FMO DATABASE

FMODB ID: 7673K

Calculation Name: 3DWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q869A5

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1655719.648031
FMO2-HF: Nuclear repulsion	1592109.445757
FMO2-HF: Total energy	-63610.202274
FMO2-MP2: Total energy	-63796.791368

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:9:MET)

Summations of interaction energy for fragment #1(A:9: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.
-30.654	-29.445	25.516	-10.92	-15.807	0.061

Interaction energy analysis for fragmet #1(A:9:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.105 / q_NPA : 0.064

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	11	ALA	0	0.027	0.015	2.879	-1.621	0.868	0.018	-1.003	-1.505	0.002
4	A	12	ALA	0	-0.077	-0.027	2.784	-0.121	1.150	0.799	-0.619	-1.451	-0.003
5	A	13	SER	0	-0.055	-0.036	4.436	0.469	0.553	0.000	-0.021	-0.062	0.000
6	A	14	SER	0	-0.027	-0.009	7.784	-0.123	-0.123	0.000	0.000	0.000	0.000
7	A	15	ILE	0	-0.008	-0.025	7.464	0.050	0.050	0.000	0.000	0.000	0.000
8	A	16	PHE	0	-0.033	-0.014	8.534	-0.291	-0.291	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.789	-0.883	6.302	0.337	0.337	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.059	-0.043	2.687	-2.903	-1.664	1.619	-0.713	-2.145	-0.009
11	A	19	GLU	-1	-0.908	-0.937	7.533	-0.722	-0.722	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.033	-0.035	9.901	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	21	LEU	0	0.039	0.037	12.411	0.069	0.069	0.000	0.000	0.000	0.000
14	A	22	ASP	-1	-0.758	-0.898	15.711	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.015	-0.007	18.492	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.913	-0.934	20.843	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	25	HIS	0	-0.055	-0.042	18.950	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.807	0.903	19.987	0.194	0.194	0.000	0.000	0.000	0.000
19	A	27	PRO	0	0.012	-0.011	16.952	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.016	-0.029	15.582	0.053	0.053	0.000	0.000	0.000	0.000
21	A	29	ASN	0	0.013	-0.001	15.810	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.057	0.022	10.986	0.047	0.047	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.024	0.010	15.248	0.057	0.057	0.000	0.000	0.000	0.000
24	A	32	GLN	0	-0.067	-0.031	16.261	0.051	0.051	0.000	0.000	0.000	0.000
25	A	33	HIS	0	0.022	0.020	16.605	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.849	0.935	14.510	-0.198	-0.198	0.000	0.000	0.000	0.000
27	A	35	GLY	0	-0.006	-0.002	17.836	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.065	-0.035	19.802	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	37	PRO	0	-0.021	0.008	18.401	0.010	0.010	0.000	0.000	0.000	0.000
30	A	38	LEU	0	0.005	-0.005	14.464	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.027	-0.004	16.751	0.055	0.055	0.000	0.000	0.000	0.000
32	A	40	ILE	0	-0.009	-0.005	11.446	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.057	0.025	14.535	0.048	0.048	0.000	0.000	0.000	0.000
34	A	42	ASN	0	-0.017	0.012	14.042	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.017	-0.010	15.828	0.037	0.037	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.063	0.024	18.838	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	45	SER	0	-0.046	-0.030	21.533	0.005	0.005	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.939	0.970	25.136	0.057	0.057	0.000	0.000	0.000	0.000
39	A	47	CYS	0	0.067	0.049	27.877	0.001	0.001	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.037	0.030	29.671	0.003	0.003	0.000	0.000	0.000	0.000
41	A	49	TYR	0	-0.012	-0.006	29.547	0.007	0.007	0.000	0.000	0.000	0.000
42	A	50	THR	0	0.030	0.022	24.906	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.909	0.939	24.663	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	52	GLY	0	0.110	0.080	27.250	0.012	0.012	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.023	0.017	23.781	0.003	0.003	0.000	0.000	0.000	0.000
46	A	54	TYR	0	-0.015	-0.022	24.383	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.887	-0.944	25.921	0.022	0.022	0.000	0.000	0.000	0.000
48	A	56	THR	0	-0.013	0.011	24.166	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	57	ALA	0	0.020	0.018	22.359	0.005	0.005	0.000	0.000	0.000	0.000
50	A	58	THR	0	-0.013	-0.026	23.881	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	THR	0	-0.034	-0.026	26.855	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.026	-0.008	23.521	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.012	-0.002	23.573	0.000	0.000	0.000	0.000	0.000	0.000
54	A	62	ASN	0	-0.033	-0.045	25.522	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.787	0.908	29.062	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	64	TYR	0	0.001	-0.039	26.050	0.002	0.002	0.000	0.000	0.000	0.000
57	A	65	LYS	1	0.867	0.963	25.772	0.010	0.010	0.000	0.000	0.000	0.000
58	A	66	SER	0	-0.043	-0.018	26.772	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.040	-0.034	27.767	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	68	GLY	0	0.036	0.028	25.132	0.010	0.010	0.000	0.000	0.000	0.000
61	A	69	PHE	0	-0.045	-0.011	20.394	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	70	THR	0	0.013	-0.007	18.677	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.003	0.000	19.165	0.028	0.028	0.000	0.000	0.000	0.000
64	A	72	LEU	0	-0.006	0.000	14.682	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.016	-0.018	16.587	0.022	0.022	0.000	0.000	0.000	0.000
66	A	74	PHE	0	0.092	0.034	11.765	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	75	PRO	0	-0.052	-0.027	15.343	0.027	0.027	0.000	0.000	0.000	0.000
68	A	76	SER	0	0.062	0.015	15.918	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	77	ASN	0	-0.040	-0.042	15.803	0.070	0.070	0.000	0.000	0.000	0.000
70	A	78	GLN	0	-0.062	-0.038	18.359	0.017	0.017	0.000	0.000	0.000	0.000
71	A	79	PHE	0	0.034	0.027	17.058	0.031	0.031	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.058	0.018	17.536	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.038	0.035	19.236	0.009	0.009	0.000	0.000	0.000	0.000
74	A	82	GLN	0	-0.071	-0.041	14.947	0.038	0.038	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.732	-0.826	14.502	-0.370	-0.370	0.000	0.000	0.000	0.000
76	A	84	PRO	0	-0.063	-0.033	15.578	0.032	0.032	0.000	0.000	0.000	0.000
77	A	85	GLY	0	-0.024	-0.015	18.222	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	86	ASN	0	0.023	0.014	21.924	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.874	-0.942	23.098	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.865	-0.926	24.661	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.962	-0.982	26.595	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.035	-0.047	25.031	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.808	0.903	28.379	0.053	0.053	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.948	-0.959	30.584	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.007	-0.004	31.496	0.004	0.004	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.000	0.000	31.979	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	96	THR	0	-0.036	-0.019	30.102	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.978	0.985	25.486	0.140	0.140	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.015	-0.001	22.178	0.012	0.012	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.884	0.931	25.706	0.065	0.065	0.000	0.000	0.000	0.000
91	A	100	ALA	0	0.036	0.015	24.289	0.009	0.009	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.809	-0.890	26.451	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	102	PHE	0	-0.019	0.016	21.559	0.001	0.001	0.000	0.000	0.000	0.000
94	A	103	PRO	0	0.010	-0.010	19.615	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	104	ILE	0	-0.054	-0.018	19.363	0.006	0.006	0.000	0.000	0.000	0.000
96	A	105	MET	0	-0.030	-0.006	14.703	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	106	ALA	0	0.023	0.015	16.444	0.027	0.027	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.806	0.889	15.615	0.201	0.201	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.014	0.007	10.406	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	109	ASN	0	-0.001	0.019	12.215	0.075	0.075	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.033	-0.023	10.375	-0.135	-0.135	0.000	0.000	0.000	0.000
102	A	111	ASN	0	-0.068	-0.038	10.183	0.053	0.053	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.072	0.021	11.668	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.931	-0.958	10.016	-0.574	-0.574	0.000	0.000	0.000	0.000
105	A	114	ASN	0	-0.022	-0.014	9.906	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	115	ALA	0	-0.061	-0.013	7.537	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	116	HIS	0	0.059	0.041	7.132	-0.674	-0.674	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.069	0.018	2.921	-0.581	-0.060	0.127	-0.102	-0.546	0.000
109	A	118	LEU	0	0.035	0.030	2.526	-4.279	-2.832	0.990	-1.062	-1.376	-0.017
110	A	119	TYR	0	0.052	0.001	4.888	0.913	0.990	-0.001	-0.001	-0.075	0.000
111	A	120	GLU	-1	-0.797	-0.870	3.118	-0.069	0.397	0.098	-0.105	-0.460	-0.001
112	A	121	TYR	0	0.002	-0.005	2.260	1.387	3.073	2.807	-1.301	-3.192	-0.001
113	A	122	MET	0	0.013	0.019	3.554	0.617	0.317	0.044	0.499	-0.243	0.000
114	A	123	LYS	1	0.759	0.863	6.928	0.252	0.252	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.848	0.899	2.198	-20.552	-28.323	19.015	-6.492	-4.752	0.090
116	A	125	THR	0	-0.036	-0.014	6.540	-0.125	-0.125	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.802	0.905	8.637	-1.101	-1.101	0.000	0.000	0.000	0.000
118	A	127	PRO	0	0.030	0.020	11.630	-0.160	-0.160	0.000	0.000	0.000	0.000
119	A	128	GLY	0	-0.003	-0.007	12.679	-0.138	-0.138	0.000	0.000	0.000	0.000
120	A	129	ILE	0	0.052	0.015	16.191	0.019	0.019	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.016	0.006	18.990	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	131	ALA	0	0.006	-0.010	18.290	0.003	0.003	0.000	0.000	0.000	0.000
123	A	132	THR	0	0.044	0.023	14.423	0.040	0.040	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.881	0.930	6.888	-0.436	-0.436	0.000	0.000	0.000	0.000
125	A	134	ALA	0	0.013	0.012	11.801	0.005	0.005	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.001	-0.003	11.389	0.073	0.073	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.891	0.961	14.425	-0.251	-0.251	0.000	0.000	0.000	0.000
128	A	137	TRP	0	0.051	0.021	18.127	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	138	ASN	0	0.082	0.044	18.289	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	139	PHE	0	0.005	-0.023	19.101	0.017	0.017	0.000	0.000	0.000	0.000
131	A	140	THR	0	-0.045	-0.019	15.422	0.037	0.037	0.000	0.000	0.000	0.000
132	A	141	SER	0	-0.008	-0.008	15.553	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	142	PHE	0	-0.024	-0.007	10.812	0.064	0.064	0.000	0.000	0.000	0.000
134	A	143	LEU	0	0.013	0.017	14.124	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	144	ILE	0	-0.027	-0.002	11.296	0.120	0.120	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.791	-0.903	14.689	0.435	0.435	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.960	0.969	16.384	-0.192	-0.192	0.000	0.000	0.000	0.000
138	A	147	ASP	-1	-0.807	-0.892	14.994	0.235	0.235	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.017	-0.015	12.753	0.017	0.017	0.000	0.000	0.000	0.000
140	A	149	VAL	0	0.039	0.013	10.623	0.205	0.205	0.000	0.000	0.000	0.000
141	A	150	PRO	0	-0.047	-0.027	8.579	-0.190	-0.190	0.000	0.000	0.000	0.000
142	A	151	VAL	0	0.044	0.024	11.890	0.121	0.121	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.826	-0.904	15.065	0.401	0.401	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.762	0.884	11.628	-0.501	-0.501	0.000	0.000	0.000	0.000
145	A	154	PHE	0	0.000	0.007	15.783	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.004	-0.011	18.386	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.013	-0.009	20.276	0.002	0.002	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.018	0.019	22.340	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.102	-0.041	22.876	0.002	0.002	0.000	0.000	0.000	0.000
150	A	159	SER	0	-0.001	-0.026	24.823	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.067	0.006	26.308	0.011	0.011	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.855	0.917	27.409	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.831	-0.885	25.453	0.149	0.149	0.000	0.000	0.000	0.000
154	A	163	ILE	0	-0.036	-0.020	21.664	0.020	0.020	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.760	-0.866	23.935	0.107	0.107	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.834	-0.887	26.319	0.141	0.141	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.840	0.915	21.409	-0.292	-0.292	0.000	0.000	0.000	0.000
158	A	167	LEU	0	0.003	-0.001	21.468	0.013	0.013	0.000	0.000	0.000	0.000
159	A	168	ILE	0	0.032	0.016	23.359	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	169	PRO	0	-0.006	-0.002	24.905	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.086	-0.040	19.295	0.003	0.003	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.064	-0.019	23.282	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:MET)