FMO DATABASE

FMODB ID: 89VZY

Calculation Name: 3BQX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q0G7J9

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1125566.102674
FMO2-HF: Nuclear repulsion	1073945.768158
FMO2-HF: Total energy	-51620.334516
FMO2-MP2: Total energy	-51772.741568

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-1.623	0.432	0.008	-0.754	-1.309	0.001

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.024

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	5	GLN	0	-0.021	-0.008	3.339	-0.925	1.063	0.009	-0.741	-1.256	0.001
4	A	6	VAL	0	0.056	0.040	4.946	0.097	0.164	-0.001	-0.013	-0.053	0.000
5	A	7	ALA	0	0.012	0.006	8.626	0.048	0.048	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.000	-0.019	10.063	0.107	0.107	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.014	0.023	13.664	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.004	-0.013	15.903	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.029	-0.001	19.029	0.015	0.015	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.031	0.014	22.304	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.054	-0.026	25.027	0.008	0.008	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.005	-0.009	28.354	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.819	-0.930	31.953	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.015	-0.001	28.885	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-1.006	-0.980	31.351	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.024	0.002	33.658	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.029	0.008	27.878	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.030	-0.033	29.156	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.804	0.920	30.197	0.082	0.082	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.053	0.027	26.712	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.047	-0.055	24.033	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.017	0.013	27.718	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.910	-0.955	29.860	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.009	-0.006	31.152	0.006	0.006	0.000	0.000	0.000	0.000
25	A	27	PHE	0	-0.063	-0.043	24.976	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.043	0.002	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	TRP	0	-0.078	-0.037	22.002	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.031	0.005	25.408	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.023	-0.015	24.380	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.049	-0.016	20.050	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.037	-0.029	22.904	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.990	0.993	24.698	0.131	0.131	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.008	0.026	27.106	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.005	-0.035	29.471	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.820	-0.891	26.917	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.011	0.008	21.583	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.027	-0.008	24.733	0.007	0.007	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.009	0.006	20.014	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.067	0.024	20.308	0.024	0.024	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.028	-0.018	14.346	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	43	MET	0	0.019	0.021	15.545	0.041	0.041	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.019	-0.011	13.698	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.018	-0.020	10.838	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.044	-0.010	10.086	-0.139	-0.139	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.007	0.006	12.248	0.083	0.083	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.008	0.019	15.519	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.012	-0.015	18.125	0.019	0.019	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.017	0.017	20.410	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.057	-0.038	20.448	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.013	0.017	24.963	0.007	0.007	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.010	-0.006	26.688	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.033	-0.019	27.218	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.048	0.021	26.498	0.011	0.011	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.023	0.029	20.482	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.030	-0.028	23.325	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-1.007	-1.000	25.464	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.956	-0.973	19.902	-0.216	-0.216	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.044	-0.021	19.807	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.001	0.019	21.751	0.012	0.012	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.078	-0.045	23.297	0.016	0.016	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.015	-0.013	25.847	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.004	0.001	23.099	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.046	-0.027	26.081	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.055	0.022	27.042	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.887	0.952	29.390	0.047	0.047	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.060	0.054	26.436	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.016	-0.007	24.424	0.011	0.011	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.059	-0.027	23.397	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.026	-0.022	19.626	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.001	0.000	21.168	0.008	0.008	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.007	0.016	17.756	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.020	0.018	19.538	0.019	0.019	0.000	0.000	0.000	0.000
73	A	75	HIS	0	0.014	0.012	19.805	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.010	-0.018	20.642	0.016	0.016	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.003	-0.003	22.725	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.846	0.881	21.177	0.152	0.152	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.024	0.005	26.734	0.007	0.007	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.904	-0.956	30.141	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.050	-0.048	31.922	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.898	-0.939	29.847	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.051	-0.017	29.002	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.031	0.008	31.122	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.053	0.028	33.921	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.030	-0.004	27.042	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.016	-0.003	30.918	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.933	-0.961	32.493	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.944	0.973	30.771	0.096	0.096	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.007	0.010	28.251	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.024	-0.009	32.329	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.028	-0.005	35.375	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.019	0.000	33.106	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.025	-0.016	34.266	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.002	0.013	32.683	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.048	-0.024	32.890	0.007	0.007	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.002	-0.011	33.192	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.029	-0.008	30.216	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.808	0.875	31.903	0.041	0.041	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.030	0.014	33.303	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.033	0.010	32.959	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.795	-0.848	33.082	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.051	0.013	32.501	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.043	0.008	28.398	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.030	-0.013	29.809	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.079	-0.027	25.886	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.016	0.015	27.807	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.011	0.007	28.717	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.011	-0.008	29.201	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.855	0.911	27.524	0.038	0.038	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.035	0.019	29.195	0.009	0.009	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.101	-0.074	25.566	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.002	-0.011	28.822	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.018	0.005	28.482	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.753	-0.858	26.481	-0.134	-0.134	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.014	-0.010	29.398	0.006	0.006	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.856	-0.916	28.547	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.036	-0.023	29.964	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.055	-0.037	24.339	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.014	-0.006	25.591	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	TRP	0	0.048	0.011	20.167	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.868	-0.924	23.744	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.035	-0.007	24.376	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.045	-0.001	24.235	0.013	0.013	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.000	0.018	25.441	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.023	-0.008	22.576	0.015	0.015	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.004	-0.006	23.701	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.022	0.007	22.770	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.028	-0.009	18.250	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.008	0.002	18.507	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.020	0.018	18.233	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.000	0.011	17.222	0.021	0.021	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.023	-0.012	18.251	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.897	-0.941	16.607	-0.221	-0.221	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.004	0.003	16.496	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.027	-0.042	13.292	0.023	0.023	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.061	0.047	14.431	0.042	0.042	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.030	-0.009	12.858	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.010	0.000	14.423	0.028	0.028	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.006	-0.002	16.395	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.005	0.007	19.276	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)