FMO DATABASE

FMODB ID: Q1R9Y

Calculation Name: 3BNW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BNW

Chain ID: A

ChEMBL ID:

UniProt ID: Q38DG4

Base Structure: X-ray

Registration Date: 2023-06-20

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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1798917.480703
FMO2-HF: Nuclear repulsion	1730766.678588
FMO2-HF: Total energy	-68150.802115
FMO2-MP2: Total energy	-68349.927121

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-22.358	-10.87	11.85	-7.731	-15.609	-0.028

Interaction energy analysis for fragmet #1(A:0:HIS)

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 : -0.015

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	2	ARG	1	0.910	0.957	3.871	0.426	1.574	-0.007	-0.513	-0.628	0.002
4	A	3	GLN	0	0.007	0.003	4.135	1.370	1.549	-0.001	-0.012	-0.166	0.000
5	A	4	THR	0	-0.010	-0.025	7.548	0.537	0.537	0.000	0.000	0.000	0.000
6	A	5	GLY	0	0.020	0.013	11.194	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.009	0.008	11.820	0.103	0.103	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.021	-0.004	10.789	0.020	0.020	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.002	0.004	12.982	0.040	0.040	0.000	0.000	0.000	0.000
10	A	9	PRO	0	0.020	0.015	14.558	-0.060	-0.060	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.003	0.018	14.982	0.092	0.092	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.020	0.003	17.695	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.009	-0.001	18.689	0.010	0.010	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.833	0.931	21.356	0.333	0.333	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.059	0.024	24.041	0.008	0.008	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.858	0.946	25.522	0.239	0.239	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.010	0.022	22.735	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.012	0.002	24.262	0.042	0.042	0.000	0.000	0.000	0.000
19	A	18	HIS	0	0.058	0.023	24.112	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	19	GLY	0	-0.046	-0.016	25.072	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.817	0.899	19.280	0.445	0.445	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.082	0.065	24.851	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.776	0.867	24.565	0.234	0.234	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.059	0.027	23.378	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	24	GLY	0	0.006	0.004	24.190	0.006	0.006	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.004	-0.013	20.376	0.022	0.022	0.000	0.000	0.000	0.000
27	A	26	GLN	0	0.017	0.004	23.305	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.040	-0.015	18.337	0.008	0.008	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.012	0.021	20.534	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	29	PHE	0	-0.001	-0.005	15.613	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.040	0.029	15.759	0.021	0.021	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.013	-0.015	18.357	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.016	0.016	20.392	0.012	0.012	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.004	-0.004	19.431	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.006	0.013	18.560	0.048	0.048	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.023	-0.012	21.868	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.021	-0.017	21.090	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.775	-0.899	25.524	-0.289	-0.289	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.931	0.960	27.054	0.230	0.230	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.877	-0.929	27.960	-0.350	-0.350	0.000	0.000	0.000	0.000
41	A	40	VAL	0	0.044	0.014	23.199	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	41	MET	0	-0.096	-0.048	23.216	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.960	-0.966	23.121	-0.346	-0.346	0.000	0.000	0.000	0.000
44	A	43	CYS	0	0.008	0.000	23.161	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.003	-0.007	18.071	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.046	-0.019	18.344	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.035	-0.023	17.277	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.013	-0.016	13.562	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.858	0.936	13.712	0.395	0.395	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.050	-0.051	12.429	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.026	0.020	8.594	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.019	-0.002	6.410	0.294	0.294	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.000	0.006	7.034	-0.915	-0.915	0.000	0.000	0.000	0.000
54	A	53	TYR	0	0.015	-0.010	6.301	0.314	0.314	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.045	0.009	9.466	0.126	0.126	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.003	0.001	12.843	0.069	0.069	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.021	-0.008	16.178	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.007	0.003	18.689	0.036	0.036	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.040	0.027	21.784	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	59	SER	0	-0.011	-0.014	24.314	0.029	0.029	0.000	0.000	0.000	0.000
61	A	60	GLN	0	0.021	0.008	28.172	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.016	0.012	27.537	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.027	0.011	30.324	0.013	0.013	0.000	0.000	0.000	0.000
64	A	63	GLY	0	-0.009	0.008	33.116	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.822	0.907	29.326	0.144	0.144	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.854	-0.930	32.899	-0.148	-0.148	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.792	0.882	33.886	0.103	0.103	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.814	-0.877	30.218	-0.122	-0.122	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.027	-0.028	27.841	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.021	-0.014	24.217	0.020	0.020	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.056	0.029	21.794	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	71	PRO	0	-0.018	-0.001	20.106	0.027	0.027	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.031	-0.027	17.217	0.037	0.037	0.000	0.000	0.000	0.000
74	A	73	PRO	0	0.016	0.009	12.590	-0.069	-0.069	0.000	0.000	0.000	0.000
75	A	74	PHE	0	-0.050	-0.019	12.837	0.066	0.066	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.062	0.036	8.260	-0.232	-0.232	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.009	-0.012	9.985	0.353	0.353	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.017	0.009	10.565	-0.434	-0.434	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.006	0.007	12.194	0.198	0.198	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.055	0.009	14.369	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.013	0.023	16.817	0.027	0.027	0.000	0.000	0.000	0.000
82	A	81	ASN	0	-0.022	-0.021	18.938	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.013	0.003	22.173	0.009	0.009	0.000	0.000	0.000	0.000
84	A	83	GLN	0	0.037	0.020	25.680	0.026	0.026	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.043	-0.017	27.940	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.867	-0.937	30.980	-0.161	-0.161	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.832	-0.891	27.538	-0.280	-0.280	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.791	0.863	23.871	0.223	0.223	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.002	-0.012	23.633	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.038	-0.003	18.517	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.025	-0.004	19.340	0.048	0.048	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.036	0.009	16.050	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.803	-0.863	15.363	-0.540	-0.540	0.000	0.000	0.000	0.000
94	A	93	PRO	0	-0.031	-0.013	14.373	-0.155	-0.155	0.000	0.000	0.000	0.000
95	A	94	TYR	0	-0.033	-0.040	10.772	0.070	0.070	0.000	0.000	0.000	0.000
96	A	95	PHE	0	0.008	0.004	12.867	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.076	-0.018	9.140	0.068	0.068	0.000	0.000	0.000	0.000
98	A	97	HIS	0	0.025	0.003	13.657	0.113	0.113	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.919	-0.953	17.356	-0.101	-0.101	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.026	-0.013	19.214	0.022	0.022	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.006	0.007	22.422	0.019	0.019	0.000	0.000	0.000	0.000
102	A	101	TRP	0	-0.028	-0.024	24.385	0.008	0.008	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.852	-0.905	24.264	-0.233	-0.233	0.000	0.000	0.000	0.000
104	A	103	PHE	0	0.002	-0.016	20.493	0.013	0.013	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.008	-0.032	24.131	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.011	0.000	27.589	0.020	0.020	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.003	0.008	26.411	0.006	0.006	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.058	-0.029	26.497	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.010	-0.007	20.350	0.008	0.008	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.791	0.889	22.291	0.319	0.319	0.000	0.000	0.000	0.000
111	A	110	ILE	0	-0.015	-0.007	15.815	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.011	0.010	16.531	0.032	0.032	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.019	0.000	12.172	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.032	-0.034	11.885	0.104	0.104	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.013	0.012	8.619	0.066	0.066	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.881	-0.944	6.819	-2.141	-2.141	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.039	-0.016	1.980	-2.669	-2.564	3.309	-1.110	-2.305	-0.006
118	A	117	ARG	1	0.794	0.851	2.464	-1.746	0.453	2.186	-2.101	-2.284	-0.020
119	A	118	SER	0	0.058	0.039	4.540	0.200	0.271	-0.001	-0.017	-0.053	0.000
120	A	119	MET	0	-0.016	0.004	7.768	-0.143	-0.143	0.000	0.000	0.000	0.000
121	A	120	GLY	0	-0.007	0.008	10.131	0.028	0.028	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.005	-0.011	10.956	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.004	-0.010	8.776	0.143	0.143	0.000	0.000	0.000	0.000
124	A	123	HIS	0	0.041	0.022	14.025	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	124	SER	0	0.000	-0.001	15.466	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.055	0.023	14.635	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.004	-0.001	13.331	-0.132	-0.132	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.023	0.018	11.285	0.093	0.093	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.014	0.032	9.635	0.068	0.068	0.000	0.000	0.000	0.000
130	A	129	VAL	0	0.008	-0.003	9.132	-0.185	-0.185	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.787	-0.895	8.647	0.977	0.977	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.039	-0.013	5.061	0.845	0.845	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.005	0.003	4.405	-1.384	-1.229	-0.001	-0.016	-0.139	0.000
134	A	133	LYS	1	0.844	0.906	6.206	-1.314	-1.314	0.000	0.000	0.000	0.000
135	A	134	SER	0	0.005	0.001	2.534	-0.660	0.817	0.823	-0.862	-1.438	0.005
136	A	135	ASP	-1	-0.795	-0.885	2.719	-10.618	-8.641	1.262	-1.249	-1.990	-0.010
137	A	136	VAL	0	-0.017	-0.002	3.400	1.301	1.202	0.007	0.190	-0.098	0.000
138	A	137	GLN	0	-0.043	-0.027	5.566	-0.293	-0.293	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.026	0.006	2.968	-6.853	-2.698	4.274	-2.023	-6.407	0.001
140	A	139	THR	0	-0.012	-0.023	5.048	-0.928	-0.807	-0.001	-0.018	-0.101	0.000
141	A	140	ARG	1	0.889	0.937	7.581	0.101	0.101	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.849	-0.919	7.561	1.657	1.657	0.000	0.000	0.000	0.000
143	A	142	MET	0	-0.075	-0.042	5.876	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.026	-0.013	9.039	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	144	GLN	0	0.031	0.024	12.195	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.911	0.977	9.778	0.874	0.874	0.000	0.000	0.000	0.000
147	A	146	PRO	0	0.024	0.000	14.346	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.023	-0.012	14.464	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.023	0.012	10.541	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	149	GLN	0	0.000	0.013	14.962	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.794	-0.878	17.250	-0.247	-0.247	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.028	-0.014	17.020	0.005	0.005	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.041	-0.024	19.107	0.003	0.003	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.850	0.900	20.208	0.252	0.252	0.000	0.000	0.000	0.000
155	A	154	HIS	0	0.034	0.026	21.368	0.024	0.024	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.075	0.035	23.403	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.009	-0.001	23.879	0.021	0.021	0.000	0.000	0.000	0.000
158	A	157	PHE	0	-0.043	-0.025	19.242	0.004	0.004	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.920	-0.953	25.383	-0.216	-0.216	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.041	-0.007	28.552	0.024	0.024	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.010	0.005	29.998	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.035	-0.003	31.231	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.020	-0.006	32.093	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.016	-0.001	31.026	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.012	0.011	28.647	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	165	PRO	0	0.004	0.001	25.765	0.018	0.018	0.000	0.000	0.000	0.000
167	A	166	TYR	0	-0.052	-0.073	25.745	0.032	0.032	0.000	0.000	0.000	0.000
168	A	167	PHE	0	0.026	0.004	19.398	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.833	-0.899	22.622	-0.334	-0.334	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.855	-0.926	20.855	-0.601	-0.601	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.047	-0.032	18.998	0.046	0.046	0.000	0.000	0.000	0.000
172	A	171	PRO	0	-0.021	-0.003	19.879	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)