FMO DATABASE

FMODB ID: 2J14R

Calculation Name: 3B7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B7X

Chain ID: A

ChEMBL ID:

UniProt ID: O75344

Base Structure: X-ray

Registration Date: 2023-09-20

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-981798.517077
FMO2-HF: Nuclear repulsion	934653.718737
FMO2-HF: Total energy	-47144.79834
FMO2-MP2: Total energy	-47280.455307

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:19:GLN)

Summations of interaction energy for fragment #1(A:19:GLN)

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.
-13.969	-12.932	12.991	-7.224	-6.802	-0.06

Interaction energy analysis for fragmet #1(A:19:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.041

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	21	LEU	0	0.008	-0.012	3.905	-2.072	-0.547	-0.002	-0.794	-0.729	0.003
4	A	22	TYR	0	0.001	-0.034	6.659	0.257	0.257	0.000	0.000	0.000	0.000
5	A	23	GLU	-1	-0.795	-0.844	1.908	-10.905	-12.325	10.743	-4.972	-4.349	-0.059
6	A	24	ARG	1	0.836	0.928	2.058	-0.836	0.096	2.250	-1.458	-1.724	-0.004
7	A	25	LEU	0	0.023	0.006	5.815	0.261	0.261	0.000	0.000	0.000	0.000
8	A	26	SER	0	-0.031	-0.026	7.338	0.215	0.215	0.000	0.000	0.000	0.000
9	A	27	GLN	0	-0.047	-0.022	7.228	0.364	0.364	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.908	0.942	9.929	0.061	0.061	0.000	0.000	0.000	0.000
11	A	29	MET	0	0.015	0.038	12.981	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	30	LEU	0	0.028	0.030	14.800	0.042	0.042	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.835	-0.927	16.814	0.062	0.062	0.000	0.000	0.000	0.000
14	A	32	ILE	0	-0.026	-0.012	18.207	0.001	0.001	0.000	0.000	0.000	0.000
15	A	33	SER	0	-0.016	-0.026	18.664	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	34	GLY	0	-0.031	-0.009	19.595	0.009	0.009	0.000	0.000	0.000	0.000
17	A	35	ASP	-1	-0.786	-0.847	17.594	0.142	0.142	0.000	0.000	0.000	0.000
18	A	36	ARG	1	0.817	0.896	11.198	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	37	GLY	0	0.016	0.012	13.670	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	38	VAL	0	0.023	0.003	15.904	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.065	-0.012	12.148	0.002	0.002	0.000	0.000	0.000	0.000
22	A	40	LYS	1	0.796	0.874	16.204	0.067	0.067	0.000	0.000	0.000	0.000
23	A	41	ASP	-1	-0.844	-0.923	16.400	-0.269	-0.269	0.000	0.000	0.000	0.000
24	A	42	VAL	0	0.000	-0.001	18.422	0.008	0.008	0.000	0.000	0.000	0.000
25	A	43	ILE	0	-0.018	0.005	20.722	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	44	ARG	1	0.757	0.845	22.509	0.124	0.124	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.837	-0.932	26.282	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	46	GLY	0	-0.015	0.007	28.120	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.060	-0.041	31.120	0.002	0.002	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.014	-0.005	34.528	0.002	0.002	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.914	-0.961	34.762	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.032	-0.019	29.282	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	51	VAL	0	-0.014	0.001	30.946	0.003	0.003	0.000	0.000	0.000	0.000
34	A	52	ALA	0	0.000	-0.001	32.594	0.005	0.005	0.000	0.000	0.000	0.000
35	A	53	PRO	0	-0.013	-0.032	32.874	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	54	ASP	-1	-0.830	-0.894	33.683	0.012	0.012	0.000	0.000	0.000	0.000
37	A	55	ALA	0	-0.048	-0.009	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	56	SER	0	0.035	0.012	35.304	0.001	0.001	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.010	-0.006	31.158	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	58	LEU	0	0.000	-0.001	34.498	0.001	0.001	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.011	-0.013	29.340	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.856	0.938	29.081	0.115	0.115	0.000	0.000	0.000	0.000
43	A	61	TYR	0	-0.016	-0.034	24.196	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	62	SER	0	-0.023	-0.008	22.785	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	GLY	0	0.036	0.041	19.838	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	64	TYR	0	0.030	0.001	16.574	0.001	0.001	0.000	0.000	0.000	0.000
47	A	65	LEU	0	0.014	0.004	14.356	0.019	0.019	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.749	-0.865	6.949	-1.135	-1.135	0.000	0.000	0.000	0.000
49	A	67	HIS	0	-0.034	-0.014	11.362	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	68	MET	0	-0.049	-0.021	12.603	0.044	0.044	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.833	-0.893	15.531	-0.337	-0.337	0.000	0.000	0.000	0.000
52	A	70	ARG	1	0.806	0.881	17.023	0.273	0.273	0.000	0.000	0.000	0.000
53	A	71	PRO	0	0.013	0.010	19.148	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	72	PHE	0	-0.042	-0.031	18.434	0.014	0.014	0.000	0.000	0.000	0.000
55	A	73	ASP	-1	-0.824	-0.891	22.159	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	74	SER	0	-0.041	-0.032	23.909	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	75	ASN	0	-0.037	-0.008	26.566	0.014	0.014	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.054	-0.027	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	84	MET	0	-0.018	-0.009	28.461	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.745	0.867	34.410	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.025	0.020	29.502	0.003	0.003	0.000	0.000	0.000	0.000
62	A	87	GLY	0	0.028	0.004	31.980	0.001	0.001	0.000	0.000	0.000	0.000
63	A	88	GLU	-1	-0.998	-1.001	33.774	0.007	0.007	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.831	-0.897	32.305	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	90	ILE	0	-0.059	-0.037	29.600	0.004	0.004	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.014	0.000	26.798	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	92	LEU	0	-0.031	-0.003	20.464	0.009	0.009	0.000	0.000	0.000	0.000
68	A	93	TRP	0	0.062	0.021	22.410	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	94	GLY	0	0.022	0.003	20.308	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	95	MET	0	-0.011	-0.007	21.284	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-0.858	-0.925	23.535	0.008	0.008	0.000	0.000	0.000	0.000
72	A	97	LEU	0	-0.027	-0.020	22.554	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	98	GLY	0	0.032	0.008	23.048	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.016	0.013	23.611	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.005	0.014	27.204	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	101	SER	0	-0.080	-0.046	24.337	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	102	MET	0	-0.082	-0.030	25.590	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	103	ARG	1	0.925	0.959	27.884	0.057	0.057	0.000	0.000	0.000	0.000
79	A	104	ARG	1	0.877	0.938	30.800	0.034	0.034	0.000	0.000	0.000	0.000
80	A	105	GLY	0	0.018	0.007	32.510	0.000	0.000	0.000	0.000	0.000	0.000
81	A	106	GLU	-1	-0.750	-0.839	25.386	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.049	-0.034	23.958	0.003	0.003	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.026	0.002	21.954	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.825	0.891	15.973	0.300	0.300	0.000	0.000	0.000	0.000
85	A	110	PHE	0	0.005	0.002	17.127	0.015	0.015	0.000	0.000	0.000	0.000
86	A	111	LEU	0	-0.026	-0.016	10.410	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	112	PHE	0	0.029	0.033	14.209	0.029	0.029	0.000	0.000	0.000	0.000
88	A	113	LYS	1	0.853	0.922	10.172	0.044	0.044	0.000	0.000	0.000	0.000
89	A	114	PRO	0	0.016	0.008	12.846	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	115	ASN	0	-0.016	-0.015	16.014	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	116	TYR	0	-0.044	-0.033	17.431	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.003	-0.007	17.311	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	118	TYR	0	0.078	0.027	18.338	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	119	GLY	0	-0.003	0.007	18.641	0.014	0.014	0.000	0.000	0.000	0.000
95	A	120	THR	0	0.013	-0.015	17.903	0.007	0.007	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.025	0.000	19.133	0.021	0.021	0.000	0.000	0.000	0.000
97	A	122	GLY	0	0.019	0.019	19.491	0.007	0.007	0.000	0.000	0.000	0.000
98	A	123	CYS	0	-0.053	-0.050	20.158	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	124	PRO	0	-0.001	0.039	22.186	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	125	PRO	0	-0.008	-0.030	22.434	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.004	0.000	20.805	0.008	0.008	0.000	0.000	0.000	0.000
102	A	127	ILE	0	0.006	0.005	17.626	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	128	PRO	0	0.041	0.017	15.124	0.015	0.015	0.000	0.000	0.000	0.000
104	A	129	PRO	0	0.020	0.021	16.928	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	130	ASN	0	-0.037	-0.024	13.416	0.026	0.026	0.000	0.000	0.000	0.000
106	A	131	THR	0	-0.017	-0.016	12.589	0.033	0.033	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.018	-0.010	10.161	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	133	VAL	0	-0.018	-0.008	12.291	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	134	LEU	0	-0.025	0.005	12.864	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	135	PHE	0	0.025	-0.001	15.420	0.021	0.021	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.893	-0.939	18.969	-0.274	-0.274	0.000	0.000	0.000	0.000
112	A	137	ILE	0	0.008	-0.009	21.052	0.016	0.016	0.000	0.000	0.000	0.000
113	A	138	GLU	-1	-0.772	-0.868	24.455	-0.133	-0.133	0.000	0.000	0.000	0.000
114	A	139	LEU	0	0.012	0.014	27.623	0.008	0.008	0.000	0.000	0.000	0.000
115	A	140	LEU	0	-0.040	-0.018	30.151	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.801	-0.905	33.443	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.022	-0.019	34.230	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	LEU	0	0.005	0.021	36.721	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLN)