FMO DATABASE

FMODB ID: 4KL6N

Calculation Name: 4QTJ-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4QTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1529904.564171
FMO2-HF: Nuclear repulsion	1468881.019805
FMO2-HF: Total energy	-61023.544367
FMO2-MP2: Total energy	-61203.816627

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:5:MET)

Summations of interaction energy for fragment #1(A:5: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.
3.979	7.52	5.641	-3.76	-5.42	-0.025

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / 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	7	VAL	0	0.018	0.001	3.043	-14.307	-11.658	0.047	-1.466	-1.229	-0.009
33	A	37	ARG	1	0.822	0.873	2.070	46.521	45.130	5.046	-1.035	-2.619	-0.002
39	A	43	GLU	-1	-0.764	-0.860	2.832	-60.734	-58.451	0.548	-1.259	-1.572	-0.014
4	A	8	PRO	0	-0.019	-0.016	5.432	3.052	3.052	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.025	-0.011	9.291	-0.386	-0.386	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.026	-0.049	11.231	1.033	1.033	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.022	-0.013	13.357	-1.408	-1.408	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.031	0.020	15.060	0.835	0.835	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.029	-0.036	18.756	-0.335	-0.335	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.010	-0.002	19.410	0.292	0.292	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.025	0.038	22.796	0.026	0.026	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.012	-0.013	26.589	0.038	0.038	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.048	0.005	26.298	-0.283	-0.283	0.000	0.000	0.000	0.000
14	A	18	ARG	1	0.997	1.008	26.344	10.114	10.114	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.695	-0.812	23.362	-12.650	-12.650	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.030	0.005	21.622	-0.646	-0.646	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.003	-0.013	21.498	-0.606	-0.606	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.003	0.020	22.622	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.033	0.013	16.366	-0.444	-0.444	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.019	-0.016	18.123	-0.676	-0.676	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.001	-0.014	19.887	0.131	0.131	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.082	0.039	17.290	0.404	0.404	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.040	-0.017	14.325	-0.665	-0.665	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.058	-0.026	16.707	-0.356	-0.356	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.849	-0.910	19.690	-13.703	-13.703	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.847	0.921	15.842	17.200	17.200	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.023	-0.002	15.424	-0.671	-0.671	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.036	-0.017	12.804	-0.553	-0.553	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.872	-0.930	7.080	-34.035	-34.035	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.029	0.006	10.534	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.033	-0.020	7.881	-2.353	-2.353	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.028	0.002	6.659	2.009	2.009	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.872	0.928	7.249	18.529	18.529	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.004	0.008	6.388	-2.496	-2.496	0.000	0.000	0.000	0.000
36	A	40	HIS	0	-0.013	-0.013	4.990	1.132	1.132	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.846	-0.936	7.868	-20.186	-20.186	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.972	0.974	7.788	28.470	28.470	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.891	0.950	6.994	20.816	20.816	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.024	0.016	10.448	0.570	0.570	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.007	-0.001	7.190	0.853	0.853	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.026	0.002	5.585	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.070	-0.026	9.548	1.259	1.259	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.040	0.023	12.270	1.554	1.554	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.037	-0.057	14.928	0.044	0.044	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.036	0.015	16.598	-0.232	-0.232	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.035	-0.016	11.690	-0.464	-0.464	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.010	-0.013	13.454	1.532	1.532	0.000	0.000	0.000	0.000
50	A	54	PHE	0	-0.002	-0.005	8.546	-1.728	-1.728	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.034	0.014	13.144	2.070	2.070	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.010	-0.001	12.167	-1.559	-1.559	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.067	0.038	14.017	1.296	1.296	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.857	-0.907	15.391	-14.711	-14.711	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.009	-0.019	16.914	-0.745	-0.745	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.011	0.014	15.219	0.140	0.140	0.000	0.000	0.000	0.000
57	A	61	SER	0	0.006	-0.004	11.388	-0.815	-0.815	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.002	0.013	12.271	-0.548	-0.548	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.085	-0.039	10.154	0.827	0.827	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.989	0.990	14.569	14.300	14.300	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.948	0.971	16.989	13.311	13.311	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.084	0.050	9.316	-0.424	-0.424	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.041	-0.030	13.512	0.694	0.694	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.758	-0.849	12.774	-19.005	-19.005	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.003	-0.003	14.251	-0.735	-0.735	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.019	0.027	16.457	0.461	0.461	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.018	-0.001	19.173	0.333	0.333	0.000	0.000	0.000	0.000
68	A	72	TRP	0	0.007	-0.035	18.420	0.287	0.287	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.028	0.016	24.021	0.281	0.281	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.014	-0.019	26.650	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.028	0.033	26.685	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.872	0.927	28.288	10.025	10.025	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.076	0.045	29.129	-0.429	-0.429	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.009	0.003	28.652	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.015	0.004	30.065	-0.316	-0.316	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.937	0.972	29.136	10.031	10.031	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.036	-0.009	23.484	-0.336	-0.336	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.008	0.008	24.851	0.472	0.472	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.003	-0.012	24.484	-0.685	-0.685	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.028	-0.028	23.087	0.466	0.466	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.032	0.024	24.496	-0.405	-0.405	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.851	-0.931	21.111	-14.536	-14.536	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.069	-0.033	24.146	0.581	0.581	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.899	-0.941	25.162	-11.338	-11.338	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.867	0.936	24.259	11.903	11.903	0.000	0.000	0.000	0.000
86	A	90	LYS	0	0.079	0.040	26.758	-1.160	-1.160	0.000	0.000	0.000	0.000
87	A	203	GLY	0	0.009	0.008	24.229	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	204	LEU	0	-0.064	-0.038	17.467	0.063	0.063	0.000	0.000	0.000	0.000
89	A	205	VAL	0	-0.014	-0.012	22.095	0.503	0.503	0.000	0.000	0.000	0.000
90	A	206	LYS	1	0.868	0.961	18.527	14.573	14.573	0.000	0.000	0.000	0.000
91	A	207	LYS	1	0.828	0.919	20.836	13.077	13.077	0.000	0.000	0.000	0.000
92	A	208	THR	0	-0.057	-0.019	19.649	-0.796	-0.796	0.000	0.000	0.000	0.000
93	A	209	ILE	0	0.073	0.034	21.270	0.766	0.766	0.000	0.000	0.000	0.000
94	A	210	THR	0	-0.054	-0.043	21.178	-0.963	-0.963	0.000	0.000	0.000	0.000
95	A	211	LEU	0	0.053	0.060	22.634	0.567	0.567	0.000	0.000	0.000	0.000
96	A	212	THR	0	-0.023	-0.029	23.433	-0.575	-0.575	0.000	0.000	0.000	0.000
97	A	213	THR	0	0.067	0.040	24.663	0.313	0.313	0.000	0.000	0.000	0.000
98	A	214	THR	0	-0.060	-0.033	26.327	-0.228	-0.228	0.000	0.000	0.000	0.000
99	A	215	THR	0	0.054	0.003	24.218	0.003	0.003	0.000	0.000	0.000	0.000
100	A	216	LYS	1	0.966	0.986	26.452	9.048	9.048	0.000	0.000	0.000	0.000
101	A	217	GLU	-1	-0.806	-0.896	29.302	-10.123	-10.123	0.000	0.000	0.000	0.000
102	A	218	LEU	0	-0.062	-0.029	23.422	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	219	HIS	0	-0.029	-0.011	27.003	-0.287	-0.287	0.000	0.000	0.000	0.000
104	A	220	MET	0	-0.029	0.000	22.120	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	221	GLU	-1	-0.937	-0.963	26.825	-10.852	-10.852	0.000	0.000	0.000	0.000
106	A	222	GLY	0	-0.017	-0.004	28.294	-0.219	-0.219	0.000	0.000	0.000	0.000
107	A	223	LYS	1	0.842	0.909	26.304	11.436	11.436	0.000	0.000	0.000	0.000
108	A	224	ALA	0	0.017	0.000	28.939	-0.311	-0.311	0.000	0.000	0.000	0.000
109	A	225	GLU	-1	-0.855	-0.913	24.693	-11.766	-11.766	0.000	0.000	0.000	0.000
110	A	226	LYS	1	0.942	0.975	24.390	11.098	11.098	0.000	0.000	0.000	0.000
111	A	227	GLN	0	-0.015	-0.017	20.675	-1.025	-1.025	0.000	0.000	0.000	0.000
112	A	228	THR	0	-0.032	-0.017	20.745	0.536	0.536	0.000	0.000	0.000	0.000
113	A	229	ILE	0	0.030	0.020	18.659	-0.943	-0.943	0.000	0.000	0.000	0.000
114	A	230	HIS	1	0.806	0.890	16.810	16.206	16.206	0.000	0.000	0.000	0.000
115	A	231	LEU	0	0.048	0.029	17.077	-0.910	-0.910	0.000	0.000	0.000	0.000
116	A	232	ILE	0	-0.049	-0.033	15.302	1.193	1.193	0.000	0.000	0.000	0.000
117	A	233	SER	0	0.000	-0.006	16.361	-0.756	-0.756	0.000	0.000	0.000	0.000
118	A	234	TYR	0	-0.009	-0.035	14.406	0.409	0.409	0.000	0.000	0.000	0.000
119	A	235	TYR	0	0.044	0.022	18.247	-0.287	-0.287	0.000	0.000	0.000	0.000
120	A	236	SER	0	0.075	0.049	20.633	0.457	0.457	0.000	0.000	0.000	0.000
121	A	237	LYS	1	0.883	0.906	23.211	10.272	10.272	0.000	0.000	0.000	0.000
122	A	238	GLN	0	0.038	0.020	25.415	0.132	0.132	0.000	0.000	0.000	0.000
123	A	239	ASP	-1	-0.772	-0.833	20.838	-14.623	-14.623	0.000	0.000	0.000	0.000
124	A	240	ILE	0	-0.038	-0.011	23.289	-0.187	-0.187	0.000	0.000	0.000	0.000
125	A	241	ASP	-1	-0.847	-0.906	26.011	-10.240	-10.240	0.000	0.000	0.000	0.000
126	A	242	SER	0	-0.066	-0.053	26.226	0.139	0.139	0.000	0.000	0.000	0.000
127	A	243	GLY	0	0.010	0.007	27.038	0.045	0.045	0.000	0.000	0.000	0.000
128	A	244	LYS	1	0.835	0.922	19.546	15.029	15.029	0.000	0.000	0.000	0.000
129	A	245	LEU	0	-0.070	-0.036	18.979	-0.713	-0.713	0.000	0.000	0.000	0.000
130	A	246	GLN	0	0.052	0.031	21.788	0.867	0.867	0.000	0.000	0.000	0.000
131	A	247	ARG	1	0.777	0.872	21.864	10.946	10.946	0.000	0.000	0.000	0.000
132	A	248	PRO	0	0.005	0.038	20.407	0.265	0.265	0.000	0.000	0.000	0.000
133	A	249	SER	0	-0.080	-0.070	22.410	0.415	0.415	0.000	0.000	0.000	0.000
134	A	250	GLU	-1	-0.903	-0.947	25.982	-10.776	-10.776	0.000	0.000	0.000	0.000
135	A	251	SER	0	-0.014	-0.030	22.861	-0.614	-0.614	0.000	0.000	0.000	0.000
136	A	252	ASP	-1	-0.794	-0.882	18.699	-15.856	-15.856	0.000	0.000	0.000	0.000
137	A	253	LEU	0	-0.045	-0.023	18.249	0.182	0.182	0.000	0.000	0.000	0.000
138	A	254	LYS	1	0.940	0.986	22.303	10.806	10.806	0.000	0.000	0.000	0.000
139	A	255	HIS	0	-0.023	-0.020	25.495	0.580	0.580	0.000	0.000	0.000	0.000
140	A	256	VAL	0	-0.007	0.017	21.577	0.093	0.093	0.000	0.000	0.000	0.000
141	A	257	GLN	0	0.014	0.001	24.933	0.129	0.129	0.000	0.000	0.000	0.000
142	A	258	ILE	0	-0.075	-0.035	25.281	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	259	SER	0	0.043	0.027	26.824	0.665	0.665	0.000	0.000	0.000	0.000
144	A	260	PRO	0	0.000	-0.016	28.749	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	261	ALA	0	0.063	0.032	29.108	0.116	0.116	0.000	0.000	0.000	0.000
146	A	262	LEU	0	0.012	0.003	24.090	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	263	TRP	0	-0.017	-0.029	27.958	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	264	THR	0	-0.013	0.000	31.045	0.165	0.165	0.000	0.000	0.000	0.000
149	A	265	MET	0	0.017	0.026	26.808	-0.143	-0.143	0.000	0.000	0.000	0.000
150	A	266	VAL	0	-0.046	-0.033	28.058	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	267	GLN	0	-0.060	-0.039	30.159	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	268	GLU	-1	-0.912	-0.947	31.267	-9.726	-9.726	0.000	0.000	0.000	0.000
153	A	269	ASN	0	-0.121	-0.064	26.755	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	270	SER	-1	-0.959	-0.963	31.168	-9.299	-9.299	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)