FMO DATABASE

FMODB ID: LZ269

Calculation Name: 3FB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FB3

Chain ID: A

ChEMBL ID:

UniProt ID: Q383G8

Base Structure: X-ray

Registration Date: 2023-09-20

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1213053.655492
FMO2-HF: Nuclear repulsion	1157414.70132
FMO2-HF: Total energy	-55638.954171
FMO2-MP2: Total energy	-55798.722364

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-72.601	-64.297	5.598	-6.501	-7.399	0.076

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.884 / q_NPA : -0.959

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	4	GLU	-1	-0.858	-0.923	3.838	24.450	26.741	-0.023	-1.149	-1.118	0.002
4	A	5	LEU	0	-0.066	-0.020	7.080	-1.750	-1.750	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.836	0.876	10.342	-25.161	-25.161	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.017	-0.019	13.338	0.016	0.016	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.008	-0.001	15.899	0.475	0.475	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.964	-0.981	15.947	17.387	17.387	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.917	-0.990	18.575	13.051	13.051	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.009	0.009	16.441	-0.476	-0.476	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.753	-0.836	14.566	22.283	22.283	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.072	-0.021	16.330	0.329	0.329	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.040	0.015	18.256	-0.219	-0.219	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.072	0.038	13.380	-0.302	-0.302	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.025	0.018	15.226	0.821	0.821	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.038	-0.021	16.102	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.934	-0.967	15.428	19.153	19.153	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.049	-0.017	12.089	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.008	-0.014	15.370	-0.186	-0.186	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.023	0.025	18.613	-0.694	-0.694	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.080	-0.049	15.759	-0.479	-0.479	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.100	-0.042	19.165	-0.241	-0.241	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.053	-0.018	21.355	-0.764	-0.764	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.896	-0.948	23.290	12.133	12.133	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.012	-0.004	22.094	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.020	0.000	23.790	0.227	0.227	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.007	-0.007	25.068	0.218	0.218	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.004	0.007	25.464	-0.470	-0.470	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.036	-0.062	25.918	0.396	0.396	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.037	-0.003	25.701	0.171	0.171	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.025	0.008	26.750	0.117	0.117	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.817	-0.871	28.991	10.394	10.394	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.011	-0.001	22.797	0.042	0.042	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.052	0.019	25.477	0.291	0.291	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.049	-0.022	26.805	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.042	0.027	25.964	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.013	-0.003	24.310	0.083	0.083	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.850	-0.919	25.871	10.338	10.338	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.021	-0.015	29.073	-0.251	-0.251	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.901	0.955	22.373	-13.707	-13.707	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.961	0.983	21.913	-13.548	-13.548	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.836	0.905	27.951	-9.696	-9.696	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.027	0.005	29.790	-0.308	-0.308	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.026	-0.008	29.131	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.034	-0.028	23.727	0.184	0.184	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.038	-0.009	20.179	0.094	0.094	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.009	-0.009	17.472	-0.300	-0.300	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.779	0.881	14.953	-19.541	-19.541	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.047	0.008	12.437	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.016	-0.012	7.282	0.214	0.214	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.012	0.011	8.281	-0.443	-0.443	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.075	0.062	2.421	-10.635	-8.057	1.902	-1.946	-2.533	0.027
53	A	54	GLN	0	-0.028	-0.045	4.227	-2.646	-2.264	0.000	-0.051	-0.331	0.000
54	A	55	PRO	0	-0.022	-0.002	4.168	-4.275	-4.109	0.000	-0.028	-0.138	0.000
55	A	56	THR	0	-0.049	-0.044	6.845	-4.317	-4.317	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.038	0.022	8.111	-2.929	-2.929	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.868	0.917	7.859	-34.151	-34.151	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.003	0.006	8.244	4.089	4.089	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.009	-0.007	5.524	-1.317	-1.317	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.024	-0.025	8.931	-0.155	-0.155	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.003	-0.010	11.138	-0.151	-0.151	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.040	0.025	14.691	-0.392	-0.392	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.024	0.026	17.757	0.275	0.275	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.041	-0.014	21.073	-0.351	-0.351	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.070	0.045	23.650	-0.230	-0.230	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.035	-0.021	25.850	-0.176	-0.176	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.048	0.024	29.391	0.041	0.041	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.034	0.012	33.140	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.946	0.972	35.926	-8.991	-8.991	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.081	0.027	38.890	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.000	0.008	40.192	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.911	0.941	38.168	-8.156	-8.156	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.041	0.020	40.343	0.128	0.128	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.035	0.025	40.034	0.011	0.011	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.849	0.927	33.535	-9.041	-9.041	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.025	0.014	32.108	-0.076	-0.076	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.069	-0.035	31.315	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.044	0.032	27.582	0.049	0.049	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.057	-0.038	27.492	-0.437	-0.437	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.005	-0.008	21.162	0.276	0.276	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.905	-0.953	22.936	12.330	12.330	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.887	-0.953	20.844	14.702	14.702	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.051	-0.025	16.708	0.905	0.905	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.013	0.012	15.242	-0.359	-0.359	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.038	-0.028	10.258	1.436	1.436	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.690	-0.814	9.278	27.641	27.641	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.025	-0.031	11.251	1.010	1.010	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.046	-0.030	8.510	-1.264	-1.264	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.014	-0.012	1.984	-24.883	-21.996	3.719	-3.327	-3.279	0.047
90	A	91	ARG	1	0.820	0.919	8.462	-21.559	-21.559	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.005	-0.004	12.000	-0.310	-0.310	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.013	0.004	7.190	-0.682	-0.682	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.021	-0.007	8.323	2.128	2.128	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.035	0.024	6.136	-2.020	-2.020	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.056	0.025	10.050	-1.748	-1.748	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.960	0.965	13.811	-19.901	-19.901	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.001	0.007	10.944	-1.327	-1.327	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.020	0.014	12.409	-1.062	-1.062	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.023	0.018	14.592	-1.282	-1.282	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.002	0.002	16.180	-1.001	-1.001	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.790	-0.862	15.213	18.406	18.406	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.062	0.034	17.327	-1.140	-1.140	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.052	-0.023	20.212	-1.223	-1.223	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.840	-0.900	20.013	13.152	13.152	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.006	0.007	19.050	-0.769	-0.769	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.022	-0.042	22.762	-0.837	-0.837	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.851	0.911	21.935	-14.248	-14.248	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.054	-0.010	24.605	-0.521	-0.521	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.910	0.955	26.609	-11.407	-11.407	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.020	0.017	28.991	-0.408	-0.408	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.038	-0.003	28.487	-0.444	-0.444	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.073	-0.045	31.043	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.918	0.968	30.485	-9.815	-9.815	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.049	0.025	24.508	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.071	-0.040	27.961	-0.194	-0.194	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.034	0.021	22.891	0.310	0.310	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.788	-0.868	26.939	10.454	10.454	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.034	-0.040	25.589	0.793	0.793	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.011	0.008	24.149	-0.529	-0.529	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.862	-0.956	26.830	10.473	10.473	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.951	0.976	23.710	-12.683	-12.683	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.025	-0.007	21.475	0.244	0.244	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.058	0.040	23.079	0.277	0.277	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.014	0.003	23.910	0.112	0.112	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.070	-0.037	16.235	0.244	0.244	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.107	0.039	20.928	0.591	0.591	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.774	-0.867	23.015	11.036	11.036	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.861	0.935	21.043	-14.225	-14.225	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.068	-0.030	18.574	0.423	0.423	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.016	0.012	22.500	0.158	0.158	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.031	-0.028	22.553	-0.417	-0.417	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.822	0.880	26.936	-11.309	-11.309	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.011	0.009	30.292	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.023	-0.023	32.090	-0.416	-0.416	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.957	-0.960	34.987	8.667	8.667	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.928	0.968	34.672	-9.038	-9.038	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.037	-0.029	29.681	-0.316	-0.316	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.031	-0.017	34.359	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.829	0.869	32.641	-9.469	-9.469	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.003	0.003	36.223	-0.203	-0.203	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.805	-0.858	35.388	9.339	9.339	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.006	0.003	37.561	-0.193	-0.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)