FMO DATABASE

FMODB ID: K88K3

Calculation Name: 4A54-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A54

Chain ID: A

ChEMBL ID:

UniProt ID: O13828

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	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-550725.447321
FMO2-HF: Nuclear repulsion	513078.931137
FMO2-HF: Total energy	-37646.516184
FMO2-MP2: Total energy	-37754.232575

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.
24.441	26.42	-0.017	-0.88	-1.082	-0.001

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 : 0.853 / q_NPA : 0.905

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

Sort

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	1	MET	0	-0.017	0.003	3.865	-0.449	1.530	-0.017	-0.880	-1.082	-0.001
4	A	2	SER	0	0.026	0.019	6.546	1.663	1.663	0.000	0.000	0.000	0.000
5	A	3	VAL	0	0.019	-0.006	10.324	-0.096	-0.096	0.000	0.000	0.000	0.000
6	A	4	ALA	0	0.022	0.010	13.317	0.719	0.719	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.838	-0.915	9.572	-27.684	-27.684	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.053	-0.027	8.541	0.262	0.262	0.000	0.000	0.000	0.000
9	A	7	TYR	0	0.015	-0.002	13.868	1.318	1.318	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.010	0.006	17.189	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	9	SER	0	-0.044	-0.010	15.004	0.550	0.550	0.000	0.000	0.000	0.000
12	A	10	ASN	0	-0.021	-0.021	17.454	0.802	0.802	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.020	0.011	16.606	-0.631	-0.631	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.819	-0.908	19.592	-11.928	-11.928	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.022	0.012	20.356	-0.841	-0.841	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.055	-0.019	22.552	0.622	0.622	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.021	0.018	23.972	-0.501	-0.501	0.000	0.000	0.000	0.000
18	A	16	ASN	0	-0.067	-0.058	26.633	0.448	0.448	0.000	0.000	0.000	0.000
19	A	17	ASN	0	0.047	0.024	28.148	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.885	-0.933	28.957	-10.356	-10.356	0.000	0.000	0.000	0.000
21	A	19	SER	0	-0.049	-0.011	30.004	0.194	0.194	0.000	0.000	0.000	0.000
22	A	20	LYS	1	0.932	0.960	26.582	11.087	11.087	0.000	0.000	0.000	0.000
23	A	21	ALA	0	-0.015	-0.003	26.233	0.470	0.470	0.000	0.000	0.000	0.000
24	A	22	ARG	1	0.873	0.921	23.987	11.697	11.697	0.000	0.000	0.000	0.000
25	A	23	GLY	0	-0.019	-0.010	23.249	0.696	0.696	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.011	0.014	21.369	-0.690	-0.690	0.000	0.000	0.000	0.000
27	A	25	ILE	0	0.018	0.017	16.911	0.668	0.668	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.065	-0.044	20.780	0.158	0.158	0.000	0.000	0.000	0.000
29	A	27	ASN	0	-0.010	-0.007	21.127	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	28	PHE	0	0.042	0.008	17.937	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.804	-0.882	20.332	-12.978	-12.978	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.001	-0.023	18.240	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.025	0.004	20.466	-0.169	-0.169	0.000	0.000	0.000	0.000
34	A	32	ASN	0	-0.069	-0.039	23.761	0.483	0.483	0.000	0.000	0.000	0.000
35	A	33	SER	0	-0.016	0.008	21.742	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.003	0.017	22.790	0.102	0.102	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.020	0.009	19.428	-0.476	-0.476	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.007	-0.001	22.986	0.565	0.565	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.002	-0.001	21.777	-0.609	-0.609	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.939	0.970	25.016	11.133	11.133	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.014	-0.017	25.985	-0.408	-0.408	0.000	0.000	0.000	0.000
42	A	40	ALA	0	0.003	-0.012	28.201	0.245	0.245	0.000	0.000	0.000	0.000
43	A	41	ASN	0	-0.030	-0.011	29.706	0.177	0.177	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.878	-0.940	32.597	-9.036	-9.036	0.000	0.000	0.000	0.000
45	A	43	SER	0	-0.017	0.012	31.998	0.189	0.189	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.030	-0.027	29.760	-0.557	-0.557	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.962	0.975	28.596	10.779	10.779	0.000	0.000	0.000	0.000
48	A	46	SER	0	0.012	0.021	27.569	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	47	ILE	0	-0.022	-0.012	25.462	0.427	0.427	0.000	0.000	0.000	0.000
50	A	48	VAL	0	0.028	0.026	25.540	-0.432	-0.432	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.015	-0.031	20.234	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.975	0.991	22.764	10.948	10.948	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.888	-0.952	24.799	-11.815	-11.815	0.000	0.000	0.000	0.000
54	A	52	ILE	0	0.006	-0.002	20.440	0.264	0.264	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.898	0.964	23.322	12.387	12.387	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.860	-0.939	19.750	-15.494	-15.494	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.016	-0.016	16.476	0.522	0.522	0.000	0.000	0.000	0.000
58	A	56	ARG	1	0.836	0.910	16.651	14.095	14.095	0.000	0.000	0.000	0.000
59	A	57	ILE	0	0.031	0.018	12.272	0.575	0.575	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.046	-0.011	16.664	0.519	0.519	0.000	0.000	0.000	0.000
61	A	59	PRO	0	0.023	0.015	18.644	-0.690	-0.690	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.983	0.982	18.884	14.957	14.957	0.000	0.000	0.000	0.000
63	A	61	ASN	0	-0.035	-0.029	20.918	0.466	0.466	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.801	-0.905	24.318	-10.884	-10.884	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.035	0.005	23.496	0.018	0.018	0.000	0.000	0.000	0.000
66	A	64	MET	0	-0.029	-0.016	26.205	0.134	0.134	0.000	0.000	0.000	0.000
67	A	65	PRO	0	-0.011	-0.001	29.895	0.199	0.199	0.000	0.000	0.000	0.000
68	A	66	LYS	1	0.957	0.969	29.190	9.954	9.954	0.000	0.000	0.000	0.000
69	A	67	ASN	0	-0.036	-0.022	29.945	0.618	0.618	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.023	0.019	29.473	-0.373	-0.373	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.033	-0.025	29.938	0.184	0.184	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.979	0.979	25.730	11.524	11.524	0.000	0.000	0.000	0.000
73	A	71	SER	0	0.005	0.011	27.196	-0.208	-0.208	0.000	0.000	0.000	0.000
74	A	72	PRO	0	-0.004	-0.002	27.754	-0.298	-0.298	0.000	0.000	0.000	0.000
75	A	73	SER	0	-0.007	-0.019	28.711	-0.127	-0.127	0.000	0.000	0.000	0.000
76	A	74	THR	0	0.008	-0.001	29.724	0.036	0.036	0.000	0.000	0.000	0.000
77	A	75	ASN	0	-0.017	0.002	31.440	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.022	0.029	33.949	0.127	0.127	0.000	0.000	0.000	0.000
79	A	77	THR	0	0.011	-0.002	35.832	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.967	0.993	36.487	8.592	8.592	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.001	-0.012	39.066	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	80	LYS	1	0.955	0.979	39.588	7.718	7.718	0.000	0.000	0.000	0.000
83	A	81	SER	0	0.039	0.023	42.748	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.017	0.001	45.323	0.018	0.018	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.905	-0.937	47.224	-6.052	-6.052	0.000	0.000	0.000	0.000
86	A	84	THR	0	-0.067	-0.046	46.119	0.038	0.038	0.000	0.000	0.000	0.000
87	A	85	TYR	0	0.016	0.020	46.215	-0.174	-0.174	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.002	-0.011	42.107	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	87	SER	0	-0.018	-0.008	43.483	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.933	0.960	40.968	7.466	7.466	0.000	0.000	0.000	0.000
91	A	89	ASN	0	-0.043	-0.033	39.769	-0.199	-0.199	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.936	0.962	39.335	8.091	8.091	0.000	0.000	0.000	0.000
93	A	91	TRP	0	0.012	0.037	40.698	0.144	0.144	0.000	0.000	0.000	0.000
94	A	92	SER	0	-0.042	-0.032	41.906	-0.223	-0.223	0.000	0.000	0.000	0.000
95	A	93	MET	0	-0.059	-0.030	43.268	0.114	0.114	0.000	0.000	0.000	0.000
96	A	94	ASP	-2	-1.749	-1.857	41.089	-14.788	-14.788	0.000	0.000	0.000	0.000

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