FMO DATABASE

FMODB ID: 1762Z

Calculation Name: 3BJV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BJV

Chain ID: A

ChEMBL ID:

UniProt ID: Q93DA9

Base Structure: X-ray

Registration Date: 2023-06-22

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1524362.378338
FMO2-HF: Nuclear repulsion	1464025.993661
FMO2-HF: Total energy	-60336.384677
FMO2-MP2: Total energy	-60511.612065

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:1:MET)

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

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.
-24.349	-13.296	9.242	-6.887	-13.402	-0.052

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : 0.001

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	3	LEU	0	0.033	0.024	3.868	0.533	2.610	0.175	-0.780	-1.472	-0.001
4	A	4	ALA	0	0.075	0.036	5.783	-0.106	-0.106	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.070	-0.026	2.361	-0.439	0.235	1.669	-0.532	-1.810	0.000
6	A	6	ALA	0	0.035	0.007	2.726	-3.532	-2.413	1.110	-0.570	-1.658	-0.001
7	A	7	PHE	0	0.028	0.008	4.512	-1.538	-1.468	0.029	0.072	-0.171	0.001
8	A	8	LYS	1	0.899	0.947	7.122	-0.793	-0.793	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.876	-0.932	2.421	-15.067	-12.995	3.628	-2.509	-3.190	-0.040
10	A	10	ASN	0	-0.051	-0.032	4.672	-0.205	-0.124	-0.001	0.000	-0.080	0.000
11	A	11	HIS	0	0.018	0.017	8.290	0.278	0.278	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.003	-0.012	8.610	0.120	0.120	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.010	0.016	11.406	0.037	0.037	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.734	0.821	13.493	0.439	0.439	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.023	0.009	16.587	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.018	0.017	19.450	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.031	-0.003	19.139	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.011	-0.010	23.236	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.038	-0.027	23.725	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.945	0.968	25.883	0.129	0.129	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.825	-0.904	26.843	-0.133	-0.133	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.104	0.042	23.069	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.810	0.902	22.593	0.122	0.122	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.849	-0.907	22.686	-0.193	-0.193	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.060	0.021	21.142	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.010	0.004	18.007	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.855	0.919	17.769	0.173	0.173	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.035	0.002	18.354	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.022	-0.011	14.688	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.035	0.022	13.543	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.046	-0.035	14.000	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.035	0.016	12.316	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.002	0.005	8.046	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.044	-0.007	11.060	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.855	-0.902	14.113	-0.558	-0.558	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.031	-0.018	8.468	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.033	0.017	10.288	-0.245	-0.245	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.031	-0.013	7.183	-0.133	-0.133	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.020	-0.020	8.846	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.875	0.941	11.849	0.617	0.617	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.019	-0.011	15.554	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.863	-0.923	18.049	-0.412	-0.412	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.011	-0.019	10.932	0.048	0.048	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.000	0.007	16.441	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.062	-0.040	18.245	0.037	0.037	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.043	0.019	18.010	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.001	0.018	14.467	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.001	0.025	18.859	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.823	-0.910	22.422	-0.167	-0.167	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.054	-0.024	20.517	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.044	-0.026	21.296	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.841	-0.915	23.506	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.089	-0.047	25.613	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.090	-0.047	23.208	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.032	0.040	25.570	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.002	-0.010	22.110	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.053	-0.038	16.598	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.045	-0.055	16.134	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.018	0.003	17.292	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.000	-0.014	14.245	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.014	0.008	18.920	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.011	-0.013	21.577	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.060	0.043	22.804	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.045	0.005	15.312	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.035	0.005	17.338	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.011	0.011	11.019	0.029	0.029	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.018	0.014	13.937	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.003	0.008	11.764	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.051	0.033	13.105	0.085	0.085	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.854	0.905	13.121	0.182	0.182	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.030	0.017	11.088	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.791	-0.897	12.566	-0.372	-0.372	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.040	-0.005	15.643	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.014	-0.003	14.751	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.023	0.001	8.055	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.053	-0.021	10.311	0.189	0.189	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.816	0.894	5.206	3.038	3.038	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.805	-0.876	2.516	-3.174	-2.284	0.950	-0.578	-1.261	0.000
79	A	79	ALA	0	-0.038	-0.018	2.732	-4.475	-2.495	0.632	-1.121	-1.491	-0.013
80	A	80	PHE	0	0.051	0.020	2.300	-0.251	0.462	0.768	-0.244	-1.236	-0.001
81	A	81	SER	0	-0.052	-0.029	6.495	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.014	-0.001	9.977	0.084	0.084	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.023	0.026	12.752	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.006	-0.005	16.403	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.044	-0.010	19.552	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.011	-0.033	23.069	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.881	-0.908	26.617	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.033	-0.018	25.399	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.009	-0.005	23.847	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.010	-0.023	25.776	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.020	-0.022	20.743	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.002	-0.018	26.524	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.847	-0.932	25.452	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.020	-0.002	28.876	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.850	0.941	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.868	-0.917	26.362	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.074	-0.034	20.102	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.033	-0.020	21.934	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.015	0.010	16.061	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.040	-0.027	16.138	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.003	0.006	8.759	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.005	0.011	11.469	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.003	-0.004	6.277	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.010	0.029	7.038	0.162	0.162	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.034	0.008	5.604	-0.492	-0.492	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.020	-0.044	6.056	0.527	0.527	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.025	-0.023	8.020	0.340	0.340	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.072	0.023	8.691	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.963	0.992	10.133	-0.182	-0.182	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.050	0.055	3.111	-0.107	0.208	0.025	-0.074	-0.266	0.000
111	A	111	HIS	0	-0.017	-0.009	6.051	0.101	0.101	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.015	-0.013	7.809	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.054	-0.052	8.593	0.124	0.124	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.009	2.964	-0.617	0.152	0.258	-0.393	-0.633	0.003
115	A	115	ALA	0	-0.014	-0.001	5.133	-0.198	-0.198	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.026	0.014	5.917	0.119	0.119	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.015	0.005	8.225	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.016	-0.003	4.068	0.315	0.608	-0.001	-0.158	-0.134	0.000
119	A	119	ILE	0	-0.020	-0.010	8.812	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.023	-0.016	11.033	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.025	0.028	12.429	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.022	-0.013	11.619	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.020	-0.033	13.898	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.843	-0.902	17.121	0.366	0.366	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.071	-0.008	16.659	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.823	-0.925	20.071	0.145	0.145	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.013	-0.017	23.205	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.031	-0.018	18.716	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.003	-0.008	19.611	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.916	-0.953	21.487	0.068	0.068	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.805	0.871	20.951	-0.249	-0.249	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.031	0.000	15.842	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.025	-0.014	19.429	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.062	-0.026	22.189	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	135	CYS	0	-0.078	-0.004	19.244	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.849	0.909	21.210	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.067	-0.056	19.343	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.036	-0.005	14.211	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.858	-0.946	14.960	0.096	0.096	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.800	-0.865	16.758	0.107	0.107	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.051	0.022	12.947	0.037	0.037	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.044	-0.022	10.305	0.114	0.114	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.009	0.005	13.696	0.101	0.101	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.009	0.017	16.076	0.020	0.020	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.019	-0.013	9.404	0.062	0.062	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.860	-0.907	12.031	1.103	1.103	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.830	-0.888	14.392	0.342	0.342	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.043	-0.031	12.793	0.025	0.025	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.769	0.859	11.114	-1.077	-1.077	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.004	0.008	13.945	0.034	0.034	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.021	-0.001	15.165	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.065	0.011	15.410	0.092	0.092	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.133	-0.065	12.874	0.057	0.057	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.055	-0.032	9.394	0.181	0.181	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.930	-0.954	12.374	0.707	0.707	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.086	-0.031	10.678	0.088	0.088	0.000	0.000	0.000	0.000

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