FMO DATABASE

FMODB ID: M3KMZ

Calculation Name: 1BLE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BLE

Chain ID: A

ChEMBL ID:

UniProt ID: P26380

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1601425.262518
FMO2-HF: Nuclear repulsion	1538615.365366
FMO2-HF: Total energy	-62809.897152
FMO2-MP2: Total energy	-62993.541092

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:MET)

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

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.
-24.361	-12.011	18.756	-10.348	-20.761	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.016

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	ILE	0	0.011	0.003	3.353	-0.794	1.581	0.012	-0.854	-1.532	0.001
4	A	5	VAL	0	-0.001	0.000	4.800	0.288	0.378	-0.001	-0.008	-0.082	0.000
5	A	6	LEU	0	-0.023	-0.015	7.974	0.128	0.128	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.018	0.023	9.022	0.203	0.203	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.819	0.920	10.839	-0.268	-0.268	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.009	0.001	14.038	0.075	0.075	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.897	-0.985	16.940	0.168	0.168	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.745	-0.847	18.405	0.191	0.191	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.850	0.922	21.072	-0.122	-0.122	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.006	0.006	15.376	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.006	0.016	15.185	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	HIS	0	0.021	0.021	18.734	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.005	-0.007	21.844	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.003	-0.018	22.036	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.048	0.026	19.283	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.083	0.036	14.111	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.014	0.004	15.837	0.018	0.018	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.916	0.958	17.271	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.006	-0.014	14.028	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.012	0.009	12.224	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.882	0.931	13.767	-0.188	-0.188	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.027	-0.004	15.995	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	26	HIS	0	0.054	0.029	10.626	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.058	-0.011	11.425	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.023	-0.010	8.078	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.893	-0.946	7.172	0.101	0.101	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.857	0.907	3.926	-1.852	-1.554	0.002	-0.046	-0.255	0.000
30	A	31	ILE	0	0.039	0.030	7.627	0.147	0.147	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.057	-0.037	4.281	-0.119	0.273	0.042	-0.097	-0.337	0.000
32	A	33	VAL	0	0.011	0.018	8.255	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.040	-0.029	8.338	0.105	0.105	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.030	0.007	11.053	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.842	-0.937	14.380	0.263	0.263	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.881	-0.931	15.977	0.174	0.174	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.024	-0.027	15.652	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.090	-0.046	13.662	0.012	0.012	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.045	-0.018	15.535	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.875	-0.923	18.725	0.147	0.147	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.924	-0.966	20.277	0.161	0.161	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.031	-0.010	21.422	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.899	0.926	20.351	-0.219	-0.219	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.970	0.993	13.026	-0.384	-0.384	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.039	-0.030	17.508	0.039	0.039	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.021	0.005	19.398	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.023	0.017	16.239	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.050	-0.046	13.179	0.025	0.025	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.034	-0.005	16.710	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.014	0.016	19.518	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.011	-0.006	15.411	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.024	-0.011	16.107	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.055	0.025	16.348	0.034	0.034	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.066	-0.035	16.488	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.013	-0.013	11.675	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.906	0.978	9.048	-0.414	-0.414	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.075	0.032	10.271	0.152	0.152	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.074	-0.034	8.176	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.077	0.037	10.247	0.158	0.158	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.091	-0.037	6.736	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.126	0.058	10.096	0.026	0.026	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.063	0.035	9.798	0.119	0.119	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.044	0.021	10.174	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.905	0.955	7.180	-0.189	-0.189	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.036	0.036	2.978	-1.100	-0.990	1.442	-0.283	-1.270	0.001
66	A	67	ALA	0	0.061	0.040	5.091	-0.093	-0.040	-0.001	0.000	-0.052	0.000
67	A	68	LYS	1	0.908	0.950	6.820	-0.150	-0.150	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.077	-0.059	2.684	-0.802	-0.410	0.211	-0.123	-0.480	0.001
69	A	70	PHE	0	0.012	-0.003	2.012	-5.509	-3.655	6.207	-2.770	-5.291	-0.012
70	A	71	HIS	1	0.906	0.960	2.880	-4.401	-2.773	0.541	-0.583	-1.586	-0.011
71	A	72	SER	0	-0.061	-0.016	4.773	0.600	0.724	-0.001	-0.007	-0.116	0.000
72	A	73	PRO	0	0.099	0.030	4.568	-1.115	-0.949	-0.001	-0.006	-0.158	0.000
73	A	74	ARG	1	0.902	0.975	6.227	0.439	0.439	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.052	-0.062	2.080	2.067	-0.855	8.230	-1.745	-3.564	0.000
75	A	76	GLU	-1	-0.863	-0.928	2.879	-3.173	-0.525	0.441	-1.273	-1.816	-0.009
76	A	77	GLY	0	0.004	0.009	2.938	-2.538	-1.478	0.101	-0.552	-0.610	0.001
77	A	78	VAL	0	-0.081	-0.021	2.186	-2.354	-0.809	1.090	-0.723	-1.912	-0.002
78	A	79	THR	0	0.029	0.051	3.144	-4.207	-2.419	0.328	-1.114	-1.003	-0.009
79	A	80	ALA	0	-0.060	-0.040	3.385	0.731	1.328	0.115	-0.143	-0.569	0.000
80	A	81	MET	0	0.007	0.022	4.850	-0.762	-0.756	-0.001	-0.005	0.001	0.000
81	A	82	LEU	0	-0.007	-0.008	5.103	0.343	0.489	-0.001	-0.016	-0.129	0.000
82	A	83	LEU	0	0.000	-0.002	8.703	-0.315	-0.315	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.012	-0.006	9.748	0.112	0.112	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.774	-0.893	14.381	0.203	0.203	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.002	-0.003	17.409	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.077	0.021	17.189	0.030	0.030	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.033	0.014	18.060	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.859	-0.912	14.582	0.228	0.228	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.053	-0.026	12.682	0.028	0.028	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.018	0.009	13.585	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.020	-0.003	15.327	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.052	-0.038	8.096	0.023	0.023	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.011	-0.008	10.932	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-1.014	-0.986	12.465	-0.150	-0.150	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.007	-0.001	11.367	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.047	-0.024	10.798	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.072	-0.037	5.402	-0.321	-0.321	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.015	0.006	6.449	0.230	0.230	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.046	0.008	7.857	-0.237	-0.237	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.965	0.980	9.777	0.797	0.797	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.027	-0.010	12.348	0.060	0.060	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.058	0.032	12.775	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.037	-0.019	14.688	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.028	0.002	16.612	0.049	0.049	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.001	-0.002	19.244	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.011	-0.007	20.451	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.056	-0.010	21.731	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.902	0.943	24.090	-0.134	-0.134	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.022	-0.001	27.022	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.904	-0.967	28.803	0.102	0.102	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.017	-0.013	32.021	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.027	0.007	29.271	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.804	0.917	24.900	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.991	0.986	31.305	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.032	-0.021	31.107	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.029	-0.012	28.859	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.018	0.007	26.898	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.946	0.965	29.953	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.007	-0.002	25.843	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.033	0.043	23.933	0.012	0.012	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.018	0.011	26.539	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.010	0.011	25.654	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.054	0.029	26.673	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.893	-0.972	28.566	0.023	0.023	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.001	-0.004	24.371	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.775	-0.898	23.449	0.090	0.090	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.000	-0.002	24.050	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.976	0.995	25.788	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.040	0.029	20.619	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.030	-0.006	20.346	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.876	-0.923	22.327	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.019	-0.019	19.815	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.033	-0.013	16.376	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.016	-0.008	18.890	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.921	-0.948	21.553	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.813	0.914	16.631	0.124	0.124	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.003	0.001	17.492	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.072	-0.024	14.767	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.953	0.988	16.733	0.152	0.152	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.013	-0.006	17.266	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.845	-0.912	18.409	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.036	0.007	20.199	0.022	0.022	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.833	0.895	18.572	0.017	0.017	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.011	-0.008	20.535	0.028	0.028	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.013	0.007	20.120	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.012	-0.011	17.785	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.020	-0.024	20.106	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.837	-0.884	23.386	0.042	0.042	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.018	-0.012	23.771	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.042	-0.030	21.490	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.909	-0.941	23.489	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.860	-0.946	23.796	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.016	-0.002	22.995	0.010	0.010	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.046	0.022	23.392	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.024	-0.008	25.977	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.005	-0.009	27.283	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.004	-0.001	25.833	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.891	0.923	28.039	0.034	0.034	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.042	-0.018	31.420	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.042	0.000	31.793	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.067	-0.021	31.701	0.000	0.000	0.000	0.000	0.000	0.000

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