FMO DATABASE

FMODB ID: R5318

Calculation Name: 1BL0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BL0

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACH5

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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1027314.672179
FMO2-HF: Nuclear repulsion	978861.180094
FMO2-HF: Total energy	-48453.492084
FMO2-MP2: Total energy	-48595.153124

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:9:ASP)

Summations of interaction energy for fragment #1(A:9: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.
-157.944	-154.116	28.341	-15.277	-16.892	0.125

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.829 / q_NPA : -0.914

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

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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	11	ILE	0	0.025	0.019	3.874	-5.461	-3.632	0.003	-0.785	-1.047	0.001
4	A	12	THR	0	-0.005	-0.002	2.829	-3.791	-3.059	0.422	-0.348	-0.805	0.000
5	A	13	ILE	0	-0.015	-0.020	2.943	-3.635	-2.720	0.141	-0.308	-0.748	-0.001
6	A	14	HIS	0	0.006	-0.013	5.469	-4.938	-4.938	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.021	0.034	7.960	-2.041	-2.041	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.061	-0.041	7.899	-1.876	-1.876	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.020	-0.013	8.860	-1.608	-1.608	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.854	-0.922	11.450	18.843	18.843	0.000	0.000	0.000	0.000
11	A	19	TRP	0	-0.003	-0.007	13.134	-1.043	-1.043	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.047	-0.021	11.781	-0.995	-0.995	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.769	-0.860	15.409	15.364	15.364	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.920	-0.943	17.705	14.163	14.163	0.000	0.000	0.000	0.000
15	A	23	ASN	0	-0.121	-0.070	17.866	-0.996	-0.996	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.070	-0.061	17.964	-0.780	-0.780	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.755	-0.875	21.066	10.679	10.679	0.000	0.000	0.000	0.000
18	A	26	SER	0	-0.015	0.016	23.942	-0.488	-0.488	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.009	0.025	21.211	-0.203	-0.203	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.062	0.022	22.861	0.370	0.370	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.038	-0.019	17.902	0.025	0.025	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.052	0.041	17.718	0.784	0.784	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.702	-0.871	13.693	20.337	20.337	0.000	0.000	0.000	0.000
24	A	32	LYS	1	0.794	0.890	15.494	-15.620	-15.620	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.000	-0.005	18.089	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	34	SER	0	0.073	0.041	12.338	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.773	-0.867	12.436	20.292	20.292	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.862	0.933	12.888	-15.348	-15.348	0.000	0.000	0.000	0.000
29	A	37	SER	0	-0.009	0.005	12.078	-0.836	-0.836	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.035	0.022	8.871	1.715	1.715	0.000	0.000	0.000	0.000
31	A	39	TYR	0	0.017	0.012	5.315	0.415	0.415	0.000	0.000	0.000	0.000
32	A	40	SER	0	0.029	0.016	10.146	-0.453	-0.453	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.870	0.917	10.432	-16.355	-16.355	0.000	0.000	0.000	0.000
34	A	42	TRP	0	0.057	0.017	10.718	1.685	1.685	0.000	0.000	0.000	0.000
35	A	43	HIS	0	-0.044	-0.020	4.603	-1.090	-0.958	-0.001	-0.007	-0.125	0.000
36	A	44	LEU	0	0.055	0.021	6.342	5.635	5.635	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.038	-0.046	7.067	2.410	2.410	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.909	0.969	6.293	-33.636	-33.636	0.000	0.000	0.000	0.000
39	A	47	MET	0	-0.013	0.013	2.362	-12.486	-9.135	3.716	-2.884	-4.183	0.036
40	A	48	PHE	0	0.071	0.028	3.868	-2.261	-2.108	0.003	-0.015	-0.141	0.001
41	A	49	LYS	1	0.855	0.939	6.174	-25.678	-25.678	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.726	0.839	1.718	-118.585	-122.599	20.292	-8.920	-7.358	0.111
43	A	51	GLU	-1	-0.821	-0.907	2.363	59.442	60.172	3.765	-2.010	-2.485	-0.023
44	A	52	THR	0	0.014	0.001	5.410	-4.954	-4.954	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.003	0.013	8.866	-2.793	-2.793	0.000	0.000	0.000	0.000
46	A	54	HIS	0	-0.008	-0.009	11.002	-1.960	-1.960	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.030	-0.035	10.893	2.504	2.504	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.002	0.020	9.970	-1.480	-1.480	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.077	0.035	12.374	-1.098	-1.098	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.065	-0.032	15.670	-0.555	-0.555	0.000	0.000	0.000	0.000
51	A	59	TYR	0	0.001	0.002	13.586	-0.716	-0.716	0.000	0.000	0.000	0.000
52	A	60	ILE	0	0.056	0.030	14.315	-0.975	-0.975	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.927	0.967	17.082	-14.703	-14.703	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.011	-0.027	18.672	-0.885	-0.885	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.863	0.908	16.804	-15.237	-15.237	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.792	0.891	20.036	-13.915	-13.915	0.000	0.000	0.000	0.000
57	A	65	MET	0	-0.088	-0.022	22.735	-0.808	-0.808	0.000	0.000	0.000	0.000
58	A	66	THR	0	0.006	0.005	21.831	-0.474	-0.474	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.798	-0.887	22.995	11.431	11.431	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.016	-0.009	25.327	-0.511	-0.511	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.023	-0.011	27.839	-0.437	-0.437	0.000	0.000	0.000	0.000
62	A	70	GLN	0	0.023	0.004	25.439	-0.459	-0.459	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.814	0.916	26.923	-11.267	-11.267	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.102	-0.029	31.500	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.845	0.924	32.880	-8.847	-8.847	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.850	-0.922	32.532	8.785	8.785	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.036	-0.028	34.585	-0.152	-0.152	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.014	-0.018	36.546	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.760	-0.842	32.852	9.098	9.098	0.000	0.000	0.000	0.000
70	A	78	PRO	0	0.029	0.020	36.503	0.078	0.078	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.039	-0.009	35.001	0.155	0.155	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.024	-0.005	34.415	0.235	0.235	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.022	-0.001	33.434	0.228	0.228	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.009	0.004	30.984	0.253	0.253	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.054	-0.034	30.076	0.376	0.376	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.918	-0.955	29.720	9.199	9.199	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.810	0.884	28.390	-9.851	-9.851	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.019	0.004	24.112	0.155	0.155	0.000	0.000	0.000	0.000
79	A	87	GLY	0	-0.004	0.009	25.336	0.536	0.536	0.000	0.000	0.000	0.000
80	A	88	PHE	0	-0.079	-0.050	24.665	0.306	0.306	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.879	-0.945	29.046	9.864	9.864	0.000	0.000	0.000	0.000
82	A	90	SER	0	0.022	0.015	32.033	-0.283	-0.283	0.000	0.000	0.000	0.000
83	A	91	GLN	0	0.107	0.046	33.281	0.265	0.265	0.000	0.000	0.000	0.000
84	A	92	GLN	0	0.020	0.012	34.839	0.269	0.269	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.032	-0.012	29.534	0.134	0.134	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.041	0.047	28.944	0.301	0.301	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.033	-0.035	30.846	0.096	0.096	0.000	0.000	0.000	0.000
88	A	96	ARG	1	0.950	0.973	30.695	-9.760	-9.760	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.047	-0.036	25.914	0.223	0.223	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.085	0.023	28.104	0.228	0.228	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.817	0.919	29.666	-9.345	-9.345	0.000	0.000	0.000	0.000
92	A	100	ASN	0	-0.050	-0.042	28.683	-0.329	-0.329	0.000	0.000	0.000	0.000
93	A	101	TYR	0	-0.018	0.004	22.102	0.454	0.454	0.000	0.000	0.000	0.000
94	A	102	PHE	0	0.034	0.008	26.955	0.096	0.096	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.861	-0.902	30.226	9.472	9.472	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.030	-0.016	33.168	-0.393	-0.393	0.000	0.000	0.000	0.000
97	A	105	PRO	0	-0.008	-0.018	33.813	0.183	0.183	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.044	0.028	32.676	-0.165	-0.165	0.000	0.000	0.000	0.000
99	A	107	HIS	0	0.082	0.031	34.737	0.120	0.120	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.953	0.980	38.290	-7.918	-7.918	0.000	0.000	0.000	0.000
101	A	109	TYR	0	0.000	0.001	31.334	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	110	ARG	1	0.850	0.926	36.008	-8.294	-8.294	0.000	0.000	0.000	0.000
103	A	111	MET	0	-0.076	-0.029	37.325	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.019	-0.018	38.587	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	113	ASN	0	0.026	0.008	38.249	0.140	0.140	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.001	-0.003	38.126	0.101	0.101	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.066	-0.026	34.364	0.247	0.247	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.043	0.031	33.129	0.036	0.036	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.836	-0.916	26.229	11.186	11.186	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.035	-0.020	27.557	0.490	0.490	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.808	0.863	25.422	-10.420	-10.420	0.000	0.000	0.000	0.000
112	A	120	PHE	0	0.028	0.031	24.178	0.390	0.390	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.017	0.001	16.665	0.345	0.345	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.014	-0.017	18.974	0.110	0.110	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.008	0.000	16.638	0.767	0.767	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.014	0.024	11.896	1.258	1.258	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)