FMO DATABASE

FMODB ID: 3Z7QL

Calculation Name: 3M7F-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3M7F

Chain ID: B

ChEMBL ID:

UniProt ID: Q60760

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1416494.53811
FMO2-HF: Nuclear repulsion	1356782.003765
FMO2-HF: Total energy	-59712.534345
FMO2-MP2: Total energy	-59889.823483

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:112:GLU)

Summations of interaction energy for fragment #1(A:112:GLU)

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.
-0.668	1.373	0.212	-1.128	-1.125	-0.006

Interaction energy analysis for fragmet #1(A:112:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.079 / q_NPA : -0.050

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	114	HIS	0	-0.058	-0.041	2.954	-4.939	-2.898	0.212	-1.128	-1.125	-0.006
4	A	115	ASN	0	0.049	0.016	4.826	1.850	1.850	0.000	0.000	0.000	0.000
5	A	116	ASP	-1	-0.835	-0.906	6.434	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	117	ASP	-1	-0.899	-0.929	9.764	1.944	1.944	0.000	0.000	0.000	0.000
7	A	118	THR	0	-0.146	-0.084	7.946	-0.623	-0.623	0.000	0.000	0.000	0.000
8	A	119	ARG	1	0.876	0.927	10.922	0.199	0.199	0.000	0.000	0.000	0.000
9	A	120	VAL	0	0.016	-0.003	13.784	-0.216	-0.216	0.000	0.000	0.000	0.000
10	A	121	VAL	0	0.010	0.013	15.656	0.180	0.180	0.000	0.000	0.000	0.000
11	A	122	ARG	1	0.862	0.920	18.183	0.713	0.713	0.000	0.000	0.000	0.000
12	A	123	VAL	0	0.017	0.000	19.853	0.135	0.135	0.000	0.000	0.000	0.000
13	A	124	LYS	1	0.830	0.920	22.484	0.612	0.612	0.000	0.000	0.000	0.000
14	A	125	VAL	0	0.040	0.013	24.952	0.058	0.058	0.000	0.000	0.000	0.000
15	A	126	ILE	0	-0.040	-0.017	27.617	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	127	ALA	0	0.007	-0.014	31.151	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	128	GLY	0	0.026	0.035	33.173	0.006	0.006	0.000	0.000	0.000	0.000
18	A	129	ILE	0	-0.057	-0.033	34.705	0.005	0.005	0.000	0.000	0.000	0.000
19	A	130	GLY	0	0.035	0.010	37.972	0.014	0.014	0.000	0.000	0.000	0.000
20	A	131	LEU	0	0.015	0.011	35.046	0.013	0.013	0.000	0.000	0.000	0.000
21	A	132	ALA	0	0.018	0.008	38.561	0.014	0.014	0.000	0.000	0.000	0.000
22	A	133	LYS	1	0.865	0.950	37.303	0.279	0.279	0.000	0.000	0.000	0.000
23	A	134	LYS	0	0.000	0.022	40.213	0.003	0.003	0.000	0.000	0.000	0.000
24	A	135	ASP	-1	-0.853	-0.915	43.153	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	136	ILE	0	0.021	0.002	46.297	0.012	0.012	0.000	0.000	0.000	0.000
26	A	137	LEU	0	0.006	0.009	47.366	0.002	0.002	0.000	0.000	0.000	0.000
27	A	138	GLY	0	0.021	0.011	45.423	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	139	ALA	0	-0.071	-0.052	43.424	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	140	SER	0	0.032	-0.015	38.173	0.008	0.008	0.000	0.000	0.000	0.000
30	A	141	ASP	-1	-0.832	-0.924	36.716	-0.417	-0.417	0.000	0.000	0.000	0.000
31	A	142	PRO	0	-0.022	-0.009	34.280	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	143	TYR	0	-0.072	-0.045	27.724	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	144	VAL	0	0.003	-0.002	25.891	0.046	0.046	0.000	0.000	0.000	0.000
34	A	145	ARG	1	0.885	0.935	20.876	0.984	0.984	0.000	0.000	0.000	0.000
35	A	146	VAL	0	-0.015	-0.004	20.287	0.078	0.078	0.000	0.000	0.000	0.000
36	A	147	THR	0	0.030	0.006	17.865	-0.215	-0.215	0.000	0.000	0.000	0.000
37	A	148	LEU	0	0.028	0.034	11.934	0.168	0.168	0.000	0.000	0.000	0.000
38	A	149	TYR	0	-0.072	-0.080	14.287	-0.157	-0.157	0.000	0.000	0.000	0.000
39	A	150	ASP	-1	-0.726	-0.856	10.537	0.911	0.911	0.000	0.000	0.000	0.000
40	A	151	PRO	0	-0.023	-0.025	13.326	0.010	0.010	0.000	0.000	0.000	0.000
41	A	152	MET	0	-0.034	-0.009	13.128	0.046	0.046	0.000	0.000	0.000	0.000
42	A	153	SER	0	-0.007	-0.005	10.498	0.316	0.316	0.000	0.000	0.000	0.000
43	A	154	GLY	0	0.010	0.025	12.687	-0.213	-0.213	0.000	0.000	0.000	0.000
44	A	155	ILE	0	-0.022	-0.028	13.708	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	156	LEU	0	0.004	0.019	8.996	-0.169	-0.169	0.000	0.000	0.000	0.000
46	A	157	THR	0	-0.036	-0.030	11.632	-0.624	-0.624	0.000	0.000	0.000	0.000
47	A	158	SER	0	-0.020	-0.011	14.056	0.312	0.312	0.000	0.000	0.000	0.000
48	A	159	VAL	0	-0.004	0.006	17.858	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	160	GLN	0	-0.017	0.004	20.359	0.077	0.077	0.000	0.000	0.000	0.000
50	A	161	THR	0	-0.008	0.011	24.194	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	162	LYS	1	0.907	0.933	26.879	0.896	0.896	0.000	0.000	0.000	0.000
52	A	163	THR	0	-0.058	-0.047	29.972	0.009	0.009	0.000	0.000	0.000	0.000
53	A	164	ILE	0	-0.069	-0.019	32.833	0.004	0.004	0.000	0.000	0.000	0.000
54	A	165	LYS	1	0.961	0.972	35.764	0.517	0.517	0.000	0.000	0.000	0.000
55	A	166	LYS	1	0.909	0.946	39.003	0.293	0.293	0.000	0.000	0.000	0.000
56	A	167	SER	0	-0.011	0.000	38.616	0.024	0.024	0.000	0.000	0.000	0.000
57	A	168	LEU	0	0.035	0.022	39.232	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	169	ASN	0	-0.035	-0.018	38.539	0.016	0.016	0.000	0.000	0.000	0.000
59	A	170	PRO	0	0.010	0.032	34.615	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	171	LYS	1	1.001	0.983	34.899	0.345	0.345	0.000	0.000	0.000	0.000
61	A	172	TRP	0	0.042	0.003	30.063	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	173	ASN	0	-0.060	-0.034	31.095	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	174	GLU	-1	-0.780	-0.868	26.245	-0.899	-0.899	0.000	0.000	0.000	0.000
64	A	175	GLU	-1	-0.896	-0.958	23.315	-0.772	-0.772	0.000	0.000	0.000	0.000
65	A	176	ILE	0	0.021	0.022	18.357	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	177	LEU	0	-0.017	-0.009	17.310	0.136	0.136	0.000	0.000	0.000	0.000
67	A	178	PHE	0	0.038	0.016	14.253	-0.224	-0.224	0.000	0.000	0.000	0.000
68	A	179	ARG	1	0.922	0.964	8.583	2.941	2.941	0.000	0.000	0.000	0.000
69	A	180	VAL	0	-0.009	-0.007	10.860	-0.245	-0.245	0.000	0.000	0.000	0.000
70	A	181	LEU	0	0.074	0.032	7.731	0.100	0.100	0.000	0.000	0.000	0.000
71	A	182	PRO	0	-0.023	-0.013	12.040	0.080	0.080	0.000	0.000	0.000	0.000
72	A	183	GLN	0	0.016	-0.001	15.167	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	184	ARG	1	0.832	0.919	9.302	-1.667	-1.667	0.000	0.000	0.000	0.000
74	A	185	HIS	0	-0.008	0.002	9.150	-0.281	-0.281	0.000	0.000	0.000	0.000
75	A	186	ARG	1	0.861	0.915	14.540	0.079	0.079	0.000	0.000	0.000	0.000
76	A	187	ILE	0	-0.026	-0.008	17.080	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	188	LEU	0	0.020	0.028	19.484	0.096	0.096	0.000	0.000	0.000	0.000
78	A	189	PHE	0	-0.025	-0.031	22.034	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	190	GLU	-1	-0.846	-0.933	24.762	-0.412	-0.412	0.000	0.000	0.000	0.000
80	A	191	VAL	0	0.004	-0.004	27.035	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	192	PHE	0	-0.037	-0.021	26.793	0.043	0.043	0.000	0.000	0.000	0.000
82	A	193	ASP	-1	-0.803	-0.889	31.623	-0.370	-0.370	0.000	0.000	0.000	0.000
83	A	194	GLU	-1	-0.772	-0.872	32.866	-0.562	-0.562	0.000	0.000	0.000	0.000
84	A	195	ASN	0	-0.046	-0.026	34.813	0.033	0.033	0.000	0.000	0.000	0.000
85	A	196	ARG	1	0.840	0.922	29.345	0.676	0.676	0.000	0.000	0.000	0.000
86	A	197	LEU	0	0.041	0.036	34.572	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	198	THR	0	-0.064	-0.028	29.757	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	199	ARG	1	0.913	0.956	30.728	0.311	0.311	0.000	0.000	0.000	0.000
89	A	200	ASP	-1	-0.762	-0.875	31.653	-0.498	-0.498	0.000	0.000	0.000	0.000
90	A	201	ASP	-1	-0.878	-0.954	33.039	-0.272	-0.272	0.000	0.000	0.000	0.000
91	A	202	PHE	0	-0.032	-0.018	28.357	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	203	LEU	0	-0.025	-0.026	32.890	0.034	0.034	0.000	0.000	0.000	0.000
93	A	204	GLY	0	0.014	0.005	32.293	0.024	0.024	0.000	0.000	0.000	0.000
94	A	205	GLN	0	-0.038	-0.015	27.348	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	206	VAL	0	0.004	0.001	26.533	0.044	0.044	0.000	0.000	0.000	0.000
96	A	207	ASP	-1	-0.759	-0.836	22.490	-0.250	-0.250	0.000	0.000	0.000	0.000
97	A	208	VAL	0	-0.023	-0.010	21.862	0.060	0.060	0.000	0.000	0.000	0.000
98	A	209	PRO	0	0.020	0.013	20.000	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	210	LEU	0	0.015	0.004	15.789	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	211	TYR	0	0.044	0.050	19.190	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	212	PRO	0	0.001	0.007	20.981	0.031	0.031	0.000	0.000	0.000	0.000
102	A	213	LEU	0	-0.007	-0.020	20.508	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	214	PRO	0	-0.016	0.006	23.432	0.033	0.033	0.000	0.000	0.000	0.000
104	A	215	THR	0	0.005	0.003	22.368	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	216	GLU	-1	-0.756	-0.875	23.971	-0.323	-0.323	0.000	0.000	0.000	0.000
106	A	217	ASN	0	-0.025	-0.015	24.294	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	218	PRO	0	-0.007	0.009	26.103	0.040	0.040	0.000	0.000	0.000	0.000
108	A	219	ARG	1	0.893	0.917	26.232	0.658	0.658	0.000	0.000	0.000	0.000
109	A	220	MET	0	0.069	0.058	29.501	0.028	0.028	0.000	0.000	0.000	0.000
110	A	221	GLU	-1	-0.908	-0.938	32.800	-0.294	-0.294	0.000	0.000	0.000	0.000
111	A	222	ARG	1	0.896	0.913	32.137	0.218	0.218	0.000	0.000	0.000	0.000
112	A	223	PRO	0	-0.008	0.031	32.362	0.005	0.005	0.000	0.000	0.000	0.000
113	A	224	TYR	0	0.041	0.005	29.667	0.031	0.031	0.000	0.000	0.000	0.000
114	A	225	THR	0	0.013	0.012	31.813	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	226	PHE	0	-0.029	-0.025	30.731	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	227	LYS	1	0.926	0.950	29.569	0.203	0.203	0.000	0.000	0.000	0.000
117	A	228	ASP	-1	-0.727	-0.823	31.617	-0.306	-0.306	0.000	0.000	0.000	0.000
118	A	229	PHE	0	0.010	-0.002	27.465	0.033	0.033	0.000	0.000	0.000	0.000
119	A	230	VAL	0	0.025	0.006	32.058	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	231	LEU	0	-0.035	0.001	31.248	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	232	HIS	0	0.009	0.012	31.079	0.035	0.035	0.000	0.000	0.000	0.000
122	A	233	PRO	0	0.018	0.001	32.504	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	234	ARG	1	0.940	0.975	28.278	0.354	0.354	0.000	0.000	0.000	0.000
124	A	235	SER	0	-0.008	-0.002	32.008	0.014	0.014	0.000	0.000	0.000	0.000
125	A	236	HIS	0	0.069	0.028	35.105	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	237	LYS	1	0.951	0.981	37.676	0.171	0.171	0.000	0.000	0.000	0.000
127	A	238	SER	0	-0.012	0.003	35.310	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	239	ARG	1	0.924	0.952	37.679	0.129	0.129	0.000	0.000	0.000	0.000
129	A	240	VAL	0	0.013	0.014	34.747	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	241	LYS	1	0.795	0.890	37.804	0.223	0.223	0.000	0.000	0.000	0.000
131	A	242	GLY	0	0.035	0.035	37.737	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	243	TYR	0	-0.030	-0.028	34.824	0.013	0.013	0.000	0.000	0.000	0.000
133	A	244	LEU	0	0.009	0.006	27.824	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	245	ARG	1	0.792	0.870	31.335	0.307	0.307	0.000	0.000	0.000	0.000
135	A	246	LEU	0	0.016	0.008	25.740	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	247	LYS	1	0.811	0.893	27.023	0.469	0.469	0.000	0.000	0.000	0.000
137	A	248	MET	0	-0.033	0.003	21.186	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	249	THR	0	-0.016	-0.015	22.901	0.082	0.082	0.000	0.000	0.000	0.000
139	A	250	TYR	0	-0.039	-0.036	16.508	-0.128	-0.128	0.000	0.000	0.000	0.000
140	A	251	LEU	0	-0.013	-0.015	18.630	0.051	0.051	0.000	0.000	0.000	0.000
141	A	252	PRO	-1	-0.867	-0.907	19.324	-0.504	-0.504	0.000	0.000	0.000	0.000
142	A	281	THR	0	-0.012	-0.017	19.527	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	282	HIS	0	-0.021	-0.011	15.393	0.168	0.168	0.000	0.000	0.000	0.000
144	A	283	LEU	0	0.014	0.014	10.436	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	284	PRO	0	-0.025	-0.010	13.815	0.164	0.164	0.000	0.000	0.000	0.000
146	A	285	HIS	0	0.020	-0.001	11.344	-0.710	-0.710	0.000	0.000	0.000	0.000
147	A	286	PRO	0	-0.035	-0.029	9.892	0.094	0.094	0.000	0.000	0.000	0.000
148	A	287	PRO	-1	-0.941	-0.945	13.133	-1.684	-1.684	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:112:GLU)