FMO DATABASE

FMODB ID: Y92G2

Calculation Name: 2K57-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2K57

Chain ID: A

ChEMBL ID:

UniProt ID: Q48JU9

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	55
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-290218.401799
FMO2-HF: Nuclear repulsion	268066.232006
FMO2-HF: Total energy	-22152.169794
FMO2-MP2: Total energy	-22217.082327

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.
-89.531	-84.809	0.705	-2.226	-3.201	-0.02

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 : 0.838 / q_NPA : 0.911

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	SER	0	-0.025	-0.040	2.694	-3.503	0.915	0.707	-2.161	-2.964	-0.020
4	A	4	PRO	0	0.007	0.027	4.610	0.140	0.183	-0.001	-0.018	-0.024	0.000
19	A	19	ASP	-1	-0.825	-0.910	4.490	-51.944	-51.683	-0.001	-0.047	-0.213	0.000
5	A	5	THR	0	0.035	0.003	7.991	0.520	0.520	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.048	-0.031	9.813	0.594	0.594	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.008	-0.005	12.689	0.160	0.160	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.032	-0.023	15.886	0.528	0.528	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.013	-0.014	19.459	-0.149	-0.149	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.044	-0.029	22.094	0.662	0.662	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.822	-0.934	25.338	-12.049	-12.049	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.034	-0.015	24.152	0.348	0.348	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.926	0.987	22.354	13.483	13.483	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.864	-0.915	18.933	-15.410	-15.410	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.097	-0.052	16.466	0.378	0.378	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.032	0.020	13.884	-1.040	-1.040	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.011	-0.012	10.412	0.766	0.766	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.000	8.222	0.167	0.167	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.013	0.026	4.819	2.892	2.892	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.023	-0.012	6.722	-1.300	-1.300	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.851	0.921	9.443	21.655	21.655	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.005	-0.007	10.682	1.812	1.812	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.868	-0.933	14.307	-18.564	-18.564	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.950	-0.968	16.421	-14.283	-14.283	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.945	-0.969	19.135	-14.018	-14.018	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.068	-0.049	19.645	0.900	0.900	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.027	0.002	20.670	0.527	0.527	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.028	-0.030	18.146	0.428	0.428	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.041	0.024	13.980	-0.898	-0.898	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.870	-0.947	12.249	-20.370	-20.370	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.036	0.004	10.293	-2.086	-2.086	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.832	0.912	6.815	41.875	41.875	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.036	0.008	10.941	-0.628	-0.628	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.033	0.011	12.387	-1.133	-1.133	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.837	-0.902	14.235	-17.882	-17.882	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.020	-0.009	11.909	0.492	0.492	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.814	0.898	12.790	16.528	16.528	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.005	0.006	11.837	-2.295	-2.295	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.038	-0.017	13.897	1.876	1.876	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.934	0.964	14.966	15.692	15.692	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.008	0.014	17.395	1.015	1.015	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.032	0.015	19.277	-0.846	-0.846	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.899	0.944	20.188	13.315	13.315	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.838	-0.903	21.163	-12.473	-12.473	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.068	-0.044	22.136	0.421	0.421	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.019	-0.003	16.992	0.036	0.036	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.892	0.961	20.380	13.178	13.178	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.024	-0.029	18.314	0.470	0.470	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.018	-0.002	12.121	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.935	0.981	13.340	16.391	16.391	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.828	-0.892	8.403	-31.477	-31.477	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.093	-0.053	10.755	1.815	1.815	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.084	-0.058	7.752	0.162	0.162	0.000	0.000	0.000	0.000
55	A	55	GLU	-2	-1.805	-1.882	11.966	-36.164	-36.164	0.000	0.000	0.000	0.000

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