FMO DATABASE

FMODB ID: 98RQ2

Calculation Name: 3BOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BOQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LLB8

Base Structure: X-ray

Registration Date: 2023-09-23

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1052756.556579
FMO2-HF: Nuclear repulsion	1000681.338119
FMO2-HF: Total energy	-52075.218461
FMO2-MP2: Total energy	-52226.016518

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
48.463	52.515	3.639	-3.238	-4.454	-0.022

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.962 / q_NPA : 0.968

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	9	ASP	-1	-0.813	-0.914	3.831	-35.467	-33.452	-0.005	-0.907	-1.104	0.003
4	A	10	ARG	1	0.983	0.985	6.095	25.350	25.350	0.000	0.000	0.000	0.000
5	A	11	GLN	0	0.024	0.015	2.148	-9.770	-8.658	3.632	-2.086	-2.658	-0.025
6	A	12	GLN	0	0.016	0.016	3.497	8.511	9.387	0.013	-0.244	-0.645	0.000
7	A	13	ASN	0	0.024	0.007	5.681	3.265	3.314	-0.001	-0.001	-0.047	0.000
8	A	14	GLN	0	0.023	0.023	7.724	2.765	2.765	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.003	-0.009	6.136	1.792	1.792	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.922	0.961	7.862	31.828	31.828	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.007	0.017	11.014	1.254	1.254	0.000	0.000	0.000	0.000
12	A	18	TRP	0	0.036	0.003	12.100	1.336	1.336	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.014	-0.002	10.816	0.923	0.923	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.003	-0.002	14.311	1.179	1.179	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.002	0.014	16.744	0.831	0.831	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.020	-0.008	15.456	0.797	0.797	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.959	0.985	18.429	14.088	14.088	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.025	0.013	20.142	0.516	0.516	0.000	0.000	0.000	0.000
19	A	25	HIS	0	0.026	0.010	22.171	0.544	0.544	0.000	0.000	0.000	0.000
20	A	26	GLY	0	-0.032	-0.024	22.746	0.491	0.491	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.051	-0.028	24.294	0.330	0.330	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.020	0.025	26.241	0.380	0.380	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.021	-0.014	27.465	0.459	0.459	0.000	0.000	0.000	0.000
24	A	30	GLY	0	-0.004	-0.011	28.756	0.330	0.330	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.859	-0.932	30.656	-8.774	-8.774	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.026	0.015	32.256	0.280	0.280	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.040	-0.021	32.990	0.347	0.347	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.931	0.961	33.199	8.641	8.641	0.000	0.000	0.000	0.000
29	A	35	GLN	0	0.037	0.009	36.621	0.332	0.332	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.005	0.015	37.437	0.163	0.163	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.076	-0.042	37.614	0.177	0.177	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.942	-0.962	40.742	-6.677	-6.677	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.764	-0.825	42.518	-6.933	-6.933	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.060	-0.049	42.365	0.125	0.125	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.015	0.023	44.081	0.113	0.113	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.088	-0.052	40.877	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.023	0.013	36.388	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.094	0.021	31.697	0.099	0.099	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.037	-0.007	33.706	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.839	0.898	34.948	6.927	6.927	0.000	0.000	0.000	0.000
41	A	47	PHE	0	0.041	0.023	36.456	0.034	0.034	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.755	-0.879	33.012	-8.635	-8.635	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.001	-0.007	35.854	0.022	0.022	0.000	0.000	0.000	0.000
44	A	50	MET	0	-0.024	-0.015	37.795	0.085	0.085	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.037	0.029	37.237	0.128	0.128	0.000	0.000	0.000	0.000
46	A	52	GLN	0	-0.044	-0.015	34.687	0.035	0.035	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.020	-0.021	38.549	0.095	0.095	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.022	0.006	41.994	0.144	0.144	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.871	0.929	36.396	7.892	7.892	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.067	-0.024	40.546	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	57	PRO	0	0.108	0.058	43.767	0.015	0.015	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.895	-0.953	47.296	-5.911	-5.911	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.035	-0.015	45.147	0.076	0.076	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.033	-0.007	38.846	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	61	SER	0	0.004	-0.015	40.566	0.016	0.016	0.000	0.000	0.000	0.000
56	A	62	MET	0	0.055	0.030	38.946	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.005	0.012	36.127	-0.182	-0.182	0.000	0.000	0.000	0.000
58	A	64	LYS	1	0.976	0.976	35.228	6.930	6.930	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.023	0.023	35.969	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	66	SER	0	0.006	-0.016	32.243	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.033	-0.009	31.300	-0.234	-0.234	0.000	0.000	0.000	0.000
62	A	68	ALA	0	-0.012	0.003	31.491	-0.153	-0.153	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.094	-0.040	32.036	0.007	0.007	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.884	0.940	29.245	8.606	8.606	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.056	-0.021	28.166	-0.350	-0.350	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.028	0.011	24.924	0.277	0.277	0.000	0.000	0.000	0.000
67	A	73	ASN	0	-0.026	-0.028	27.762	0.338	0.338	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.068	0.042	29.801	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	75	ASN	0	-0.039	-0.034	30.900	0.269	0.269	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.088	0.049	34.682	0.145	0.145	0.000	0.000	0.000	0.000
71	A	77	SER	0	0.032	0.008	36.464	0.141	0.141	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.045	0.024	38.769	0.182	0.182	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.064	-0.025	35.713	0.144	0.144	0.000	0.000	0.000	0.000
74	A	80	VAL	0	0.060	0.025	39.141	0.129	0.129	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.023	-0.014	41.790	0.186	0.186	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.921	0.954	36.574	7.666	7.666	0.000	0.000	0.000	0.000
77	A	83	LEU	0	0.039	0.026	40.549	0.076	0.076	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.057	-0.027	44.529	0.117	0.117	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.865	0.926	46.401	6.426	6.426	0.000	0.000	0.000	0.000
80	A	86	ASP	-1	-0.801	-0.871	44.790	-6.551	-6.551	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.038	0.039	48.407	0.087	0.087	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.003	0.022	45.548	0.043	0.043	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.016	-0.023	43.704	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	90	VAL	0	0.028	0.016	47.179	0.079	0.079	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.939	0.958	48.026	5.686	5.686	0.000	0.000	0.000	0.000
86	A	92	ALA	0	-0.014	-0.007	48.288	0.113	0.113	0.000	0.000	0.000	0.000
87	A	101	PHE	0	0.053	0.020	42.574	0.057	0.057	0.000	0.000	0.000	0.000
88	A	102	SER	0	-0.053	-0.048	43.816	-0.151	-0.151	0.000	0.000	0.000	0.000
89	A	103	ALA	0	0.005	0.019	43.152	0.136	0.136	0.000	0.000	0.000	0.000
90	A	104	LYS	1	0.924	0.967	44.943	5.879	5.879	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.010	0.020	44.184	0.011	0.011	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.002	-0.011	47.224	0.087	0.087	0.000	0.000	0.000	0.000
93	A	107	ASP	-1	-0.823	-0.918	50.204	-5.615	-5.615	0.000	0.000	0.000	0.000
94	A	108	ALA	0	0.010	0.009	51.840	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.031	0.013	47.772	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	110	LEU	0	-0.030	-0.014	46.818	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	111	THR	0	-0.037	-0.025	48.244	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	112	THR	0	0.040	-0.004	45.884	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	113	PHE	0	-0.011	-0.007	39.883	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.928	0.967	43.921	5.936	5.936	0.000	0.000	0.000	0.000
101	A	115	GLN	0	0.066	0.040	45.774	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	116	ALA	0	0.024	0.004	42.376	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	117	SER	0	-0.064	-0.042	40.780	-0.248	-0.248	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.914	-0.951	40.993	-6.592	-6.592	0.000	0.000	0.000	0.000
105	A	119	ALA	0	0.026	0.024	42.362	-0.108	-0.108	0.000	0.000	0.000	0.000
106	A	120	HIS	1	0.904	0.951	34.279	8.038	8.038	0.000	0.000	0.000	0.000
107	A	121	ASN	0	-0.022	-0.021	37.387	-0.380	-0.380	0.000	0.000	0.000	0.000
108	A	122	ARG	1	0.841	0.891	38.190	6.996	6.996	0.000	0.000	0.000	0.000
109	A	123	ILE	0	0.020	0.018	35.919	-0.135	-0.135	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.035	-0.022	31.150	-0.213	-0.213	0.000	0.000	0.000	0.000
111	A	125	ALA	0	-0.005	-0.010	34.097	-0.236	-0.236	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.894	-0.938	35.975	-8.012	-8.012	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.047	-0.024	31.571	-0.174	-0.174	0.000	0.000	0.000	0.000
114	A	128	LEU	0	-0.038	-0.024	29.074	-0.311	-0.311	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.925	0.963	32.240	8.530	8.530	0.000	0.000	0.000	0.000
116	A	130	ALA	0	-0.056	-0.025	31.805	0.129	0.129	0.000	0.000	0.000	0.000
117	A	131	VAL	0	-0.046	-0.014	28.145	-0.251	-0.251	0.000	0.000	0.000	0.000
118	A	132	SER	0	-0.001	-0.023	29.362	0.359	0.359	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.841	-0.944	30.367	-9.047	-9.047	0.000	0.000	0.000	0.000
120	A	134	GLN	0	-0.084	-0.047	27.392	0.189	0.189	0.000	0.000	0.000	0.000
121	A	135	ASP	-1	-0.805	-0.871	25.930	-11.754	-11.754	0.000	0.000	0.000	0.000
122	A	136	MET	0	-0.061	-0.028	25.933	-0.384	-0.384	0.000	0.000	0.000	0.000
123	A	137	VAL	0	-0.026	-0.018	27.837	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	138	GLU	-1	-0.882	-0.934	24.715	-11.898	-11.898	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.005	0.005	22.763	-0.424	-0.424	0.000	0.000	0.000	0.000
126	A	140	SER	0	-0.006	0.003	23.413	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	141	ALA	0	-0.033	-0.024	25.706	0.058	0.058	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.013	0.010	20.383	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.047	-0.038	19.812	-0.334	-0.334	0.000	0.000	0.000	0.000
130	A	144	ARG	1	0.949	0.976	22.212	10.288	10.288	0.000	0.000	0.000	0.000
131	A	145	GLY	0	0.064	0.052	22.609	0.096	0.096	0.000	0.000	0.000	0.000
132	A	146	ILE	0	-0.046	-0.022	17.407	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.034	-0.035	20.084	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	148	GLU	-1	-0.970	-0.965	22.589	-10.469	-10.469	0.000	0.000	0.000	0.000
135	A	149	SER	0	-0.084	-0.047	19.797	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	150	MET	0	-0.082	-0.023	18.643	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)