FMO DATABASE

FMODB ID: QM2YY

Calculation Name: 6EMK-G-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 6EMK

Chain ID: G

ChEMBL ID:

UniProt ID: Q08236

Base Structure: ElectronMicroscopy

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1579420.599474
FMO2-HF: Nuclear repulsion	1514161.412574
FMO2-HF: Total energy	-65259.186899
FMO2-MP2: Total energy	-65444.643823

3D Structure

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:42:SER)

Summations of interaction energy for fragment #1(A:42:SER)

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.
1.62	8.27	0.985	-3.3	-4.333	-0.027

Interaction energy analysis for fragmet #1(A:42:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.926

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	44	LEU	0	0.018	0.009	3.069	9.478	11.999	0.005	-1.183	-1.343	-0.003
4	A	45	HIS	0	0.012	0.020	2.419	-9.406	-7.668	0.336	-0.850	-1.223	-0.009
5	A	46	TYR	-1	-0.945	-0.966	2.407	-45.200	-43.178	0.644	-1.173	-1.493	-0.015
6	A	47	ALA	0	0.043	0.015	4.087	9.960	10.144	0.002	-0.063	-0.123	0.000
27	A	68	GLU	-1	-0.737	-0.894	4.360	-52.558	-52.469	-0.001	-0.024	-0.063	0.000
29	A	70	ILE	0	0.002	0.008	4.462	1.272	1.368	-0.001	-0.007	-0.088	0.000
7	A	48	SER	0	-0.033	-0.027	6.752	5.831	5.831	0.000	0.000	0.000	0.000
8	A	49	TYR	-1	-0.834	-0.917	7.099	-26.621	-26.621	0.000	0.000	0.000	0.000
9	A	50	HIS	1	0.892	0.939	8.582	28.448	28.448	0.000	0.000	0.000	0.000
10	A	51	GLY	0	0.060	0.048	10.592	2.616	2.616	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.912	0.940	12.202	19.213	19.213	0.000	0.000	0.000	0.000
12	A	53	TYR	0	0.043	0.002	13.223	-1.504	-1.504	0.000	0.000	0.000	0.000
13	A	54	LEU	0	0.008	-0.008	14.904	-0.779	-0.779	0.000	0.000	0.000	0.000
14	A	55	ILE	0	0.014	0.030	8.569	0.017	0.017	0.000	0.000	0.000	0.000
15	A	56	CYS	0	-0.006	-0.005	10.891	-1.827	-1.827	0.000	0.000	0.000	0.000
16	A	57	VAL	0	-0.025	-0.026	11.856	0.046	0.046	0.000	0.000	0.000	0.000
17	A	58	TYR	0	0.005	0.024	11.271	0.456	0.456	0.000	0.000	0.000	0.000
18	A	59	LEU	0	0.001	-0.016	7.750	0.442	0.442	0.000	0.000	0.000	0.000
19	A	60	ILE	0	0.012	0.014	11.313	0.096	0.096	0.000	0.000	0.000	0.000
20	A	61	GLN	0	-0.021	-0.014	14.465	0.302	0.302	0.000	0.000	0.000	0.000
21	A	62	LEU	0	-0.027	-0.007	7.677	0.018	0.018	0.000	0.000	0.000	0.000
22	A	63	GLY	0	0.012	0.016	12.068	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	64	HIS	1	0.792	0.903	4.947	38.176	38.176	0.000	0.000	0.000	0.000
24	A	65	ASP	0	-0.043	-0.027	10.432	0.641	0.641	0.000	0.000	0.000	0.000
25	A	66	LYS	0	0.084	0.033	10.403	-2.374	-2.374	0.000	0.000	0.000	0.000
26	A	67	HIS	1	0.892	0.941	11.632	18.537	18.537	0.000	0.000	0.000	0.000
28	A	69	LEU	0	-0.047	-0.024	8.039	0.460	0.460	0.000	0.000	0.000	0.000
30	A	71	LYS	0	-0.002	0.037	7.127	-3.463	-3.463	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.008	-0.006	6.335	2.115	2.115	0.000	0.000	0.000	0.000
32	A	73	PHE	0	0.018	0.002	9.075	1.642	1.642	0.000	0.000	0.000	0.000
33	A	74	LYS	0	0.066	0.049	12.299	0.895	0.895	0.000	0.000	0.000	0.000
34	A	75	GLY	0	0.027	0.000	13.164	1.475	1.475	0.000	0.000	0.000	0.000
35	A	76	ASN	0	-0.010	-0.021	9.686	1.900	1.900	0.000	0.000	0.000	0.000
36	A	77	THR	0	-0.041	-0.031	9.542	-2.727	-2.727	0.000	0.000	0.000	0.000
37	A	78	CYS	0	-0.075	0.028	10.252	0.653	0.653	0.000	0.000	0.000	0.000
38	A	79	VAL	0	0.059	0.010	11.171	-0.229	-0.229	0.000	0.000	0.000	0.000
39	A	80	HIS	1	0.857	0.929	13.641	19.758	19.758	0.000	0.000	0.000	0.000
40	A	81	LEU	0	0.030	0.020	6.754	0.324	0.324	0.000	0.000	0.000	0.000
41	A	82	ALA	0	-0.012	-0.016	11.360	0.494	0.494	0.000	0.000	0.000	0.000
42	A	83	LEU	0	-0.094	-0.042	12.557	0.808	0.808	0.000	0.000	0.000	0.000
43	A	84	MET	0	0.045	0.038	13.441	0.208	0.208	0.000	0.000	0.000	0.000
44	A	85	LYS	1	0.833	0.939	10.838	26.652	26.652	0.000	0.000	0.000	0.000
45	A	86	GLY	0	0.058	0.030	14.645	0.317	0.317	0.000	0.000	0.000	0.000
46	A	87	HIS	0	0.011	-0.008	14.842	1.434	1.434	0.000	0.000	0.000	0.000
47	A	88	GLU	0	0.058	0.043	16.984	-0.438	-0.438	0.000	0.000	0.000	0.000
48	A	89	GLN	0	-0.009	-0.012	18.185	-0.740	-0.740	0.000	0.000	0.000	0.000
49	A	90	THR	0	-0.048	-0.047	13.070	-0.619	-0.619	0.000	0.000	0.000	0.000
50	A	91	LEU	0	0.073	0.045	16.055	-0.505	-0.505	0.000	0.000	0.000	0.000
51	A	92	HIS	1	0.930	0.958	17.994	14.352	14.352	0.000	0.000	0.000	0.000
52	A	93	LEU	0	-0.017	0.001	15.027	0.368	0.368	0.000	0.000	0.000	0.000
53	A	94	LEU	0	-0.018	-0.017	13.284	-0.263	-0.263	0.000	0.000	0.000	0.000
54	A	95	LEU	0	0.040	0.023	16.968	0.178	0.178	0.000	0.000	0.000	0.000
55	A	96	GLN	0	-0.005	0.021	20.136	0.433	0.433	0.000	0.000	0.000	0.000
56	A	97	GLN	0	-0.053	-0.046	13.233	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	98	PHE	0	-0.003	-0.045	13.436	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	99	PRO	0	0.100	0.098	18.547	-0.344	-0.344	0.000	0.000	0.000	0.000
59	A	100	ARG	1	0.889	0.929	17.267	15.869	15.869	0.000	0.000	0.000	0.000
60	A	101	PHE	0	0.035	0.020	20.754	0.510	0.510	0.000	0.000	0.000	0.000
61	A	102	ILE	0	0.043	0.047	22.257	-0.241	-0.241	0.000	0.000	0.000	0.000
62	A	103	ASN	0	-0.069	-0.041	16.925	-1.199	-1.199	0.000	0.000	0.000	0.000
63	A	104	HIS	0	0.054	0.009	18.736	0.493	0.493	0.000	0.000	0.000	0.000
64	A	105	ARG	1	0.938	0.958	19.022	12.637	12.637	0.000	0.000	0.000	0.000
65	A	106	GLY	0	-0.012	0.001	16.670	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	107	GLU	-1	-0.906	-0.937	16.057	-14.892	-14.892	0.000	0.000	0.000	0.000
67	A	108	ASN	0	0.032	-0.012	17.824	-1.045	-1.045	0.000	0.000	0.000	0.000
68	A	109	GLY	0	-0.044	-0.027	19.787	0.625	0.625	0.000	0.000	0.000	0.000
69	A	110	ARG	0	0.045	0.020	20.416	-0.494	-0.494	0.000	0.000	0.000	0.000
70	A	111	ALA	0	-0.025	-0.012	20.192	-0.980	-0.980	0.000	0.000	0.000	0.000
71	A	112	PRO	0	-0.084	-0.066	17.332	0.157	0.157	0.000	0.000	0.000	0.000
72	A	113	ILE	0	0.067	0.028	19.327	-0.307	-0.307	0.000	0.000	0.000	0.000
73	A	114	HIS	0	-0.020	-0.038	21.930	0.312	0.312	0.000	0.000	0.000	0.000
74	A	115	ILE	0	-0.031	-0.024	15.628	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	116	ALA	0	0.012	-0.018	18.944	-0.601	-0.601	0.000	0.000	0.000	0.000
76	A	117	CYS	-1	-0.760	-0.817	20.844	-12.396	-12.396	0.000	0.000	0.000	0.000
77	A	118	MET	0	-0.019	-0.004	17.591	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	119	ASN	0	-0.082	-0.048	17.404	-1.131	-1.131	0.000	0.000	0.000	0.000
79	A	120	ASP	-1	-0.921	-0.949	20.115	-12.491	-12.491	0.000	0.000	0.000	0.000
80	A	121	TYR	0	-0.023	0.031	16.790	0.003	0.003	0.000	0.000	0.000	0.000
81	A	122	TYR	0	0.035	0.009	21.419	0.722	0.722	0.000	0.000	0.000	0.000
82	A	123	GLN	0	-0.075	-0.065	22.805	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	124	CYS	-1	-0.840	-0.900	22.984	-13.515	-13.515	0.000	0.000	0.000	0.000
84	A	125	LEU	0	0.028	0.023	24.383	0.132	0.132	0.000	0.000	0.000	0.000
85	A	126	SER	0	-0.001	-0.018	27.679	0.405	0.405	0.000	0.000	0.000	0.000
86	A	127	LEU	0	-0.102	-0.051	21.496	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	128	LEU	0	0.016	-0.007	24.014	-0.230	-0.230	0.000	0.000	0.000	0.000
88	A	129	ILE	0	0.042	0.030	25.960	0.083	0.083	0.000	0.000	0.000	0.000
89	A	130	GLY	0	-0.020	-0.006	27.478	0.210	0.210	0.000	0.000	0.000	0.000
90	A	131	VAL	0	-0.083	-0.046	22.586	-0.270	-0.270	0.000	0.000	0.000	0.000
91	A	132	GLY	0	0.000	0.014	26.029	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	133	ALA	0	-0.080	-0.043	24.506	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	134	ASP	-1	-0.892	-0.949	26.418	-10.037	-10.037	0.000	0.000	0.000	0.000
94	A	135	LEU	0	0.040	0.026	28.485	-0.281	-0.281	0.000	0.000	0.000	0.000
95	A	136	TRP	0	-0.084	-0.036	28.711	-0.145	-0.145	0.000	0.000	0.000	0.000
96	A	137	VAL	0	-0.088	-0.037	25.122	-0.121	-0.121	0.000	0.000	0.000	0.000
97	A	138	MET	0	-0.038	0.059	26.471	0.368	0.368	0.000	0.000	0.000	0.000
98	A	139	ASP	-1	-0.718	-0.838	25.029	-13.304	-13.304	0.000	0.000	0.000	0.000
99	A	140	THR	0	-0.040	-0.054	24.749	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	141	ASN	0	-0.068	-0.056	27.310	0.213	0.213	0.000	0.000	0.000	0.000
101	A	142	GLY	0	-0.025	-0.040	31.023	0.245	0.245	0.000	0.000	0.000	0.000
102	A	143	ASP	-1	-0.817	-0.930	31.407	-10.094	-10.094	0.000	0.000	0.000	0.000
103	A	144	THR	0	0.038	0.022	30.569	-0.247	-0.247	0.000	0.000	0.000	0.000
104	A	145	PRO	0	0.047	0.010	26.466	0.282	0.282	0.000	0.000	0.000	0.000
105	A	146	LEU	0	0.012	0.025	28.994	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	147	HIS	1	0.779	0.883	31.894	9.439	9.439	0.000	0.000	0.000	0.000
107	A	148	VAL	0	0.045	0.051	26.768	0.178	0.178	0.000	0.000	0.000	0.000
108	A	149	CYS	0	-0.023	-0.033	28.028	0.137	0.137	0.000	0.000	0.000	0.000
109	A	150	LEU	0	-0.044	-0.012	30.035	0.209	0.209	0.000	0.000	0.000	0.000
110	A	151	GLU	-1	-0.948	-0.981	31.638	-9.480	-9.480	0.000	0.000	0.000	0.000
111	A	152	TYR	-1	-0.888	-0.908	28.580	-10.649	-10.649	0.000	0.000	0.000	0.000
112	A	153	GLY	0	0.017	-0.045	31.478	0.308	0.308	0.000	0.000	0.000	0.000
113	A	154	SER	0	-0.007	-0.012	30.779	0.300	0.300	0.000	0.000	0.000	0.000
114	A	155	ILE	0	-0.023	-0.005	32.918	0.236	0.236	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.026	-0.001	30.753	0.161	0.161	0.000	0.000	0.000	0.000
116	A	157	CYS	0	-0.062	-0.031	28.181	0.095	0.095	0.000	0.000	0.000	0.000
117	A	158	MET	0	0.110	0.070	31.375	0.015	0.015	0.000	0.000	0.000	0.000
118	A	159	LYS	1	0.946	0.987	32.797	9.728	9.728	0.000	0.000	0.000	0.000
119	A	160	MET	0	-0.071	-0.046	26.191	0.167	0.167	0.000	0.000	0.000	0.000
120	A	161	LEU	0	0.011	-0.002	30.403	-0.142	-0.142	0.000	0.000	0.000	0.000
121	A	162	LEU	0	0.007	0.011	33.456	0.123	0.123	0.000	0.000	0.000	0.000
122	A	163	ASN	0	-0.135	-0.080	36.285	0.393	0.393	0.000	0.000	0.000	0.000
123	A	164	GLU	-1	-0.813	-0.904	30.743	-10.406	-10.406	0.000	0.000	0.000	0.000
124	A	165	GLY	0	-0.025	-0.007	34.051	0.306	0.306	0.000	0.000	0.000	0.000
125	A	166	GLU	0	-0.069	-0.043	28.957	0.144	0.144	0.000	0.000	0.000	0.000
126	A	167	VAL	0	-0.013	-0.024	30.501	-0.202	-0.202	0.000	0.000	0.000	0.000
127	A	168	SER	0	-0.020	-0.013	33.320	0.311	0.311	0.000	0.000	0.000	0.000
128	A	169	LEU	0	0.003	0.007	36.364	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	170	ASP	0	0.088	0.038	37.638	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	171	ASP	0	0.037	0.004	39.357	0.144	0.144	0.000	0.000	0.000	0.000
131	A	172	ASN	0	0.009	-0.033	41.596	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	173	VAL	0	0.023	0.035	35.353	0.026	0.026	0.000	0.000	0.000	0.000
133	A	174	ARG	1	0.838	0.886	37.209	7.605	7.605	0.000	0.000	0.000	0.000
134	A	175	ASP	0	0.035	0.037	33.830	-0.228	-0.228	0.000	0.000	0.000	0.000
135	A	176	LYS	1	0.941	0.936	32.098	9.998	9.998	0.000	0.000	0.000	0.000
136	A	177	GLY	0	0.027	0.016	36.123	0.099	0.099	0.000	0.000	0.000	0.000
137	A	178	ASN	0	-0.017	-0.022	39.067	0.299	0.299	0.000	0.000	0.000	0.000
138	A	179	TRP	0	0.077	0.078	37.788	0.301	0.301	0.000	0.000	0.000	0.000
139	A	180	LYS	0	-0.007	0.028	38.207	-0.228	-0.228	0.000	0.000	0.000	0.000
140	A	181	PRO	0	-0.015	0.002	36.386	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	182	ILE	0	0.036	0.019	38.279	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	183	ASP	0	0.034	-0.016	41.544	0.034	0.034	0.000	0.000	0.000	0.000
143	A	184	VAL	0	-0.063	0.003	35.209	0.070	0.070	0.000	0.000	0.000	0.000
144	A	185	ALA	0	0.056	0.014	37.967	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	186	GLN	0	-0.064	-0.020	39.168	0.223	0.223	0.000	0.000	0.000	0.000
146	A	187	THR	0	-0.047	-0.024	37.695	0.121	0.121	0.000	0.000	0.000	0.000
147	A	188	PHE	0	-0.017	-0.004	34.041	0.025	0.025	0.000	0.000	0.000	0.000
148	A	189	GLU	-1	-0.973	-0.977	38.453	-7.369	-7.369	0.000	0.000	0.000	0.000
149	A	190	VAL	0	0.029	0.068	35.694	0.144	0.144	0.000	0.000	0.000	0.000
150	A	191	GLY	0	0.057	-0.008	38.892	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	192	ASN	0	-0.097	-0.051	37.493	0.070	0.070	0.000	0.000	0.000	0.000
152	A	193	ILE	0	0.008	0.026	34.786	0.081	0.081	0.000	0.000	0.000	0.000
153	A	194	TYR	0	0.010	-0.002	38.447	0.110	0.110	0.000	0.000	0.000	0.000
154	A	195	SER	0	-0.001	-0.004	41.443	0.198	0.198	0.000	0.000	0.000	0.000
155	A	196	LYS	0	-0.031	-0.021	38.129	0.055	0.055	0.000	0.000	0.000	0.000
156	A	197	VAL	0	0.026	0.000	39.429	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	198	LEU	0	0.008	0.016	42.042	0.113	0.113	0.000	0.000	0.000	0.000
158	A	199	LYS	1	0.879	0.935	43.135	7.504	7.504	0.000	0.000	0.000	0.000
159	A	200	GLU	0	-0.046	-0.025	39.446	-0.135	-0.135	0.000	0.000	0.000	0.000
160	A	201	VAL	-1	-0.902	-0.931	43.981	-7.214	-7.214	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:SER)