FMO DATABASE

FMODB ID: MN8VZ

Calculation Name: 4FML-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FML

Chain ID: C

ChEMBL ID:

UniProt ID: Q49TP5

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1469069.611339
FMO2-HF: Nuclear repulsion	1407907.767093
FMO2-HF: Total energy	-61161.844246
FMO2-MP2: Total energy	-61343.17935

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(C:68:SER)

Summations of interaction energy for fragment #1(C:68: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.
-32.871	-44.207	41.326	-18.166	-11.825	-0.06

Interaction energy analysis for fragmet #1(C:68:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.049

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	C	70	ALA	0	0.060	0.028	2.698	-5.057	-0.897	1.025	-2.362	-2.823	0.017
4	C	71	ASP	-1	-0.778	-0.847	1.559	-32.142	-50.825	39.616	-14.088	-6.845	-0.086
5	C	72	GLU	-1	-0.867	-0.924	3.393	-2.813	-2.001	0.007	-0.212	-0.607	-0.001
6	C	73	ALA	0	-0.053	-0.018	5.696	1.101	1.101	0.000	0.000	0.000	0.000
7	C	74	LEU	0	0.029	0.015	7.368	0.343	0.343	0.000	0.000	0.000	0.000
8	C	75	ARG	1	0.882	0.936	5.153	3.869	3.869	0.000	0.000	0.000	0.000
9	C	76	TYR	0	-0.009	0.001	9.877	0.267	0.267	0.000	0.000	0.000	0.000
10	C	77	TYR	0	0.067	0.027	11.816	0.256	0.256	0.000	0.000	0.000	0.000
11	C	78	SER	0	-0.001	-0.022	13.155	0.140	0.140	0.000	0.000	0.000	0.000
12	C	79	ALA	0	-0.017	0.008	14.520	0.052	0.052	0.000	0.000	0.000	0.000
13	C	80	GLN	0	-0.045	-0.030	15.778	0.004	0.004	0.000	0.000	0.000	0.000
14	C	81	GLY	0	-0.004	0.018	16.224	0.064	0.064	0.000	0.000	0.000	0.000
15	C	82	TYR	0	0.011	0.010	17.237	0.070	0.070	0.000	0.000	0.000	0.000
16	C	83	THR	0	0.021	0.002	18.461	0.048	0.048	0.000	0.000	0.000	0.000
17	C	84	LEU	0	0.002	0.018	19.897	0.037	0.037	0.000	0.000	0.000	0.000
18	C	85	LEU	0	0.033	0.022	15.468	0.034	0.034	0.000	0.000	0.000	0.000
19	C	86	ASN	0	0.020	-0.013	19.003	0.067	0.067	0.000	0.000	0.000	0.000
20	C	87	ASN	0	-0.081	-0.039	21.814	0.040	0.040	0.000	0.000	0.000	0.000
21	C	88	TYR	0	-0.044	-0.017	19.758	0.018	0.018	0.000	0.000	0.000	0.000
22	C	89	LEU	0	0.021	0.021	18.556	0.016	0.016	0.000	0.000	0.000	0.000
23	C	90	ARG	1	0.769	0.882	23.212	0.158	0.158	0.000	0.000	0.000	0.000
24	C	91	ASP	-1	-0.871	-0.916	25.876	-0.045	-0.045	0.000	0.000	0.000	0.000
25	C	92	ARG	1	0.885	0.938	27.532	0.100	0.100	0.000	0.000	0.000	0.000
26	C	93	PRO	0	-0.023	-0.030	28.436	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	94	TYR	0	0.020	0.004	24.513	-0.008	-0.008	0.000	0.000	0.000	0.000
28	C	95	LYS	1	0.824	0.892	26.121	0.237	0.237	0.000	0.000	0.000	0.000
29	C	96	GLN	0	0.034	0.010	25.916	-0.015	-0.015	0.000	0.000	0.000	0.000
30	C	97	ARG	1	0.795	0.854	24.541	0.160	0.160	0.000	0.000	0.000	0.000
31	C	98	GLU	-1	-0.740	-0.853	22.410	-0.258	-0.258	0.000	0.000	0.000	0.000
32	C	99	ALA	0	-0.016	-0.013	20.895	-0.037	-0.037	0.000	0.000	0.000	0.000
33	C	100	ILE	0	0.021	0.013	20.349	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	101	ASP	-1	-0.795	-0.888	20.497	-0.226	-0.226	0.000	0.000	0.000	0.000
35	C	102	THR	0	-0.045	-0.008	16.009	-0.059	-0.059	0.000	0.000	0.000	0.000
36	C	103	LEU	0	-0.021	-0.021	15.946	-0.054	-0.054	0.000	0.000	0.000	0.000
37	C	104	LEU	0	0.027	0.013	15.993	-0.010	-0.010	0.000	0.000	0.000	0.000
38	C	105	SER	0	-0.056	-0.029	16.036	-0.034	-0.034	0.000	0.000	0.000	0.000
39	C	106	ARG	1	0.914	0.969	8.808	1.313	1.313	0.000	0.000	0.000	0.000
40	C	107	SER	0	-0.018	-0.012	11.125	-0.081	-0.081	0.000	0.000	0.000	0.000
41	C	108	TYR	0	-0.127	-0.095	9.130	-0.048	-0.048	0.000	0.000	0.000	0.000
42	C	109	LEU	0	-0.001	0.003	14.336	0.060	0.060	0.000	0.000	0.000	0.000
43	C	110	ASN	0	-0.046	-0.027	16.537	-0.050	-0.050	0.000	0.000	0.000	0.000
44	C	111	ASP	-1	-0.944	-0.972	19.522	-0.053	-0.053	0.000	0.000	0.000	0.000
45	C	112	GLU	-1	-0.817	-0.856	23.116	-0.121	-0.121	0.000	0.000	0.000	0.000
46	C	125	ALA	0	0.027	0.002	13.315	-0.018	-0.018	0.000	0.000	0.000	0.000
47	C	126	TYR	0	0.034	0.010	11.992	0.013	0.013	0.000	0.000	0.000	0.000
48	C	127	VAL	0	0.047	0.015	11.870	-0.048	-0.048	0.000	0.000	0.000	0.000
49	C	128	ALA	0	0.003	0.011	11.687	-0.022	-0.022	0.000	0.000	0.000	0.000
50	C	129	ASP	-1	-0.728	-0.851	7.090	0.884	0.884	0.000	0.000	0.000	0.000
51	C	130	VAL	0	-0.044	-0.018	7.500	-0.069	-0.069	0.000	0.000	0.000	0.000
52	C	131	GLU	-1	-0.836	-0.899	9.763	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	132	ALA	0	0.000	0.009	6.641	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	133	GLY	0	-0.002	-0.011	5.459	0.051	0.051	0.000	0.000	0.000	0.000
55	C	134	LEU	0	-0.028	-0.014	6.427	-0.265	-0.265	0.000	0.000	0.000	0.000
56	C	135	ALA	0	0.005	-0.003	9.572	-0.008	-0.008	0.000	0.000	0.000	0.000
57	C	136	LYS	1	0.783	0.878	2.413	-0.147	2.228	0.678	-1.504	-1.550	0.010
58	C	137	LEU	0	-0.009	0.012	8.217	-0.249	-0.249	0.000	0.000	0.000	0.000
59	C	138	PRO	0	0.006	-0.012	10.350	0.162	0.162	0.000	0.000	0.000	0.000
60	C	139	ALA	0	-0.022	-0.005	13.540	-0.014	-0.014	0.000	0.000	0.000	0.000
61	C	140	SER	0	0.022	0.005	16.246	-0.025	-0.025	0.000	0.000	0.000	0.000
62	C	141	PRO	0	-0.044	-0.020	19.500	0.010	0.010	0.000	0.000	0.000	0.000
63	C	142	GLU	-1	-0.850	-0.937	22.106	-0.102	-0.102	0.000	0.000	0.000	0.000
64	C	143	LEU	0	-0.029	-0.006	21.904	0.003	0.003	0.000	0.000	0.000	0.000
65	C	144	SER	0	-0.005	-0.001	25.204	0.013	0.013	0.000	0.000	0.000	0.000
66	C	145	PHE	0	-0.027	-0.035	27.966	0.011	0.011	0.000	0.000	0.000	0.000
67	C	146	VAL	0	0.006	0.027	23.519	-0.009	-0.009	0.000	0.000	0.000	0.000
68	C	147	TYR	0	0.015	-0.009	26.938	0.019	0.019	0.000	0.000	0.000	0.000
69	C	148	ARG	1	0.903	0.942	26.391	0.090	0.090	0.000	0.000	0.000	0.000
70	C	149	GLY	0	-0.016	0.019	29.449	0.012	0.012	0.000	0.000	0.000	0.000
71	C	150	LEU	0	-0.030	-0.013	30.384	-0.010	-0.010	0.000	0.000	0.000	0.000
72	C	151	ALA	0	-0.007	-0.007	32.967	0.009	0.009	0.000	0.000	0.000	0.000
73	C	164	PHE	0	0.062	0.000	30.511	0.000	0.000	0.000	0.000	0.000	0.000
74	C	165	THR	0	0.006	-0.008	36.238	0.000	0.000	0.000	0.000	0.000	0.000
75	C	166	GLY	0	0.022	0.030	38.863	0.002	0.002	0.000	0.000	0.000	0.000
76	C	167	VAL	0	0.024	0.001	38.225	0.001	0.001	0.000	0.000	0.000	0.000
77	C	168	GLY	0	-0.004	0.007	37.192	0.003	0.003	0.000	0.000	0.000	0.000
78	C	169	ASN	0	-0.076	-0.047	35.694	0.001	0.001	0.000	0.000	0.000	0.000
79	C	170	ILE	0	0.004	-0.010	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	171	VAL	0	0.001	0.013	30.113	0.002	0.002	0.000	0.000	0.000	0.000
81	C	172	VAL	0	-0.007	-0.011	26.605	0.001	0.001	0.000	0.000	0.000	0.000
82	C	173	GLU	-1	-0.792	-0.878	23.409	-0.114	-0.114	0.000	0.000	0.000	0.000
83	C	174	PRO	0	0.015	0.013	23.187	0.007	0.007	0.000	0.000	0.000	0.000
84	C	175	GLY	0	0.073	0.030	20.809	0.001	0.001	0.000	0.000	0.000	0.000
85	C	176	PHE	0	-0.003	-0.023	13.914	0.018	0.018	0.000	0.000	0.000	0.000
86	C	177	MET	0	-0.038	-0.008	19.383	-0.011	-0.011	0.000	0.000	0.000	0.000
87	C	178	SER	0	-0.021	-0.036	20.827	0.005	0.005	0.000	0.000	0.000	0.000
88	C	179	THR	0	-0.076	-0.056	22.080	0.033	0.033	0.000	0.000	0.000	0.000
89	C	180	SER	0	0.064	0.023	23.300	-0.019	-0.019	0.000	0.000	0.000	0.000
90	C	181	PRO	0	-0.004	0.001	23.299	0.021	0.021	0.000	0.000	0.000	0.000
91	C	182	ASP	-1	-0.889	-0.934	25.979	-0.166	-0.166	0.000	0.000	0.000	0.000
92	C	183	LYS	1	0.791	0.856	28.649	0.166	0.166	0.000	0.000	0.000	0.000
93	C	184	ALA	0	-0.027	-0.002	29.724	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	185	TRP	0	0.015	0.001	29.709	0.012	0.012	0.000	0.000	0.000	0.000
95	C	186	VAL	0	0.031	0.005	33.534	0.005	0.005	0.000	0.000	0.000	0.000
96	C	187	ASN	0	0.037	-0.010	34.729	0.002	0.002	0.000	0.000	0.000	0.000
97	C	188	ASH	0	0.021	0.021	37.786	0.005	0.005	0.000	0.000	0.000	0.000
98	C	189	THR	0	0.032	0.018	35.190	0.008	0.008	0.000	0.000	0.000	0.000
99	C	190	LEU	0	0.002	0.021	34.451	-0.007	-0.007	0.000	0.000	0.000	0.000
100	C	191	LEU	0	-0.029	-0.015	29.646	0.007	0.007	0.000	0.000	0.000	0.000
101	C	192	LYS	1	0.906	0.950	31.779	0.032	0.032	0.000	0.000	0.000	0.000
102	C	193	ILE	0	-0.022	-0.020	26.190	0.009	0.009	0.000	0.000	0.000	0.000
103	C	194	ARG	1	0.919	0.942	28.415	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	195	LEU	0	-0.024	-0.016	23.011	0.004	0.004	0.000	0.000	0.000	0.000
105	C	196	PRO	0	-0.045	0.003	23.846	0.003	0.003	0.000	0.000	0.000	0.000
106	C	197	ALA	0	0.043	-0.007	23.663	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	198	GLY	0	-0.013	0.001	19.508	0.013	0.013	0.000	0.000	0.000	0.000
108	C	199	HIS	0	0.027	0.035	19.844	0.026	0.026	0.000	0.000	0.000	0.000
109	C	200	GLY	0	0.033	-0.013	16.075	0.006	0.006	0.000	0.000	0.000	0.000
110	C	201	GLY	0	0.008	0.006	15.503	-0.032	-0.032	0.000	0.000	0.000	0.000
111	C	202	ARG	1	0.800	0.893	12.906	0.107	0.107	0.000	0.000	0.000	0.000
112	C	203	LEU	0	-0.001	0.006	15.970	-0.023	-0.023	0.000	0.000	0.000	0.000
113	C	204	LEU	0	-0.019	0.003	13.498	-0.093	-0.093	0.000	0.000	0.000	0.000
114	C	213	GLU	-1	-0.839	-0.921	24.559	-0.173	-0.173	0.000	0.000	0.000	0.000
115	C	214	ALA	0	0.025	0.031	22.341	-0.030	-0.030	0.000	0.000	0.000	0.000
116	C	215	GLU	-1	-0.809	-0.874	19.418	-0.313	-0.313	0.000	0.000	0.000	0.000
117	C	216	MET	0	-0.075	-0.012	18.874	-0.019	-0.019	0.000	0.000	0.000	0.000
118	C	217	LEU	0	-0.004	-0.002	14.933	0.031	0.031	0.000	0.000	0.000	0.000
119	C	218	PHE	0	0.020	0.000	16.520	0.006	0.006	0.000	0.000	0.000	0.000
120	C	219	PRO	0	-0.007	0.003	14.615	-0.033	-0.033	0.000	0.000	0.000	0.000
121	C	220	THR	0	-0.090	-0.053	16.333	0.002	0.002	0.000	0.000	0.000	0.000
122	C	221	GLN	0	-0.020	-0.018	17.917	0.052	0.052	0.000	0.000	0.000	0.000
123	C	222	THR	0	-0.036	-0.011	20.289	0.019	0.019	0.000	0.000	0.000	0.000
124	C	223	ARG	1	0.942	0.963	22.643	-0.066	-0.066	0.000	0.000	0.000	0.000
125	C	224	LEU	0	0.027	0.010	26.175	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	225	ARG	1	0.921	0.969	28.742	-0.019	-0.019	0.000	0.000	0.000	0.000
127	C	226	VAL	0	-0.006	0.008	31.989	-0.005	-0.005	0.000	0.000	0.000	0.000
128	C	227	ASP	-1	-0.802	-0.876	33.724	0.002	0.002	0.000	0.000	0.000	0.000
129	C	228	ARG	1	0.841	0.904	36.433	0.025	0.025	0.000	0.000	0.000	0.000
130	C	229	VAL	0	-0.026	-0.003	38.227	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	230	VAL	0	0.001	0.003	40.616	0.003	0.003	0.000	0.000	0.000	0.000
132	C	231	SER	0	0.013	-0.001	42.483	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	232	SER	0	0.033	0.003	44.529	0.002	0.002	0.000	0.000	0.000	0.000
134	C	233	THR	0	-0.028	-0.013	46.068	0.000	0.000	0.000	0.000	0.000	0.000
135	C	234	SER	0	-0.047	-0.011	46.485	0.003	0.003	0.000	0.000	0.000	0.000
136	C	235	GLY	0	0.068	0.032	48.569	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	236	ASP	-1	-0.919	-0.960	44.904	-0.022	-0.022	0.000	0.000	0.000	0.000
138	C	237	PHE	0	-0.033	-0.020	42.443	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	238	ASP	-1	-0.824	-0.934	43.399	-0.044	-0.044	0.000	0.000	0.000	0.000
140	C	239	THR	0	-0.031	-0.014	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	240	LEU	0	-0.040	-0.018	37.773	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	241	LEU	0	0.027	0.013	38.918	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	242	ASN	0	-0.016	0.006	39.361	-0.006	-0.006	0.000	0.000	0.000	0.000
144	C	243	THR	0	-0.095	-0.051	37.078	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	244	ILE	0	-0.049	-0.020	33.906	-0.003	-0.003	0.000	0.000	0.000	0.000
146	C	245	PRO	0	0.041	0.048	32.095	0.001	0.001	0.000	0.000	0.000	0.000
147	C	246	THR	0	-0.010	-0.006	33.918	-0.005	-0.005	0.000	0.000	0.000	0.000
148	C	256	ARG	1	0.946	0.971	38.679	0.079	0.079	0.000	0.000	0.000	0.000
149	C	257	ILE	0	-0.017	-0.007	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	258	LYN	0	-0.016	0.025	41.203	0.004	0.004	0.000	0.000	0.000	0.000
151	C	259	ARG	1	0.874	0.904	39.047	0.050	0.050	0.000	0.000	0.000	0.000
152	C	260	LEU	0	0.024	0.028	38.006	-0.006	-0.006	0.000	0.000	0.000	0.000
153	C	261	ILE	0	-0.054	-0.036	35.143	0.005	0.005	0.000	0.000	0.000	0.000
154	C	262	GLU	-1	-0.746	-0.843	34.378	-0.033	-0.033	0.000	0.000	0.000	0.000
155	C	263	VAL	0	-0.002	-0.004	29.795	0.005	0.005	0.000	0.000	0.000	0.000
156	C	264	SER	0	-0.005	-0.014	29.521	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	265	VAL	0	0.022	0.018	22.800	0.002	0.002	0.000	0.000	0.000	0.000
158	C	266	LEU	0	-0.076	-0.033	24.033	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:68:SER)