FMO DATABASE

FMODB ID: NNGMQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1127440.036273
FMO2-HF: Nuclear repulsion	1075819.544463
FMO2-HF: Total energy	-51620.49181
FMO2-MP2: Total energy	-51772.888031

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.
-1.609	0.118	0.035	-0.596	-1.166	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 : -0.007 / 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	-0.002	0.002	3.074	-1.075	0.608	0.036	-0.587	-1.133	0.001
4	A	6	VAL	0	0.048	0.017	4.874	0.162	0.206	-0.001	-0.009	-0.033	0.000
5	A	7	ALA	0	0.001	0.009	8.478	0.144	0.144	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.002	-0.005	9.821	0.108	0.108	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.015	0.008	13.391	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.009	-0.005	15.700	0.016	0.016	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.018	0.008	18.862	0.014	0.014	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.034	0.012	22.196	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.061	-0.026	25.244	0.008	0.008	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.008	-0.013	28.341	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.830	-0.925	31.851	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.016	0.001	29.011	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.875	-0.913	31.145	-0.104	-0.104	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.004	-0.015	33.403	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.012	0.005	28.038	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.020	-0.024	28.885	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.741	0.872	29.925	0.077	0.077	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.035	0.016	26.544	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.016	-0.042	24.015	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.015	0.017	27.655	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.885	-0.935	29.927	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.017	-0.006	31.353	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	PHE	0	-0.032	-0.030	24.927	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.039	0.004	27.498	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	TRP	0	-0.078	-0.041	22.164	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.034	0.009	26.001	0.006	0.006	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.019	-0.015	24.394	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.054	-0.022	19.626	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.036	-0.024	23.040	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.886	0.928	24.640	0.121	0.121	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.009	0.027	27.512	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.010	-0.032	29.616	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.834	-0.901	27.250	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.017	0.009	21.739	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.026	-0.010	24.570	0.009	0.009	0.000	0.000	0.000	0.000
38	A	40	PHE	0	-0.006	-0.001	19.932	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.073	0.027	20.153	0.024	0.024	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.026	-0.013	14.192	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	43	MET	0	0.018	0.025	15.533	0.039	0.039	0.000	0.000	0.000	0.000
42	A	44	ASN	0	-0.008	-0.002	13.781	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.037	-0.034	10.897	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.041	-0.007	10.104	-0.131	-0.131	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.002	0.002	12.269	0.075	0.075	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.009	0.018	15.500	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.006	-0.016	18.063	0.014	0.014	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.003	0.011	20.151	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.038	-0.032	20.878	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.004	0.012	25.098	0.007	0.007	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.000	0.000	27.399	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.031	-0.017	27.981	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.051	0.021	27.048	0.010	0.010	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.024	0.025	21.225	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.019	-0.018	23.830	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-1.009	-1.000	26.061	-0.114	-0.114	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.954	-0.978	20.473	-0.243	-0.243	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.028	-0.015	20.240	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.008	0.013	22.265	0.011	0.011	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.081	-0.047	23.670	0.018	0.018	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.017	-0.013	26.370	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.006	0.000	24.034	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.082	-0.038	26.437	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.050	0.016	27.620	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.907	0.971	30.154	0.050	0.050	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.076	0.049	26.700	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.010	-0.010	25.293	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.067	-0.027	23.632	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.028	-0.020	19.808	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.001	0.005	21.397	0.006	0.006	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.009	0.017	17.682	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.011	0.000	19.623	0.022	0.022	0.000	0.000	0.000	0.000
73	A	75	HIS	0	0.017	0.008	20.081	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.006	-0.006	21.075	0.013	0.013	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.006	0.009	22.999	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.834	0.875	21.443	0.125	0.125	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.005	-0.003	26.804	0.007	0.007	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.906	-0.961	30.284	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.042	-0.052	32.058	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.885	-0.924	30.172	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.044	-0.011	29.344	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.041	0.016	31.335	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.061	0.030	34.202	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.053	-0.013	27.013	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.014	0.003	31.118	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.940	-0.970	32.593	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.941	0.978	30.854	0.082	0.082	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.003	0.006	28.233	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.012	0.002	32.341	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.033	-0.009	35.446	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.014	0.000	33.042	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.020	-0.017	34.701	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.003	0.011	32.496	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.049	-0.029	32.984	0.006	0.006	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.005	-0.004	33.105	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.033	-0.015	30.377	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.804	0.877	32.306	0.026	0.026	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.042	0.012	33.586	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.034	0.021	33.325	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.802	-0.859	33.395	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.064	0.024	32.630	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.045	0.004	28.458	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.001	-0.028	29.504	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.052	-0.015	25.711	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.003	0.008	28.019	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.020	0.014	28.703	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.017	-0.011	29.757	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.854	0.906	27.836	0.020	0.020	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.009	0.010	29.422	0.008	0.008	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.090	-0.061	25.973	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.026	0.002	29.015	0.007	0.007	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.013	0.007	28.534	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.729	-0.844	26.319	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.022	-0.029	29.311	0.006	0.006	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.825	-0.899	28.369	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.019	-0.014	29.846	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.069	-0.048	24.175	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.019	-0.012	25.627	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	TRP	0	0.053	0.010	19.978	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.872	-0.930	23.969	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.034	-0.009	24.591	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.052	0.004	24.457	0.012	0.012	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.019	0.005	26.005	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.050	0.008	22.653	0.014	0.014	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.000	0.001	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.024	0.004	22.644	0.004	0.004	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.046	-0.021	19.245	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.004	0.002	19.099	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.039	0.025	18.766	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.030	0.030	17.483	0.014	0.014	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.004	0.009	18.526	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.875	-0.936	16.494	-0.202	-0.202	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.008	-0.006	16.868	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.038	-0.049	13.427	0.020	0.020	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.014	0.027	15.123	0.032	0.032	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.039	-0.016	13.607	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.008	0.003	14.671	0.023	0.023	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.005	-0.001	16.349	0.017	0.017	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.011	0.009	18.921	-0.008	-0.008	0.000	0.000	0.000	0.000

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