FMO DATABASE

FMODB ID: Z6Q6N

Calculation Name: 2W4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RSC1

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	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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1149176.625265
FMO2-HF: Nuclear repulsion	1098661.015888
FMO2-HF: Total energy	-50515.609377
FMO2-MP2: Total energy	-50666.983549

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:56:ARG)

Summations of interaction energy for fragment #1(A:56:ARG)

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.
-43.219	-42.599	6.423	-3.065	-3.98	-0.035

Interaction energy analysis for fragmet #1(A:56:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.940 / q_NPA : 0.960

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	58	ARG	0	0.066	0.088	2.007	-23.429	-22.890	6.424	-3.046	-3.918	-0.035
4	A	59	GLY	0	0.020	0.011	4.620	3.711	3.792	-0.001	-0.019	-0.062	0.000
5	A	60	PRO	0	0.012	0.007	8.143	-0.580	-0.580	0.000	0.000	0.000	0.000
6	A	61	ARG	1	0.850	0.884	9.198	29.497	29.497	0.000	0.000	0.000	0.000
7	A	62	ALA	0	0.015	0.018	12.843	0.406	0.406	0.000	0.000	0.000	0.000
8	A	63	VAL	0	0.008	0.004	16.448	-0.451	-0.451	0.000	0.000	0.000	0.000
9	A	64	PHE	0	0.007	-0.001	18.423	0.560	0.560	0.000	0.000	0.000	0.000
10	A	65	ILE	0	0.016	-0.003	21.701	-0.266	-0.266	0.000	0.000	0.000	0.000
11	A	66	LEU	0	0.026	0.013	24.523	0.441	0.441	0.000	0.000	0.000	0.000
12	A	67	PRO	0	0.010	0.011	27.808	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	68	VAL	0	-0.002	-0.009	29.727	0.343	0.343	0.000	0.000	0.000	0.000
14	A	69	THR	0	-0.026	-0.035	32.755	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	70	ALA	0	-0.015	-0.024	35.457	0.005	0.005	0.000	0.000	0.000	0.000
16	A	71	GLN	0	-0.032	-0.015	37.447	0.001	0.001	0.000	0.000	0.000	0.000
17	A	72	GLY	0	0.016	0.023	37.075	0.144	0.144	0.000	0.000	0.000	0.000
18	A	73	GLU	-1	-0.883	-0.918	37.546	-7.982	-7.982	0.000	0.000	0.000	0.000
19	A	74	ALA	0	-0.013	-0.003	33.538	-0.280	-0.280	0.000	0.000	0.000	0.000
20	A	75	VAL	0	-0.029	-0.030	32.228	0.297	0.297	0.000	0.000	0.000	0.000
21	A	76	LEU	0	-0.022	-0.009	31.722	-0.377	-0.377	0.000	0.000	0.000	0.000
22	A	77	ILE	0	0.030	0.017	28.599	0.257	0.257	0.000	0.000	0.000	0.000
23	A	78	ARG	1	0.827	0.915	33.015	8.142	8.142	0.000	0.000	0.000	0.000
24	A	79	GLN	0	0.030	0.007	27.606	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	80	PHE	0	-0.042	-0.022	31.819	0.077	0.077	0.000	0.000	0.000	0.000
26	A	81	ARG	1	0.854	0.905	26.324	11.030	11.030	0.000	0.000	0.000	0.000
27	A	82	TYR	0	0.053	0.015	29.080	0.402	0.402	0.000	0.000	0.000	0.000
28	A	83	PRO	0	-0.036	-0.036	28.074	0.255	0.255	0.000	0.000	0.000	0.000
29	A	84	LEU	0	0.016	0.019	31.088	0.160	0.160	0.000	0.000	0.000	0.000
30	A	85	ARG	1	0.820	0.920	33.800	8.869	8.869	0.000	0.000	0.000	0.000
31	A	86	ALA	0	0.058	0.036	34.910	0.291	0.291	0.000	0.000	0.000	0.000
32	A	87	THR	0	-0.021	-0.012	34.449	-0.258	-0.258	0.000	0.000	0.000	0.000
33	A	88	ILE	0	-0.007	0.001	31.571	0.193	0.193	0.000	0.000	0.000	0.000
34	A	89	THR	0	0.003	-0.001	33.183	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	90	GLU	-1	-0.826	-0.882	28.469	-11.350	-11.350	0.000	0.000	0.000	0.000
36	A	91	ILE	0	-0.043	-0.028	25.287	0.320	0.320	0.000	0.000	0.000	0.000
37	A	92	VAL	0	0.031	0.024	24.782	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	93	ALA	0	-0.042	-0.030	22.272	-0.400	-0.400	0.000	0.000	0.000	0.000
39	A	94	GLY	0	0.072	0.056	20.776	0.456	0.456	0.000	0.000	0.000	0.000
40	A	95	GLY	0	-0.071	-0.035	16.753	-0.701	-0.701	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.022	-0.009	12.231	0.355	0.355	0.000	0.000	0.000	0.000
42	A	97	GLU	-1	-0.908	-0.962	12.942	-19.320	-19.320	0.000	0.000	0.000	0.000
43	A	98	LYS	1	0.933	0.948	5.496	33.020	33.020	0.000	0.000	0.000	0.000
44	A	99	GLY	0	-0.088	-0.046	8.602	-3.357	-3.357	0.000	0.000	0.000	0.000
45	A	100	GLU	-1	-0.767	-0.843	10.299	-17.844	-17.844	0.000	0.000	0.000	0.000
46	A	101	ASP	-1	-0.823	-0.921	11.587	-24.650	-24.650	0.000	0.000	0.000	0.000
47	A	102	LEU	0	-0.033	-0.023	10.968	0.878	0.878	0.000	0.000	0.000	0.000
48	A	103	GLY	0	0.030	0.016	14.601	1.177	1.177	0.000	0.000	0.000	0.000
49	A	104	ALA	0	-0.028	-0.020	16.424	0.984	0.984	0.000	0.000	0.000	0.000
50	A	105	ALA	0	0.036	0.020	15.757	0.759	0.759	0.000	0.000	0.000	0.000
51	A	106	ALA	0	-0.029	-0.011	17.806	0.899	0.899	0.000	0.000	0.000	0.000
52	A	107	ALA	0	-0.005	-0.009	20.540	0.750	0.750	0.000	0.000	0.000	0.000
53	A	108	ARG	1	0.768	0.866	17.378	16.849	16.849	0.000	0.000	0.000	0.000
54	A	109	GLU	-1	-0.791	-0.890	20.947	-13.976	-13.976	0.000	0.000	0.000	0.000
55	A	110	LEU	0	-0.052	-0.017	23.211	0.686	0.686	0.000	0.000	0.000	0.000
56	A	111	LEU	0	-0.031	-0.015	25.767	0.613	0.613	0.000	0.000	0.000	0.000
57	A	112	GLU	-1	-0.894	-0.958	22.798	-13.146	-13.146	0.000	0.000	0.000	0.000
58	A	113	GLU	-1	-0.823	-0.919	25.715	-11.468	-11.468	0.000	0.000	0.000	0.000
59	A	114	VAL	0	-0.060	-0.031	28.299	0.480	0.480	0.000	0.000	0.000	0.000
60	A	115	GLY	0	0.021	0.027	30.241	0.450	0.450	0.000	0.000	0.000	0.000
61	A	116	GLY	0	-0.029	-0.027	29.932	0.362	0.362	0.000	0.000	0.000	0.000
62	A	117	ALA	0	0.002	0.000	28.662	-0.390	-0.390	0.000	0.000	0.000	0.000
63	A	118	ALA	0	0.016	0.001	26.914	0.353	0.353	0.000	0.000	0.000	0.000
64	A	119	SER	0	-0.009	0.001	28.520	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	120	GLU	-1	-0.880	-0.904	27.179	-10.837	-10.837	0.000	0.000	0.000	0.000
66	A	121	TRP	0	0.020	0.009	22.523	-0.095	-0.095	0.000	0.000	0.000	0.000
67	A	122	VAL	0	0.021	0.007	23.742	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	123	PRO	0	-0.026	-0.016	18.610	0.001	0.001	0.000	0.000	0.000	0.000
69	A	124	LEU	0	-0.016	0.006	20.574	0.559	0.559	0.000	0.000	0.000	0.000
70	A	125	PRO	0	-0.024	-0.017	19.286	-0.804	-0.804	0.000	0.000	0.000	0.000
71	A	126	GLY	0	0.037	0.022	16.433	0.318	0.318	0.000	0.000	0.000	0.000
72	A	127	PHE	0	-0.016	-0.007	17.508	0.405	0.405	0.000	0.000	0.000	0.000
73	A	128	TYR	0	0.021	0.012	12.290	-0.378	-0.378	0.000	0.000	0.000	0.000
74	A	129	PRO	0	-0.019	0.007	17.863	0.830	0.830	0.000	0.000	0.000	0.000
75	A	130	GLN	0	0.012	-0.018	19.758	1.021	1.021	0.000	0.000	0.000	0.000
76	A	131	PRO	0	0.010	0.015	18.410	-0.303	-0.303	0.000	0.000	0.000	0.000
77	A	132	SER	0	-0.040	-0.005	19.340	-0.367	-0.367	0.000	0.000	0.000	0.000
78	A	133	ILE	0	0.010	-0.005	21.000	0.002	0.002	0.000	0.000	0.000	0.000
79	A	134	SER	0	-0.005	-0.002	17.162	-0.828	-0.828	0.000	0.000	0.000	0.000
80	A	135	GLY	0	0.005	0.003	13.350	0.160	0.160	0.000	0.000	0.000	0.000
81	A	136	VAL	0	-0.055	-0.016	12.842	-1.476	-1.476	0.000	0.000	0.000	0.000
82	A	137	VAL	0	-0.001	0.001	11.917	0.950	0.950	0.000	0.000	0.000	0.000
83	A	138	PHE	0	-0.008	-0.013	14.378	-0.340	-0.340	0.000	0.000	0.000	0.000
84	A	139	TYR	0	0.027	-0.010	11.255	-0.806	-0.806	0.000	0.000	0.000	0.000
85	A	140	PRO	0	0.019	0.034	17.308	0.160	0.160	0.000	0.000	0.000	0.000
86	A	141	LEU	0	-0.022	-0.022	18.282	-0.381	-0.381	0.000	0.000	0.000	0.000
87	A	142	LEU	0	-0.004	0.005	22.352	0.431	0.431	0.000	0.000	0.000	0.000
88	A	143	ALA	0	0.002	0.008	25.727	-0.211	-0.211	0.000	0.000	0.000	0.000
89	A	144	LEU	0	0.022	0.004	27.188	0.460	0.460	0.000	0.000	0.000	0.000
90	A	145	GLY	0	0.039	0.011	30.450	-0.163	-0.163	0.000	0.000	0.000	0.000
91	A	146	VAL	0	-0.060	-0.031	29.885	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	147	THR	0	-0.044	-0.014	32.537	0.368	0.368	0.000	0.000	0.000	0.000
93	A	148	LEU	0	0.018	-0.006	33.248	-0.281	-0.281	0.000	0.000	0.000	0.000
94	A	149	GLY	0	-0.004	0.017	34.925	0.297	0.297	0.000	0.000	0.000	0.000
95	A	158	THR	0	-0.029	-0.030	29.856	0.011	0.011	0.000	0.000	0.000	0.000
96	A	159	ILE	0	0.039	0.020	28.453	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	160	GLU	-1	-0.859	-0.899	33.104	-7.931	-7.931	0.000	0.000	0.000	0.000
98	A	161	ARG	1	0.883	0.927	34.401	8.921	8.921	0.000	0.000	0.000	0.000
99	A	162	VAL	0	-0.036	-0.018	35.678	0.324	0.324	0.000	0.000	0.000	0.000
100	A	163	VAL	0	-0.001	0.001	36.433	-0.231	-0.231	0.000	0.000	0.000	0.000
101	A	164	LEU	0	0.010	0.011	37.803	0.277	0.277	0.000	0.000	0.000	0.000
102	A	165	PRO	0	0.054	0.021	38.481	-0.193	-0.193	0.000	0.000	0.000	0.000
103	A	166	LEU	0	0.060	0.022	34.242	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	167	ALA	0	-0.021	-0.012	38.166	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	168	GLU	-1	-0.816	-0.877	41.049	-7.421	-7.421	0.000	0.000	0.000	0.000
106	A	169	VAL	0	0.028	0.018	34.483	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	170	TYR	0	-0.035	-0.062	31.810	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	171	ARG	1	0.724	0.820	37.751	7.469	7.469	0.000	0.000	0.000	0.000
109	A	172	MET	0	-0.026	-0.019	38.003	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	173	LEU	0	-0.049	-0.027	32.338	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	174	GLU	-1	-0.871	-0.903	36.365	-8.049	-8.049	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.047	-0.011	38.770	0.066	0.066	0.000	0.000	0.000	0.000
113	A	176	GLY	0	-0.011	-0.001	37.224	0.099	0.099	0.000	0.000	0.000	0.000
114	A	177	GLU	-1	-0.844	-0.894	37.653	-7.660	-7.660	0.000	0.000	0.000	0.000
115	A	178	ILE	0	-0.050	-0.014	32.177	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	179	GLN	0	0.008	-0.005	33.592	-0.187	-0.187	0.000	0.000	0.000	0.000
117	A	180	ASP	-1	-0.758	-0.849	27.633	-11.707	-11.707	0.000	0.000	0.000	0.000
118	A	181	GLY	0	0.029	0.019	27.627	0.001	0.001	0.000	0.000	0.000	0.000
119	A	182	PRO	0	-0.014	-0.017	23.128	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	183	SER	0	0.021	-0.011	25.016	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	184	SER	0	0.018	0.000	27.640	0.236	0.236	0.000	0.000	0.000	0.000
122	A	185	LEU	0	-0.058	-0.023	23.393	0.189	0.189	0.000	0.000	0.000	0.000
123	A	186	THR	0	-0.001	-0.010	24.596	-0.212	-0.212	0.000	0.000	0.000	0.000
124	A	187	LEU	0	0.027	0.019	26.191	0.099	0.099	0.000	0.000	0.000	0.000
125	A	188	TRP	0	0.039	0.021	29.470	0.282	0.282	0.000	0.000	0.000	0.000
126	A	189	GLN	0	-0.065	-0.042	22.126	0.092	0.092	0.000	0.000	0.000	0.000
127	A	190	ALA	0	0.018	0.010	27.442	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	191	ARG	1	0.805	0.897	28.697	8.843	8.843	0.000	0.000	0.000	0.000
129	A	192	GLY	0	-0.001	0.002	31.280	0.286	0.286	0.000	0.000	0.000	0.000
130	A	193	GLU	-1	-0.765	-0.872	28.563	-10.272	-10.272	0.000	0.000	0.000	0.000
131	A	194	LEU	0	0.032	0.015	31.122	0.223	0.223	0.000	0.000	0.000	0.000
132	A	195	THR	0	-0.041	-0.026	33.666	0.351	0.351	0.000	0.000	0.000	0.000
133	A	196	ARG	1	0.821	0.904	29.131	10.385	10.385	0.000	0.000	0.000	0.000
134	A	197	ARG	1	0.734	0.824	29.217	10.491	10.491	0.000	0.000	0.000	0.000
135	A	198	GLY	0	-0.011	0.007	36.057	0.140	0.140	0.000	0.000	0.000	0.000
136	A	199	LEU	0	-0.027	-0.011	34.033	0.123	0.123	0.000	0.000	0.000	0.000
137	A	200	LEU	0	-0.052	-0.014	35.848	0.104	0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ARG)