FMO DATABASE

FMODB ID: 76N2K

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1475010.979144
FMO2-HF: Nuclear repulsion	1413848.477252
FMO2-HF: Total energy	-61162.501893
FMO2-MP2: Total energy	-61343.957271

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.
-27.461	-35.798	33.83	-15.215	-10.277	-0.064

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 : -0.020 / q_NPA : -0.035

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	0.101	0.059	2.751	-5.052	-1.210	0.840	-2.171	-2.511	0.014
4	C	71	ASP	-1	-0.811	-0.858	1.609	-29.792	-44.445	32.821	-11.963	-6.205	-0.083
5	C	72	GLU	-1	-0.846	-0.922	3.786	-2.008	-1.383	0.001	-0.157	-0.469	0.000
6	C	73	ALA	0	-0.051	-0.004	5.991	1.080	1.080	0.000	0.000	0.000	0.000
7	C	74	LEU	0	0.027	0.009	7.168	0.367	0.367	0.000	0.000	0.000	0.000
8	C	75	ARG	1	0.860	0.920	4.633	3.996	4.079	-0.001	-0.004	-0.077	0.000
9	C	76	TYR	0	0.012	0.007	9.816	0.298	0.298	0.000	0.000	0.000	0.000
10	C	77	TYR	0	0.048	0.029	11.617	0.265	0.265	0.000	0.000	0.000	0.000
11	C	78	SER	0	0.012	-0.020	12.791	0.150	0.150	0.000	0.000	0.000	0.000
12	C	79	ALA	0	-0.013	0.014	14.426	0.059	0.059	0.000	0.000	0.000	0.000
13	C	80	GLN	0	-0.058	-0.033	15.948	0.015	0.015	0.000	0.000	0.000	0.000
14	C	81	GLY	0	-0.004	0.005	15.952	0.073	0.073	0.000	0.000	0.000	0.000
15	C	82	TYR	0	0.011	0.008	16.931	0.085	0.085	0.000	0.000	0.000	0.000
16	C	83	THR	0	0.023	0.005	18.022	0.052	0.052	0.000	0.000	0.000	0.000
17	C	84	LEU	0	-0.004	0.013	19.317	0.041	0.041	0.000	0.000	0.000	0.000
18	C	85	LEU	0	0.004	0.000	15.063	0.039	0.039	0.000	0.000	0.000	0.000
19	C	86	ASN	0	0.000	-0.022	18.351	0.072	0.072	0.000	0.000	0.000	0.000
20	C	87	ASN	0	-0.074	-0.037	21.402	0.039	0.039	0.000	0.000	0.000	0.000
21	C	88	TYR	0	-0.001	0.005	19.311	0.019	0.019	0.000	0.000	0.000	0.000
22	C	89	LEU	0	0.003	0.004	17.820	0.017	0.017	0.000	0.000	0.000	0.000
23	C	90	ARG	1	0.803	0.886	22.503	0.167	0.167	0.000	0.000	0.000	0.000
24	C	91	ASP	-1	-0.897	-0.929	26.023	-0.057	-0.057	0.000	0.000	0.000	0.000
25	C	92	ARG	1	0.893	0.955	27.349	0.108	0.108	0.000	0.000	0.000	0.000
26	C	93	PRO	0	-0.022	-0.016	28.185	-0.004	-0.004	0.000	0.000	0.000	0.000
27	C	94	TYR	0	0.025	0.012	24.059	-0.007	-0.007	0.000	0.000	0.000	0.000
28	C	95	LYS	1	0.829	0.884	25.837	0.255	0.255	0.000	0.000	0.000	0.000
29	C	96	GLN	0	0.010	-0.006	25.473	-0.017	-0.017	0.000	0.000	0.000	0.000
30	C	97	ARG	1	0.799	0.839	24.029	0.171	0.171	0.000	0.000	0.000	0.000
31	C	98	GLU	-1	-0.736	-0.848	22.174	-0.275	-0.275	0.000	0.000	0.000	0.000
32	C	99	ALA	0	-0.005	-0.001	20.323	-0.039	-0.039	0.000	0.000	0.000	0.000
33	C	100	ILE	0	0.040	0.028	19.760	-0.015	-0.015	0.000	0.000	0.000	0.000
34	C	101	ASP	-1	-0.784	-0.865	20.151	-0.241	-0.241	0.000	0.000	0.000	0.000
35	C	102	THR	0	-0.040	0.000	15.620	-0.065	-0.065	0.000	0.000	0.000	0.000
36	C	103	LEU	0	-0.027	-0.023	15.587	-0.057	-0.057	0.000	0.000	0.000	0.000
37	C	104	LEU	0	0.032	0.023	15.815	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	105	SER	0	-0.062	-0.047	15.898	-0.048	-0.048	0.000	0.000	0.000	0.000
39	C	106	ARG	1	0.901	0.959	9.006	1.352	1.352	0.000	0.000	0.000	0.000
40	C	107	SER	0	-0.005	0.001	11.201	-0.067	-0.067	0.000	0.000	0.000	0.000
41	C	108	TYR	0	-0.141	-0.113	8.824	-0.019	-0.019	0.000	0.000	0.000	0.000
42	C	109	LEU	0	-0.021	-0.005	13.932	0.064	0.064	0.000	0.000	0.000	0.000
43	C	110	ASN	0	-0.041	-0.034	16.001	-0.060	-0.060	0.000	0.000	0.000	0.000
44	C	111	ASP	-1	-0.867	-0.918	19.108	-0.061	-0.061	0.000	0.000	0.000	0.000
45	C	112	GLU	-1	-0.892	-0.908	22.240	-0.136	-0.136	0.000	0.000	0.000	0.000
46	C	125	ALA	0	0.029	0.005	12.704	-0.019	-0.019	0.000	0.000	0.000	0.000
47	C	126	TYR	0	0.037	0.006	11.416	0.035	0.035	0.000	0.000	0.000	0.000
48	C	127	VAL	0	0.025	0.011	11.447	-0.060	-0.060	0.000	0.000	0.000	0.000
49	C	128	ALA	0	0.070	0.036	11.694	-0.042	-0.042	0.000	0.000	0.000	0.000
50	C	129	ASP	-1	-0.770	-0.869	6.281	0.802	0.802	0.000	0.000	0.000	0.000
51	C	130	VAL	0	-0.027	-0.011	7.209	-0.083	-0.083	0.000	0.000	0.000	0.000
52	C	131	GLU	-1	-0.819	-0.887	9.402	-0.064	-0.064	0.000	0.000	0.000	0.000
53	C	132	ALA	0	-0.011	0.001	6.414	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	133	GLY	0	-0.005	-0.011	5.332	-0.026	-0.026	0.000	0.000	0.000	0.000
55	C	134	LEU	0	-0.017	-0.009	6.275	-0.268	-0.268	0.000	0.000	0.000	0.000
56	C	135	ALA	0	0.010	0.002	9.678	-0.011	-0.011	0.000	0.000	0.000	0.000
57	C	136	LYS	1	0.822	0.895	2.621	1.950	3.716	0.169	-0.920	-1.015	0.005
58	C	137	LEU	0	-0.013	0.005	8.341	-0.150	-0.150	0.000	0.000	0.000	0.000
59	C	138	PRO	0	-0.012	-0.020	10.387	0.166	0.166	0.000	0.000	0.000	0.000
60	C	139	ALA	0	-0.006	0.005	13.690	-0.025	-0.025	0.000	0.000	0.000	0.000
61	C	140	SER	0	0.021	-0.008	16.265	-0.019	-0.019	0.000	0.000	0.000	0.000
62	C	141	PRO	0	-0.069	-0.032	19.728	0.012	0.012	0.000	0.000	0.000	0.000
63	C	142	GLU	-1	-0.804	-0.903	22.159	-0.107	-0.107	0.000	0.000	0.000	0.000
64	C	143	LEU	0	-0.032	-0.006	21.819	0.002	0.002	0.000	0.000	0.000	0.000
65	C	144	SER	0	-0.006	-0.011	24.955	0.009	0.009	0.000	0.000	0.000	0.000
66	C	145	PHE	0	-0.028	-0.034	27.631	0.011	0.011	0.000	0.000	0.000	0.000
67	C	146	VAL	0	0.004	0.023	23.418	-0.010	-0.010	0.000	0.000	0.000	0.000
68	C	147	TYR	0	0.020	-0.001	26.825	0.019	0.019	0.000	0.000	0.000	0.000
69	C	148	ARG	1	0.864	0.921	25.459	0.105	0.105	0.000	0.000	0.000	0.000
70	C	149	GLY	0	-0.001	0.026	29.137	0.012	0.012	0.000	0.000	0.000	0.000
71	C	150	LEU	0	-0.032	-0.025	30.496	-0.009	-0.009	0.000	0.000	0.000	0.000
72	C	151	ALA	0	-0.013	-0.017	32.969	0.008	0.008	0.000	0.000	0.000	0.000
73	C	164	PHE	0	0.066	0.002	30.137	0.000	0.000	0.000	0.000	0.000	0.000
74	C	165	THR	0	0.012	-0.004	35.918	0.000	0.000	0.000	0.000	0.000	0.000
75	C	166	GLY	0	0.014	0.025	38.841	0.002	0.002	0.000	0.000	0.000	0.000
76	C	167	VAL	0	0.016	-0.004	38.161	0.000	0.000	0.000	0.000	0.000	0.000
77	C	168	GLY	0	-0.005	0.003	36.990	0.003	0.003	0.000	0.000	0.000	0.000
78	C	169	ASN	0	-0.066	-0.037	35.427	0.001	0.001	0.000	0.000	0.000	0.000
79	C	170	ILE	0	0.005	-0.006	29.555	0.000	0.000	0.000	0.000	0.000	0.000
80	C	171	VAL	0	-0.001	0.016	29.698	0.002	0.002	0.000	0.000	0.000	0.000
81	C	172	VAL	0	-0.009	-0.016	26.067	0.004	0.004	0.000	0.000	0.000	0.000
82	C	173	GLU	-1	-0.781	-0.863	22.724	-0.127	-0.127	0.000	0.000	0.000	0.000
83	C	174	PRO	0	0.000	0.000	22.684	0.006	0.006	0.000	0.000	0.000	0.000
84	C	175	GLY	0	0.063	0.029	20.371	0.000	0.000	0.000	0.000	0.000	0.000
85	C	176	PHE	0	0.000	-0.017	13.439	0.016	0.016	0.000	0.000	0.000	0.000
86	C	177	MET	0	-0.048	-0.015	18.868	-0.005	-0.005	0.000	0.000	0.000	0.000
87	C	178	SER	0	-0.027	-0.039	20.648	0.003	0.003	0.000	0.000	0.000	0.000
88	C	179	THR	0	-0.078	-0.062	21.748	0.038	0.038	0.000	0.000	0.000	0.000
89	C	180	SER	0	0.056	0.018	23.014	-0.020	-0.020	0.000	0.000	0.000	0.000
90	C	181	PRO	0	-0.003	-0.002	23.212	0.022	0.022	0.000	0.000	0.000	0.000
91	C	182	ASP	-1	-0.855	-0.918	26.128	-0.172	-0.172	0.000	0.000	0.000	0.000
92	C	183	LYS	1	0.799	0.861	28.572	0.171	0.171	0.000	0.000	0.000	0.000
93	C	184	ALA	0	-0.036	-0.006	29.703	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	185	TRP	0	-0.029	-0.027	29.625	0.016	0.016	0.000	0.000	0.000	0.000
95	C	186	VAL	0	0.025	0.004	33.174	0.004	0.004	0.000	0.000	0.000	0.000
96	C	187	ASN	0	0.037	0.016	34.425	0.004	0.004	0.000	0.000	0.000	0.000
97	C	188	ASH	0	0.008	0.014	37.259	0.005	0.005	0.000	0.000	0.000	0.000
98	C	189	THR	0	0.039	0.021	34.932	0.009	0.009	0.000	0.000	0.000	0.000
99	C	190	LEU	0	0.001	0.011	34.192	-0.008	-0.008	0.000	0.000	0.000	0.000
100	C	191	LEU	0	-0.022	-0.003	29.342	0.008	0.008	0.000	0.000	0.000	0.000
101	C	192	LYS	1	0.891	0.937	31.363	0.034	0.034	0.000	0.000	0.000	0.000
102	C	193	ILE	0	-0.019	-0.018	25.890	0.010	0.010	0.000	0.000	0.000	0.000
103	C	194	ARG	1	0.918	0.944	27.770	0.002	0.002	0.000	0.000	0.000	0.000
104	C	195	LEU	0	-0.031	-0.015	22.566	0.003	0.003	0.000	0.000	0.000	0.000
105	C	196	PRO	0	-0.027	0.005	23.488	0.004	0.004	0.000	0.000	0.000	0.000
106	C	197	ALA	0	0.041	-0.004	23.404	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	198	GLY	0	-0.006	-0.005	19.533	0.011	0.011	0.000	0.000	0.000	0.000
108	C	199	HIS	0	-0.013	0.016	19.123	0.022	0.022	0.000	0.000	0.000	0.000
109	C	200	GLY	0	0.044	0.009	16.009	0.006	0.006	0.000	0.000	0.000	0.000
110	C	201	GLY	0	0.011	0.010	15.476	-0.033	-0.033	0.000	0.000	0.000	0.000
111	C	202	ARG	1	0.759	0.863	12.628	0.128	0.128	0.000	0.000	0.000	0.000
112	C	203	LEU	0	0.025	0.014	15.906	-0.012	-0.012	0.000	0.000	0.000	0.000
113	C	204	LEU	0	-0.032	-0.005	13.363	-0.096	-0.096	0.000	0.000	0.000	0.000
114	C	213	GLU	-1	-0.818	-0.896	25.197	-0.173	-0.173	0.000	0.000	0.000	0.000
115	C	214	ALA	0	0.025	0.022	22.370	-0.033	-0.033	0.000	0.000	0.000	0.000
116	C	215	GLU	-1	-0.817	-0.872	19.066	-0.332	-0.332	0.000	0.000	0.000	0.000
117	C	216	MET	0	-0.068	-0.021	18.871	-0.009	-0.009	0.000	0.000	0.000	0.000
118	C	217	LEU	0	-0.014	0.014	14.793	0.027	0.027	0.000	0.000	0.000	0.000
119	C	218	PHE	0	0.015	0.000	16.672	0.007	0.007	0.000	0.000	0.000	0.000
120	C	219	PRO	0	0.006	0.002	14.545	-0.037	-0.037	0.000	0.000	0.000	0.000
121	C	220	THR	0	-0.051	-0.029	16.186	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	221	GLN	0	-0.045	-0.029	17.488	0.051	0.051	0.000	0.000	0.000	0.000
123	C	222	THR	0	-0.019	-0.009	19.655	0.021	0.021	0.000	0.000	0.000	0.000
124	C	223	ARG	1	0.908	0.943	22.094	-0.057	-0.057	0.000	0.000	0.000	0.000
125	C	224	LEU	0	0.019	0.002	25.708	0.000	0.000	0.000	0.000	0.000	0.000
126	C	225	ARG	1	0.888	0.942	28.469	-0.011	-0.011	0.000	0.000	0.000	0.000
127	C	226	VAL	0	-0.004	0.005	31.785	-0.006	-0.006	0.000	0.000	0.000	0.000
128	C	227	ASP	-1	-0.773	-0.842	33.271	0.000	0.000	0.000	0.000	0.000	0.000
129	C	228	ARG	1	0.788	0.862	36.011	0.027	0.027	0.000	0.000	0.000	0.000
130	C	229	VAL	0	-0.013	-0.003	37.640	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	230	VAL	0	0.002	0.010	40.133	0.003	0.003	0.000	0.000	0.000	0.000
132	C	231	SER	0	0.031	0.005	41.977	-0.004	-0.004	0.000	0.000	0.000	0.000
133	C	232	SER	0	0.013	-0.007	44.365	0.002	0.002	0.000	0.000	0.000	0.000
134	C	233	THR	0	-0.016	-0.007	45.848	0.000	0.000	0.000	0.000	0.000	0.000
135	C	234	SER	0	-0.010	0.010	46.189	0.003	0.003	0.000	0.000	0.000	0.000
136	C	235	GLY	0	0.055	0.016	47.902	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	236	ASP	-1	-0.843	-0.910	44.328	-0.024	-0.024	0.000	0.000	0.000	0.000
138	C	237	PHE	0	-0.061	-0.021	42.062	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	238	ASP	-1	-0.826	-0.927	43.062	-0.046	-0.046	0.000	0.000	0.000	0.000
140	C	239	THR	0	-0.011	-0.006	43.594	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	240	LEU	0	-0.035	-0.009	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	241	LEU	0	0.030	0.017	38.688	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	242	ASN	0	-0.030	-0.007	39.087	-0.007	-0.007	0.000	0.000	0.000	0.000
144	C	243	THR	0	-0.093	-0.057	36.833	0.001	0.001	0.000	0.000	0.000	0.000
145	C	244	ILE	0	-0.040	-0.022	33.830	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	245	PRO	0	0.049	0.048	32.032	0.001	0.001	0.000	0.000	0.000	0.000
147	C	246	THR	0	-0.016	-0.011	33.782	-0.005	-0.005	0.000	0.000	0.000	0.000
148	C	256	ARG	1	0.920	0.954	38.391	0.083	0.083	0.000	0.000	0.000	0.000
149	C	257	ILE	0	0.008	0.012	39.518	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	258	LYN	0	-0.029	0.015	41.232	0.004	0.004	0.000	0.000	0.000	0.000
151	C	259	ARG	1	0.865	0.898	38.585	0.054	0.054	0.000	0.000	0.000	0.000
152	C	260	LEU	0	0.018	0.031	37.611	-0.006	-0.006	0.000	0.000	0.000	0.000
153	C	261	ILE	0	-0.039	-0.030	34.709	0.005	0.005	0.000	0.000	0.000	0.000
154	C	262	GLU	-1	-0.757	-0.849	34.157	-0.037	-0.037	0.000	0.000	0.000	0.000
155	C	263	VAL	0	-0.022	-0.014	29.533	0.005	0.005	0.000	0.000	0.000	0.000
156	C	264	SER	0	0.000	-0.015	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	265	VAL	0	0.023	0.017	22.334	0.004	0.004	0.000	0.000	0.000	0.000
158	C	266	LEU	0	-0.060	-0.016	23.650	0.015	0.015	0.000	0.000	0.000	0.000

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