FMO DATABASE

FMODB ID: 97L22

Calculation Name: 3TER-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TER

Chain ID: A

ChEMBL ID:

UniProt ID: G5EF60

Base Structure: X-ray

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-956876.436682
FMO2-HF: Nuclear repulsion	903315.570566
FMO2-HF: Total energy	-53560.866116
FMO2-MP2: Total energy	-53712.629728

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:258:VAL)

Summations of interaction energy for fragment #1(A:258:VAL)

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.
-142.479	-141.039	24.759	-14.705	-11.494	-0.164

Interaction energy analysis for fragmet #1(A:258:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.737 / q_NPA : 0.861

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	260	HIS	0	0.056	0.031	2.103	-4.206	-1.757	3.960	-2.648	-3.762	-0.019
5	A	262	GLU	-1	-0.834	-0.913	1.821	-139.529	-140.538	20.799	-12.057	-7.732	-0.145
4	A	261	THR	0	0.104	0.048	5.569	-1.686	-1.686	0.000	0.000	0.000	0.000
6	A	263	MET	0	0.016	0.011	5.580	7.152	7.152	0.000	0.000	0.000	0.000
7	A	264	GLU	-1	-0.912	-0.946	7.228	-23.550	-23.550	0.000	0.000	0.000	0.000
8	A	265	ASN	0	0.040	0.019	8.655	4.782	4.782	0.000	0.000	0.000	0.000
9	A	266	LEU	0	0.014	0.004	6.881	2.049	2.049	0.000	0.000	0.000	0.000
10	A	267	ARG	1	0.869	0.929	9.747	29.758	29.758	0.000	0.000	0.000	0.000
11	A	268	VAL	0	0.042	0.030	12.757	1.649	1.649	0.000	0.000	0.000	0.000
12	A	269	GLN	0	-0.088	-0.060	10.722	-0.387	-0.387	0.000	0.000	0.000	0.000
13	A	270	LEU	0	-0.030	-0.017	12.390	0.995	0.995	0.000	0.000	0.000	0.000
14	A	271	GLU	-1	-0.818	-0.882	15.383	-14.873	-14.873	0.000	0.000	0.000	0.000
15	A	272	GLU	-1	-0.802	-0.890	17.845	-12.946	-12.946	0.000	0.000	0.000	0.000
16	A	273	ALA	0	-0.046	-0.027	17.448	0.764	0.764	0.000	0.000	0.000	0.000
17	A	274	GLU	-1	-0.914	-0.963	18.669	-15.654	-15.654	0.000	0.000	0.000	0.000
18	A	275	ARG	1	0.773	0.864	21.441	14.870	14.870	0.000	0.000	0.000	0.000
19	A	276	ARG	1	0.665	0.798	21.158	15.050	15.050	0.000	0.000	0.000	0.000
20	A	277	LEU	0	-0.043	0.001	20.756	0.223	0.223	0.000	0.000	0.000	0.000
21	A	278	GLU	-1	-0.905	-0.953	23.726	-12.743	-12.743	0.000	0.000	0.000	0.000
22	A	279	ALA	0	-0.019	-0.007	26.776	0.483	0.483	0.000	0.000	0.000	0.000
23	A	280	ASN	0	-0.056	-0.024	27.884	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.029	-0.025	26.359	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	282	ASN	0	0.018	0.032	24.655	0.856	0.856	0.000	0.000	0.000	0.000
26	A	283	GLY	0	0.003	0.004	27.306	0.134	0.134	0.000	0.000	0.000	0.000
27	A	284	SER	0	-0.067	-0.032	27.052	-0.218	-0.218	0.000	0.000	0.000	0.000
28	A	285	GLN	0	0.059	0.035	23.539	-0.895	-0.895	0.000	0.000	0.000	0.000
29	A	286	ALA	0	0.026	0.043	21.568	0.238	0.238	0.000	0.000	0.000	0.000
30	A	287	PRO	0	0.002	-0.014	19.564	-0.538	-0.538	0.000	0.000	0.000	0.000
31	A	288	LEU	0	0.083	0.044	15.774	-0.587	-0.587	0.000	0.000	0.000	0.000
32	A	289	ALA	0	-0.015	-0.002	13.749	-1.317	-1.317	0.000	0.000	0.000	0.000
33	A	290	LEU	0	0.017	0.003	14.246	-0.940	-0.940	0.000	0.000	0.000	0.000
34	A	291	GLN	0	0.049	0.041	12.188	-1.922	-1.922	0.000	0.000	0.000	0.000
35	A	292	PRO	0	0.022	0.007	9.850	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	293	LEU	0	-0.084	-0.040	12.008	-0.730	-0.730	0.000	0.000	0.000	0.000
37	A	294	LEU	0	0.030	0.015	14.623	0.611	0.611	0.000	0.000	0.000	0.000
38	A	295	ARG	1	0.886	0.968	13.001	21.150	21.150	0.000	0.000	0.000	0.000
39	A	296	ARG	1	0.941	0.974	11.064	26.382	26.382	0.000	0.000	0.000	0.000
40	A	297	THR	0	-0.067	-0.046	14.264	0.911	0.911	0.000	0.000	0.000	0.000
41	A	298	CYS	0	-0.004	0.011	17.888	0.935	0.935	0.000	0.000	0.000	0.000
42	A	299	GLU	-1	-0.894	-0.959	13.442	-22.042	-22.042	0.000	0.000	0.000	0.000
43	A	300	ASN	0	-0.025	-0.021	16.070	0.299	0.299	0.000	0.000	0.000	0.000
44	A	301	GLU	-1	-0.799	-0.854	18.783	-11.936	-11.936	0.000	0.000	0.000	0.000
45	A	302	MET	0	0.038	0.013	21.115	0.915	0.915	0.000	0.000	0.000	0.000
46	A	303	ALA	0	-0.007	0.005	19.634	0.580	0.580	0.000	0.000	0.000	0.000
47	A	304	PHE	0	-0.042	-0.028	21.420	0.580	0.580	0.000	0.000	0.000	0.000
48	A	305	LEU	0	0.000	0.007	24.412	0.696	0.696	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.806	-0.901	24.243	-10.840	-10.840	0.000	0.000	0.000	0.000
50	A	307	LYS	1	0.920	0.969	24.759	12.216	12.216	0.000	0.000	0.000	0.000
51	A	308	GLN	0	0.002	-0.014	26.581	0.690	0.690	0.000	0.000	0.000	0.000
52	A	309	ARG	1	0.826	0.919	29.033	10.843	10.843	0.000	0.000	0.000	0.000
53	A	310	GLN	0	0.015	0.000	24.790	0.641	0.641	0.000	0.000	0.000	0.000
54	A	311	ASP	-1	-0.897	-0.955	29.665	-10.276	-10.276	0.000	0.000	0.000	0.000
55	A	312	CYS	0	-0.077	-0.035	32.092	0.440	0.440	0.000	0.000	0.000	0.000
56	A	313	PHE	0	0.016	0.004	32.820	0.319	0.319	0.000	0.000	0.000	0.000
57	A	314	LYS	1	0.895	0.940	28.929	10.638	10.638	0.000	0.000	0.000	0.000
58	A	315	GLU	-1	-0.830	-0.904	35.058	-7.919	-7.919	0.000	0.000	0.000	0.000
59	A	316	MET	0	-0.040	-0.017	37.738	0.203	0.203	0.000	0.000	0.000	0.000
60	A	317	LYS	1	0.926	0.975	36.819	8.257	8.257	0.000	0.000	0.000	0.000
61	A	318	GLU	-1	-0.816	-0.906	39.241	-7.491	-7.491	0.000	0.000	0.000	0.000
62	A	319	ALA	0	0.007	-0.004	41.129	0.216	0.216	0.000	0.000	0.000	0.000
63	A	320	ILE	0	-0.012	0.000	42.727	0.201	0.201	0.000	0.000	0.000	0.000
64	A	321	GLU	-1	-0.885	-0.946	41.714	-7.201	-7.201	0.000	0.000	0.000	0.000
65	A	322	MET	0	-0.106	-0.040	44.465	0.210	0.210	0.000	0.000	0.000	0.000
66	A	323	VAL	0	0.026	0.011	47.285	0.187	0.187	0.000	0.000	0.000	0.000
67	A	324	ASP	-1	-0.826	-0.909	47.372	-6.293	-6.293	0.000	0.000	0.000	0.000
68	A	325	ARG	1	0.888	0.956	48.740	6.441	6.441	0.000	0.000	0.000	0.000
69	A	326	LEU	0	-0.024	0.005	50.452	0.138	0.138	0.000	0.000	0.000	0.000
70	A	327	GLN	0	-0.005	0.001	52.715	0.149	0.149	0.000	0.000	0.000	0.000
71	A	328	LYS	1	0.792	0.860	50.378	6.108	6.108	0.000	0.000	0.000	0.000
72	A	329	LYS	1	0.935	0.975	55.305	5.675	5.675	0.000	0.000	0.000	0.000
73	A	330	GLN	0	0.014	0.007	57.132	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	331	GLY	0	0.025	0.016	59.973	0.055	0.055	0.000	0.000	0.000	0.000
75	A	332	SER	0	0.022	0.008	61.976	0.050	0.050	0.000	0.000	0.000	0.000
76	A	333	VAL	0	0.073	0.022	65.750	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	334	LEU	0	0.043	0.041	67.964	0.045	0.045	0.000	0.000	0.000	0.000
78	A	335	SER	0	-0.019	0.000	68.318	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	336	SER	0	-0.024	0.001	62.321	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	337	LEU	0	0.007	-0.002	61.961	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	338	LYS	1	0.825	0.880	64.542	4.908	4.908	0.000	0.000	0.000	0.000
82	A	339	LEU	0	0.036	0.011	65.391	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	340	ALA	0	0.006	0.010	61.264	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	341	THR	0	0.001	0.007	61.574	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	342	GLY	0	0.002	0.006	63.275	0.001	0.001	0.000	0.000	0.000	0.000
86	A	343	ALA	0	-0.027	-0.016	58.134	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	344	ALA	0	0.018	0.018	55.202	0.046	0.046	0.000	0.000	0.000	0.000
88	A	345	SER	0	-0.013	-0.033	56.558	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	346	THR	0	0.012	-0.022	52.803	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	347	SER	0	0.037	0.019	52.743	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	348	ASP	-1	-0.812	-0.875	52.910	-5.710	-5.710	0.000	0.000	0.000	0.000
92	A	349	GLN	0	-0.052	-0.018	50.939	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	350	VAL	0	0.011	0.016	47.930	-0.171	-0.171	0.000	0.000	0.000	0.000
94	A	351	ASP	-1	-0.901	-0.947	48.073	-6.416	-6.416	0.000	0.000	0.000	0.000
95	A	352	SER	0	-0.048	-0.035	48.729	-0.134	-0.134	0.000	0.000	0.000	0.000
96	A	353	LYS	1	0.836	0.911	41.280	7.418	7.418	0.000	0.000	0.000	0.000
97	A	354	ILE	0	0.029	0.007	44.173	-0.231	-0.231	0.000	0.000	0.000	0.000
98	A	355	PHE	0	-0.005	0.001	44.367	-0.175	-0.175	0.000	0.000	0.000	0.000
99	A	356	ALA	0	0.012	0.003	43.792	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	357	LEU	0	-0.025	-0.011	38.899	-0.231	-0.231	0.000	0.000	0.000	0.000
101	A	358	LYS	1	0.975	0.981	39.860	6.753	6.753	0.000	0.000	0.000	0.000
102	A	359	SER	0	0.029	0.016	40.807	-0.124	-0.124	0.000	0.000	0.000	0.000
103	A	360	ARG	1	0.852	0.942	35.152	8.569	8.569	0.000	0.000	0.000	0.000
104	A	361	MET	0	0.051	0.006	33.084	-0.249	-0.249	0.000	0.000	0.000	0.000
105	A	362	GLU	-1	-0.940	-0.964	36.313	-8.306	-8.306	0.000	0.000	0.000	0.000
106	A	363	LYS	1	0.897	0.935	36.372	8.037	8.037	0.000	0.000	0.000	0.000
107	A	364	ILE	0	-0.013	0.004	31.326	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	365	HIS	0	0.084	0.028	32.633	-0.503	-0.503	0.000	0.000	0.000	0.000
109	A	366	THR	0	-0.039	0.002	34.115	-0.107	-0.107	0.000	0.000	0.000	0.000
110	A	367	LEU	0	0.054	0.032	29.951	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	368	THR	0	-0.007	-0.002	28.304	-0.169	-0.169	0.000	0.000	0.000	0.000
112	A	369	ARG	1	0.911	0.951	29.119	8.681	8.681	0.000	0.000	0.000	0.000
113	A	370	GLU	-1	-0.850	-0.929	30.974	-9.287	-9.287	0.000	0.000	0.000	0.000
114	A	371	THR	0	-0.066	-0.044	25.592	-0.210	-0.210	0.000	0.000	0.000	0.000
115	A	372	GLN	0	-0.013	-0.014	26.381	-0.444	-0.444	0.000	0.000	0.000	0.000
116	A	373	GLU	-1	-0.941	-0.957	27.308	-9.742	-9.742	0.000	0.000	0.000	0.000
117	A	374	ARG	1	0.840	0.889	25.691	11.643	11.643	0.000	0.000	0.000	0.000
118	A	375	TRP	0	-0.004	-0.029	20.722	-0.492	-0.492	0.000	0.000	0.000	0.000
119	A	376	LEU	0	0.037	0.027	24.385	-0.314	-0.314	0.000	0.000	0.000	0.000
120	A	377	GLN	0	-0.019	0.000	26.349	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	378	ILE	0	-0.005	-0.003	22.565	0.019	0.019	0.000	0.000	0.000	0.000
122	A	379	GLU	-1	-0.774	-0.892	21.590	-14.509	-14.509	0.000	0.000	0.000	0.000
123	A	380	SER	0	-0.093	-0.052	23.642	0.083	0.083	0.000	0.000	0.000	0.000
124	A	381	LEU	0	-0.027	-0.031	26.489	0.313	0.313	0.000	0.000	0.000	0.000
125	A	382	CYS	0	-0.056	-0.034	21.196	-0.177	-0.177	0.000	0.000	0.000	0.000
126	A	383	GLY	0	0.068	0.042	22.471	-0.312	-0.312	0.000	0.000	0.000	0.000
127	A	384	PHE	0	-0.035	-0.035	18.149	-0.481	-0.481	0.000	0.000	0.000	0.000
128	A	385	PRO	0	0.015	0.013	17.872	0.302	0.302	0.000	0.000	0.000	0.000
129	A	386	LEU	0	-0.108	-0.073	17.016	-1.229	-1.229	0.000	0.000	0.000	0.000
130	A	387	LEU	-1	-0.887	-0.920	17.880	-17.123	-17.123	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:258:VAL)