UniProt Q9F663
Carbapenem-hydrolyzing beta-lactamase KPC (Q9F663)
Carbapenem-hydrolyzing beta-lactamase KPC (UniProt Q9F663), EC 3.5.2.6: 73 experimental structures and 1 predicted model on GenesisL1, 36 ligands bound, 30 pockets. Binding sites, druggability and experiment against prediction…
- UniProt
- Q9F663
- Protein
- Carbapenem-hydrolyzing beta-lactamase KPC
- EC
- 3.5.2.6
- Experimental structures
- 73
- Predicted models
- 1
- Ligands
- 36
- Pockets
- 30 · 2 records with a druggable one
Structures
74 records of Q9F663 in the MolNFT archive: 73 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 3RXW | KPC-2 carbapenemase in complex with PSR3-226 | x-ray diffraction | A | — | — |
| 3RXW | Kpc-2 carbapenemase in complex with PSR3-226 | x-ray diffraction | A | — | — |
| 3RXX | KPC-2 carbapenemase in complex with 3-NPBA | x-ray diffraction | A | — | — |
| 3RXX | Kpc-2 carbapenemase in complex with 3-npba | x-ray diffraction | A | — | — |
| 4ZBE | Crystal structure of KPC-2 beta-lactamase complexed with avibactam | x-ray diffraction | A | — | — |
| 4ZBE | Crystal structure of kpc-2 beta-lactamase complexed with avibactam | x-ray diffraction | A | — | — |
| 5EEC | Crystal structure of KPC-2 beta-lactamase in complex with the S02030 boronic acid inhibitor | x-ray diffraction | A, B | ZXM, SO4 | 3 (best 0.71) |
| 5EEC | Crystal structure of kpc-2 beta-lactamase in complex with the S02030 boronic acid inhibitor | x-ray diffraction | A, B | — | — |
| 5UJ3 | Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed cefotaxime | x-ray diffraction | A | CE4 | — |
| 5UJ3 | Crystal structure of the kpc-2 beta-lactamase complexed with hydrolyzed cefotaxime | x-ray diffraction | A | CE4 | — |
| 5UJ4 | Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed faropenem | x-ray diffraction | A | SFR | — |
| 5UJ4 | Crystal structure of the kpc-2 beta-lactamase complexed with hydrolyzed faropenem | x-ray diffraction | A | SFR | — |
| 5UL8 | Apo KPC-2 beta-lactamase crystal structure at 1.15 Angstrom resolution | x-ray diffraction | A | SO4 | 1 (best 0.26) |
| 5UL8 | Apo kpc-2 beta-lactamase crystal structure at 1.15 ångström resolution | x-ray diffraction | A | SO4 | — |
| 6B1F | Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by soaking | x-ray diffraction | A, B | C8Y | 4 (best 0.51) |
| 6B1F | Crystal structure kpc-2 beta-lactamase complexed with wck 4234 by soaking | x-ray diffraction | A, B | C8Y | — |
| 6B1H | Crystal structure kpc-2 beta-lactamase complexed with wck 4234 by co- crystallization | x-ray diffraction | A, B | C8Y, SO4, CL | — |
| 6B1J | Crystal structure kpc-2 beta-lactamase complexed with wck 5107 by soaking | x-ray diffraction | A, B | — | — |
| 6B1W | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by co-crystallization | x-ray diffraction | A, B | SO4, CL, C8V | 4 (best 0.48) |
| 6B1W | Crystal structure kpc-2 beta-lactamase complexed with wck 5107 by co- crystallization | x-ray diffraction | A, B | SO4, CL | — |
| 6B1X | Crystal structure kpc-2 beta-lactamase complexed with wck 5153 by soaking | x-ray diffraction | A, B | — | — |
| 6B1Y | Crystal structure kpc-2 beta-lactamase complexed with wck 5153 by co- crystallization | x-ray diffraction | A, B | SO4, CL | — |
| 6D15 | Crystal structure of kpc-2 complexed with compound 1 | x-ray diffraction | A | TWB | — |
| 6D16 | Crystal structure of kpc-2 complexed with compound 2 | x-ray diffraction | A | FUJ | — |
| 6D17 | Crystal structure of KPC-2 complexed with compound 3 | x-ray diffraction | A | VKE | — |
| 6D17 | Crystal structure of kpc-2 complexed with compound 3 | x-ray diffraction | A | VKE | — |
| 6D18 | Crystal structure of KPC-2 complexed with compound 6 | x-ray diffraction | A | GTV | — |
| 6D18 | Crystal structure of kpc-2 complexed with compound 6 | x-ray diffraction | A | GTV | — |
| 6D19 | Crystal structure of kpc-2 complexed with compound 9 | x-ray diffraction | A | YKG | — |
| 6M7I | Crystal structure of kpc-2 with compound 3 | x-ray diffraction | A | J84 | — |
| 6MEY | Crystal structure of KPC-2 with compound 9 | x-ray diffraction | A | O5E | — |
| 6MEY | Crystal structure of kpc-2 with compound 9 | x-ray diffraction | A | O5E | — |
| 6MLL | Crystal structure of kpc-2 with compound 7 | x-ray diffraction | A | N1G | — |
| 6MNP | Crystal structure of KPC-2 with compound 6 | x-ray diffraction | A | 1CE | — |
| 6MNP | Crystal structure of kpc-2 with compound 6 | x-ray diffraction | A | 1CE | — |
| 6QW9 | Crystal structure of KPC-2 complexed with relebactam (16 hour soak) | x-ray diffraction | A | SO4, MK7, JJT | 1 (best 0.32) |
| 6QW9 | Crystal structure of kpc-2 complexed with relebactam (16 hour soak) | x-ray diffraction | A | SO4, MK7, JJT | — |
| 6TD0 | Crystal structure of vaborbactam bound to KPC-2 | x-ray diffraction | A | 4D6, SO4 | 1 (best 0.30) |
| 6TD0 | Crystal structure of vaborbactam bound to kpc-2 | x-ray diffraction | A | 4D6, SO4 | — |
| 6TD1 | Crystal structure of VNRX-5133 (taniborbactam) bound to KPC-2 | x-ray diffraction | A | KJK, SO4 | 1 (best 0.29) |
| 6TD1 | Crystal structure of vnrx-5133 (taniborbactam) bound to kpc-2 | x-ray diffraction | A | KJK, SO4 | — |
| 6V1J | Structure of kpc-2 bound to QPX7728 at 1.30 a | x-ray diffraction | A | RM9, QNA, SO4 | — |
| 6V7I | Structure of KPC-2 bound to Vaborbactam at 1.25 A | x-ray diffraction | A | 4D6, SO4 | — |
| 6V7I | Structure of kpc-2 bound to vaborbactam at 1.25 a | x-ray diffraction | A | 4D6, SO4 | — |
| 6XD5 | Apo KPC-2 N170A mutant at 1.20 A | x-ray diffraction | A | SO4 | 1 (best 0.28) |
| 6XD5 | Apo kpc-2 N170A mutant at 1.20 a | x-ray diffraction | A | SO4 | — |
| 6XD7 | KPC-2 N170A mutant bound to hydrolyzed ampicillin at 1.65 A | x-ray diffraction | A | ZZ7 | — |
| 6XD7 | Kpc-2 N170A mutant bound to hydrolyzed ampicillin at 1.65 a | x-ray diffraction | A | ZZ7 | — |
| 6XJ8 | KPC-2 N170A mutant bound to hydrolyzed imipenem at 2.05 A | x-ray diffraction | A | 8YF | 1 (best 0.28) |
| 6XJ8 | Kpc-2 N170A mutant bound to hydrolyzed imipenem at 2.05 a | x-ray diffraction | A | 8YF | — |
| 6Z21 | Crystal structure of deacylation mutant kpc-2 (E166Q) | x-ray diffraction | A | SO4, CL | — |
| 6Z23 | Acylenzyme complex of cefotaxime bound to deacylation mutant kpc-2 (E166Q) | x-ray diffraction | A | SO4, CEF | — |
| 6Z24 | Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-2 (E166Q) | x-ray diffraction | A | CAZ, SO4 | 1 (best 0.41) |
| 6Z24 | Acylenzyme complex of ceftazidime bound to deacylation mutant kpc-2 (E166Q) | x-ray diffraction | A | CAZ, SO4 | — |
| 7A61 | Crystal structure of KPC-2 with hydrolyzed faropenem (ring-open form) | x-ray diffraction | A | R0B, SO4 | 1 (best 0.29) |
| 7A61 | Crystal structure of kpc-2 with hydrolyzed faropenem (ring-open form) | x-ray diffraction | A | R0B, SO4 | — |
| 7LLB | Crystal structure of kpc-2 S70G/T215P mutant with hydrolyzed meropenem | x-ray diffraction | A, B | — | — |
| 7LLH | KPC-2 F72Y mutant with acylated imipenem | x-ray diffraction | A, B | IM2 | 4 (best 0.39) |
| 7LLH | Kpc-2 F72Y mutant with acylated imipenem | x-ray diffraction | A, B | IM2 | — |
| 7LNL | Crystal structure of kpc-2 S70G/T215P mutant with hydrolyzed imipenem | x-ray diffraction | A, B | 8YF | — |
14 records more on the page itself.
Ligands
- SO4 · Sulfate ion · in 27 records
- 4D6 · Vaborbactam · in 6 records
- CL · Chloride ion · in 5 records
- 8YF · (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole-5-carboxylic acid · in 4 records
- C8Y · (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile · in 3 records
- PO4 · Phosphate ion · in 3 records
- 1CE · 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one · in 2 records
- CAZ · Acylated ceftazidime · in 2 records
- CE4 · (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid · in 2 records
- GTV · [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl) methyl]phosphonic acid · in 2 records
- IM2 · (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid · in 2 records
- JJT · (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl) piperidine-1-carboxylic acid · in 2 records
- KJK · (3~{R})-3-[2-[4-(2-azanylethylamino) cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid · in 2 records
- MK7 · (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy) amino]piperidine-2-carboxamide · in 2 records
- O5E · (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl) acetamide · in 2 records
- R0B · (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid · in 2 records
- SFR · (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid · in 2 records
- VKE · [(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl) methyl]phosphonic acid · in 2 records
- ZZ7 · (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid · in 2 records
- 7TC · (2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid · in 1 record
- AIX · (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid · in 1 record
- C8V · (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide · in 1 record
- CEF · CEFOTAXIME, C3' cleaved, open, bound form · in 1 record
- FUJ · [(7-methoxy-2-oxo-2H-1-benzopyran-4-yl) methyl]phosphonic acid · in 1 record
- J84 · 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine · in 1 record
- M2I · [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone · in 1 record
- N1G · 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide · in 1 record
- NXL · (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide · in 1 record
- O2F · (2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid · in 1 record
- OC0 · [(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron · in 1 record
Experiment against prediction
- 6Z21 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.23 Å
- 6QW9 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.23 Å
- 6QW9 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.23 Å
- 6TD0 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.25 Å
- 6TD0 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.25 Å
- 6Z23 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.25 Å
- 5UL8 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.27 Å
- 5UL8 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.27 Å
- 6V1J chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.28 Å
- 6XD5 chain A against the predicted model Q9F663: TM-score 1.00, RMSD 0.28 Å
Elsewhere
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