FMO DATABASE

FMODB ID: 22ZKR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1607535.393356
FMO2-HF: Nuclear repulsion	1544723.462971
FMO2-HF: Total energy	-62811.930385
FMO2-MP2: Total energy	-62995.509199

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.
-29.803	-13.096	15.157	-9.771	-22.092	-0.041

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 : -0.020 / q_NPA : -0.002

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	-0.004	-0.007	3.030	-1.017	1.563	0.134	-0.884	-1.829	0.001
4	A	5	VAL	0	-0.011	0.005	4.402	0.189	0.302	-0.001	-0.018	-0.093	0.000
5	A	6	LEU	0	-0.021	-0.014	7.635	0.083	0.083	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.023	0.022	8.558	0.318	0.318	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.786	0.888	10.780	-0.404	-0.404	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.000	0.010	13.919	0.075	0.075	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.819	-0.921	16.608	0.229	0.229	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.807	-0.887	18.187	0.203	0.203	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.919	0.959	20.578	-0.157	-0.157	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.012	0.010	14.917	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.016	-0.014	14.757	0.036	0.036	0.000	0.000	0.000	0.000
14	A	15	HIS	0	0.022	0.017	18.426	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.030	0.004	21.656	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.006	-0.019	21.904	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.002	0.011	19.505	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.073	0.037	13.527	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.019	-0.002	15.925	0.014	0.014	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.924	0.946	17.304	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.022	0.004	14.051	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.000	-0.001	12.137	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.898	0.937	13.571	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.019	0.006	15.868	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	26	HIS	0	0.016	0.000	10.439	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.045	-0.006	10.988	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.007	0.010	7.742	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.847	-0.912	6.271	-0.400	-0.400	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.891	0.930	3.781	-0.674	-0.343	0.004	-0.050	-0.285	0.000
30	A	31	ILE	0	0.041	0.035	7.987	0.185	0.185	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.059	-0.037	3.708	-0.444	0.123	0.203	-0.150	-0.621	0.000
32	A	33	VAL	0	0.030	0.020	7.910	0.038	0.038	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.036	-0.027	7.901	0.034	0.034	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.039	-0.001	10.701	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.801	-0.911	13.816	0.257	0.257	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.863	-0.901	15.292	0.150	0.150	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.019	-0.015	14.851	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.109	-0.050	13.066	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.047	-0.043	14.515	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.805	-0.892	18.029	0.124	0.124	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.914	-0.964	19.416	0.100	0.100	0.000	0.000	0.000	0.000
42	A	43	MET	0	0.006	0.022	20.537	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.844	0.886	19.383	-0.215	-0.215	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.803	0.914	12.708	-0.214	-0.214	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.030	-0.031	16.898	0.024	0.024	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.004	0.002	19.182	0.009	0.009	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.020	-0.003	15.785	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.034	-0.027	12.631	0.030	0.030	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.084	-0.040	16.452	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.015	0.009	19.292	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.019	0.000	15.131	0.009	0.009	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.031	-0.009	15.826	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.063	0.012	16.326	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.071	-0.044	16.354	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.016	0.008	11.615	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.792	0.899	8.677	0.035	0.035	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.057	0.025	9.939	0.172	0.172	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.039	-0.016	7.672	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.079	0.040	10.045	0.152	0.152	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.078	-0.036	6.412	-0.173	-0.173	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.106	0.052	9.818	0.055	0.055	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.045	0.018	9.276	0.109	0.109	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.039	0.012	9.419	0.013	0.013	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.895	0.956	7.230	0.069	0.069	0.000	0.000	0.000	0.000
65	A	66	MET	0	0.020	0.012	2.860	-1.364	-1.521	2.080	-0.347	-1.576	0.002
66	A	67	ALA	0	0.053	0.036	4.782	0.063	0.144	-0.001	-0.002	-0.078	0.000
67	A	68	LYS	1	0.922	0.956	6.713	0.034	0.034	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.048	-0.028	2.622	-0.859	-0.470	0.310	-0.152	-0.548	0.001
69	A	70	PHE	0	0.049	0.003	2.259	-6.611	-3.751	4.498	-2.470	-4.888	-0.013
70	A	71	HIS	1	0.878	0.951	3.201	-1.798	-1.639	0.092	0.655	-0.907	-0.003
71	A	72	SER	0	-0.011	0.010	4.419	0.617	0.729	-0.001	-0.011	-0.100	0.000
72	A	73	PRO	0	0.104	0.038	4.703	-1.299	-1.154	-0.001	-0.003	-0.141	0.000
73	A	74	ARG	1	0.877	0.957	6.436	0.886	0.886	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.069	-0.058	2.328	0.303	1.071	1.733	-0.574	-1.927	-0.001
75	A	76	GLU	-1	-0.864	-0.924	2.286	-6.192	-3.177	3.299	-2.714	-3.600	-0.019
76	A	77	GLY	0	0.013	0.016	2.627	-4.118	-2.989	1.188	-0.764	-1.553	0.010
77	A	78	VAL	0	-0.067	-0.040	2.804	-3.002	-1.448	0.254	-0.489	-1.318	-0.003
78	A	79	THR	0	0.029	0.040	2.811	-4.987	-2.916	1.006	-1.520	-1.557	-0.016
79	A	80	ALA	0	-0.046	-0.030	3.024	0.338	1.022	0.354	-0.214	-0.824	0.000
80	A	81	MET	0	0.006	0.016	4.806	-0.541	-0.518	-0.001	-0.006	-0.015	0.000
81	A	82	LEU	0	-0.019	-0.016	4.394	0.216	0.499	0.007	-0.058	-0.232	0.000
82	A	83	LEU	0	-0.024	-0.013	8.344	-0.355	-0.355	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.037	0.009	9.214	0.093	0.093	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.725	-0.833	13.870	0.213	0.213	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.001	-0.006	17.026	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.043	0.012	16.811	0.049	0.049	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.039	0.019	17.256	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.848	-0.907	13.712	0.321	0.321	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.019	-0.005	12.429	0.053	0.053	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.009	0.008	13.581	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.004	-0.014	14.920	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.034	-0.023	7.431	0.015	0.015	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.029	-0.013	11.068	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.882	-0.932	12.572	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.012	0.008	11.314	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.030	-0.015	10.970	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.052	-0.037	5.759	-0.186	-0.186	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.008	0.005	7.096	0.126	0.126	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.007	-0.008	8.686	-0.088	-0.088	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.983	0.989	9.583	0.349	0.349	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.020	-0.010	12.185	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.031	0.014	12.564	0.060	0.060	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.034	-0.007	14.577	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.012	-0.007	16.607	0.047	0.047	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.028	0.015	18.822	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.017	-0.024	20.142	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.055	-0.010	21.042	0.024	0.024	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.817	0.889	23.598	-0.165	-0.165	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.036	0.008	26.717	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.790	-0.879	28.204	0.125	0.125	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.011	-0.016	31.742	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.029	-0.012	28.508	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.777	0.888	24.498	-0.139	-0.139	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.918	0.954	31.109	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.015	-0.015	30.480	0.010	0.010	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.038	-0.012	28.244	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.050	0.013	26.711	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.964	0.976	29.785	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.031	-0.016	25.140	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.026	0.028	23.579	0.015	0.015	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.021	0.014	26.122	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.016	0.006	25.224	0.012	0.012	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.035	-0.002	25.999	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.827	-0.927	27.848	0.064	0.064	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.014	-0.010	22.228	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.733	-0.854	23.036	0.162	0.162	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.001	0.001	23.681	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.907	0.944	25.605	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.005	0.028	20.357	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.015	-0.021	20.093	0.009	0.009	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.808	-0.867	22.294	0.057	0.057	0.000	0.000	0.000	0.000
132	A	133	THR	0	0.003	-0.011	20.248	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.041	-0.028	16.195	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.001	0.001	19.327	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.927	-0.952	22.050	0.031	0.031	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.737	0.863	16.837	-0.069	-0.069	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.001	0.008	17.685	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.060	-0.021	14.867	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.858	0.913	17.137	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.017	0.008	17.258	0.027	0.027	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.799	-0.877	18.093	0.063	0.063	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.003	0.010	19.607	0.027	0.027	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.784	0.877	18.692	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.006	-0.012	20.794	0.038	0.038	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.051	-0.009	20.133	0.019	0.019	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.001	0.000	17.439	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.038	-0.020	19.861	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.784	-0.875	23.085	0.092	0.092	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.056	0.021	23.555	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.013	-0.016	21.500	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.882	-0.926	23.237	0.067	0.067	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.864	-0.932	23.465	0.071	0.071	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.006	-0.023	22.642	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.030	0.023	23.318	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.008	-0.009	25.762	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.016	-0.006	27.020	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.007	-0.003	25.847	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.847	0.884	26.937	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.043	-0.018	31.427	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.017	0.009	32.097	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.039	-0.004	31.416	-0.002	-0.002	0.000	0.000	0.000	0.000

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