FMO DATABASE

FMODB ID: 15QRZ

Calculation Name: 2KT2-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2KT2

Chain ID: A

ChEMBL ID:

UniProt ID: P00392

Base Structure: SolutionNMR

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-345348.590358
FMO2-HF: Nuclear repulsion	320524.073596
FMO2-HF: Total energy	-24824.516762
FMO2-MP2: Total energy	-24894.692435

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-76.425	-78.618	19.825	-9.593	-8.039	-0.116

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.751 / q_NPA : 0.869

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	HIS	1	0.843	0.902	3.105	63.451	64.665	0.037	-0.014	-1.237	0.000
44	A	44	ILE	0	-0.003	-0.014	3.983	2.997	3.139	-0.001	-0.012	-0.129	0.000
50	A	50	PRO	0	0.008	-0.008	3.938	0.536	0.907	0.022	-0.068	-0.325	0.000
68	A	68	ASP	-1	-0.841	-0.891	1.826	-138.211	-142.260	19.768	-9.478	-6.241	-0.116
69	A	69	ALA	-1	-0.848	-0.907	4.550	-36.980	-36.851	-0.001	-0.021	-0.107	0.000
4	A	4	LEU	0	0.007	0.013	5.792	1.576	1.576	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.958	9.370	20.453	20.453	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.023	0.012	11.792	0.934	0.934	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.039	-0.068	15.452	-0.212	-0.212	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.010	0.024	18.453	0.114	0.114	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.004	0.005	18.398	0.651	0.651	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.017	0.008	21.472	-0.120	-0.120	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.019	-0.027	19.848	-0.669	-0.669	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.845	-0.920	20.519	-12.818	-12.818	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.042	0.021	21.363	-0.450	-0.450	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.040	-0.015	21.213	0.190	0.190	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.003	-0.008	17.475	-0.520	-0.520	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.009	0.001	18.296	-0.740	-0.740	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.056	0.049	20.620	-0.296	-0.296	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.013	0.002	15.153	-0.287	-0.287	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.839	0.901	15.979	16.022	16.022	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.805	-0.884	16.855	-13.368	-13.368	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.019	0.005	17.253	0.218	0.218	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.061	-0.037	10.974	-0.491	-0.491	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.848	-0.925	14.138	-17.300	-17.300	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.800	0.894	16.410	13.560	13.560	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.021	0.005	12.375	0.494	0.494	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.007	-0.002	14.105	-0.851	-0.851	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.018	0.019	11.370	0.207	0.207	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.056	-0.024	10.084	-2.213	-2.213	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.011	-0.007	10.070	2.073	2.073	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.025	-0.029	11.068	0.847	0.847	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.025	0.029	10.981	-2.711	-2.711	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	0.008	10.373	2.232	2.232	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.016	-0.006	11.828	-2.216	-2.216	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.038	-0.015	11.937	1.069	1.069	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.065	0.015	14.074	-0.127	-0.127	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.012	-0.012	16.910	0.161	0.161	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.939	0.974	10.808	25.036	25.036	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.031	0.035	13.881	-0.802	-0.802	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.019	-0.017	9.667	-0.707	-0.707	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.010	0.000	10.083	2.049	2.049	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.011	0.008	6.060	-3.997	-3.997	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.000	-0.003	6.925	3.755	3.755	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.035	0.020	6.545	-4.533	-4.533	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.042	0.028	6.707	-1.930	-1.930	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.029	-0.041	6.514	-0.582	-0.582	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.034	0.024	7.424	1.923	1.923	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.022	0.003	7.595	1.599	1.599	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.037	0.020	6.568	-1.709	-1.709	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.846	-0.916	6.887	-21.402	-21.402	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.063	0.033	10.000	1.188	1.188	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.008	0.004	7.760	0.956	0.956	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.067	-0.053	9.788	0.516	0.516	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.009	-0.012	12.426	1.113	1.113	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.014	0.012	14.610	1.016	1.016	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.009	-0.015	14.769	0.772	0.772	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.055	-0.038	16.736	0.658	0.658	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.004	0.009	18.642	0.731	0.731	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.051	-0.022	18.826	0.607	0.607	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.005	0.014	22.000	0.427	0.427	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.049	-0.036	19.835	0.232	0.232	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.936	0.949	16.104	17.636	17.636	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.020	0.059	13.238	-0.444	-0.444	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.044	-0.036	12.376	0.902	0.902	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.046	0.026	5.329	-0.619	-0.619	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.002	-0.008	7.272	1.979	1.979	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)