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cccc(c2O)O`
7PG RCSB PDB	5OD5	Q0P8Q4	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
8LC RCSB PDB	5AD1	Q0P8Q4	416.5 Da LogP 3.01 TPSA 139.1	1 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCCCCCCCCNC(=O)c2cccc(c2O)O`
95B RCSB PDB	5OAH	Q0P8Q4	418.4 Da LogP 1.29 TPSA 176.4	1 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c…`
9RT RCSB PDB	5OD5	Q0P8Q4	277.3 Da LogP 1.02 TPSA 85.1	✓ Ro5	✓ Clean	`c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN`
DBS RCSB PDB	5ADV	Q0P8Q4	241.2 Da LogP -0.73 TPSA 127.1	✓ Ro5	Alert	`c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O`
EHS RCSB PDB	5ADV	Q0P8Q4	464.4 Da LogP -0.97 TPSA 222.9	1 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C…`
LCM RCSB PDB	5A1J	Q0P8Q4	360.4 Da LogP 1.45 TPSA 139.1	1 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCCCCNC(=O)c2cccc(c2O)O`
OPV RCSB PDB	6MFL	Q76HK0	346.3 Da LogP 0.32 TPSA 127.8	✓ Ro5	Alert	`C[C@H]1[C@@H](C(=O)N(O1)CCc2c[nH]cn2)NC(=O)c3cc…`
PXJ RCSB PDB	5A5V	Q0P8Q4	388.4 Da LogP 2.23 TPSA 139.1	1 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2cccc(c2O)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
ZINC142623932 ZINC	1.000	464.4 Da LogP -0.97 TPSA 222.9	1 viol.	Alert	`O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)…`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3650087 ZINC	1.000	418.4 Da LogP 1.29 TPSA 176.4	1 viol.	Alert	`O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc…`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC901977 ZINC	1.000	241.2 Da LogP -0.73 TPSA 127.1	✓ Ro5	Alert	`O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O`
ZINC14696227 ZINC	0.788	225.2 Da LogP -0.43 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1ccccc1O`
ZINC313581 ZINC	0.769	276.4 Da LogP 2.12 TPSA 59.1	✓ Ro5	✓ Clean	`CCc1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC1875299084 ZINC	0.765	247.3 Da LogP 2.02 TPSA 69.6	✓ Ro5	Alert	`C#CCCCCCNC(=O)c1cccc(O)c1O`
ZINC233866 ZINC	0.763	263.3 Da LogP 1.14 TPSA 85.1	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC2023953 ZINC	0.759	356.4 Da LogP 2.82 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(NCCCCCCNC(=O)c1ccccc1O)c1ccccc1O`
ZINC29395 ZINC	0.750	248.3 Da LogP 1.56 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccn1)c1ccccc1`
ZINC6699097 ZINC	0.732	290.4 Da LogP 2.51 TPSA 59.1	✓ Ro5	✓ Clean	`CCCc1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC575419714 ZINC	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC12375359 ZINC	0.724	328.4 Da LogP 2.04 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(NCCCCNC(=O)c1ccccc1O)c1ccccc1O`
ZINC1158311 ZINC	0.718	374.2 Da LogP 2.16 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccn1)c1ccc(I)cc1`
ZINC145313 ZINC	0.718	262.3 Da LogP 1.87 TPSA 59.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC288606 ZINC	0.718	327.2 Da LogP 2.32 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccn1)c1ccc(Br)cc1`
ZINC37689 ZINC	0.718	266.3 Da LogP 1.70 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccn1)c1ccc(F)cc1`
ZINC577388 ZINC	0.718	282.8 Da LogP 2.21 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccn1)c1ccc(Cl)cc1`
ZINC35466170 ZINC	0.707	255.2 Da LogP -0.64 TPSA 116.1	✓ Ro5	Alert	`COC(=O)[C@@H](CO)NC(=O)c1cccc(O)c1O`
ZINC35466172 ZINC	0.707	255.2 Da LogP -0.64 TPSA 116.1	✓ Ro5	Alert	`COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O`
ZINC163272943 ZINC	0.706	274.3 Da LogP -0.49 TPSA 129.7	✓ Ro5	Alert	`NS(=O)(=O)CCCNC(=O)c1cccc(O)c1O`
ZINC115163232 ZINC	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490 ZINC	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC6091714 ZINC	0.698	369.4 Da LogP -1.11 TPSA 182.2	1 viol.	Alert	`NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)…`
ZINC9379229 ZINC	0.690	291.3 Da LogP 0.66 TPSA 102.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC199515761 ZINC	0.689	446.4 Da LogP 0.18 TPSA 202.7	1 viol.	Alert	`C=C(NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c1ccc…`
ZINC12501520 ZINC	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489 ZINC	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716 ZINC	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388 ZINC	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829 ZINC	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172 ZINC	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861 ZINC	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC384532 ZINC	0.683	304.4 Da LogP 2.86 TPSA 59.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC465808 ZINC	0.683	338.4 Da LogP 3.54 TPSA 59.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(S(=O)(=O)NCc3ccccn3)cc2)cc1`
ZINC4102415 ZINC	0.682	404.4 Da LogP 1.20 TPSA 159.3	1 viol.	Alert	`O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)…`
ZINC272459 ZINC	0.667	293.3 Da LogP 1.47 TPSA 102.2	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC387197 ZINC	0.667	340.4 Da LogP 3.35 TPSA 68.3	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1`
ZINC5520882 ZINC	0.667	292.3 Da LogP 1.26 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC7059593 ZINC	0.667	273.3 Da LogP 1.43 TPSA 82.8	✓ Ro5	✓ Clean	`N#Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1`
ZINC937452 ZINC	0.667	358.9 Da LogP 3.88 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(NCc1ccccn1)c1ccc(-c2ccc(Cl)cc2)cc1`

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.