FMO DATABASE

FMODB ID: 949Q2

Calculation Name: 5GW0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GW0

Chain ID: A

ChEMBL ID:

UniProt ID: P57768

Base Structure: X-ray

Registration Date: 2023-09-19

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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1710943.897493
FMO2-HF: Nuclear repulsion	1639108.774923
FMO2-HF: Total energy	-71835.12257
FMO2-MP2: Total energy	-72044.88896

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:106:ARG)

Summations of interaction energy for fragment #1(A:106: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.
-43.647	-42.79	5.558	-2.952	-3.463	0.001

Interaction energy analysis for fragmet #1(A:106:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.958 / q_NPA : 0.980

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	108	SER	0	0.022	0.005	3.832	2.941	4.493	-0.018	-0.691	-0.843	0.001
4	A	109	THR	0	-0.022	-0.021	6.677	0.310	0.310	0.000	0.000	0.000	0.000
5	A	110	PRO	0	0.007	0.021	7.739	1.407	1.407	0.000	0.000	0.000	0.000
6	A	111	THR	0	-0.052	-0.029	10.844	0.953	0.953	0.000	0.000	0.000	0.000
7	A	112	ILE	0	-0.046	-0.033	14.295	0.216	0.216	0.000	0.000	0.000	0.000
8	A	113	LEU	0	-0.046	-0.005	17.502	0.415	0.415	0.000	0.000	0.000	0.000
9	A	114	GLY	0	0.039	-0.002	20.235	0.564	0.564	0.000	0.000	0.000	0.000
10	A	115	TYR	0	-0.018	0.001	22.248	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	116	GLU	-1	-0.857	-0.927	24.742	-10.086	-10.086	0.000	0.000	0.000	0.000
12	A	117	VAL	0	-0.057	-0.027	27.454	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	118	MET	0	0.034	0.033	27.707	0.256	0.256	0.000	0.000	0.000	0.000
14	A	119	GLU	-1	-0.903	-0.972	30.963	-7.565	-7.565	0.000	0.000	0.000	0.000
15	A	120	GLU	-1	-0.869	-0.926	31.498	-9.000	-9.000	0.000	0.000	0.000	0.000
16	A	121	ARG	1	0.811	0.896	35.432	7.379	7.379	0.000	0.000	0.000	0.000
17	A	122	ALA	0	0.042	0.025	36.026	0.181	0.181	0.000	0.000	0.000	0.000
18	A	123	LYS	1	0.957	0.983	33.398	7.759	7.759	0.000	0.000	0.000	0.000
19	A	124	PHE	0	0.010	0.018	26.774	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	125	THR	0	0.019	0.005	25.716	0.092	0.092	0.000	0.000	0.000	0.000
21	A	126	VAL	0	-0.010	0.006	23.202	-0.254	-0.254	0.000	0.000	0.000	0.000
22	A	127	TYR	0	-0.015	-0.023	20.007	0.294	0.294	0.000	0.000	0.000	0.000
23	A	128	LYS	1	0.869	0.934	19.747	10.901	10.901	0.000	0.000	0.000	0.000
24	A	129	ILE	0	0.015	0.010	13.536	0.014	0.014	0.000	0.000	0.000	0.000
25	A	130	LEU	0	0.006	0.010	14.479	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	131	VAL	0	0.007	0.004	9.255	-1.045	-1.045	0.000	0.000	0.000	0.000
27	A	132	LYS	1	0.984	0.993	9.960	21.439	21.439	0.000	0.000	0.000	0.000
28	A	133	LYS	1	0.897	0.959	6.541	26.677	26.677	0.000	0.000	0.000	0.000
29	A	134	THR	0	-0.005	-0.009	7.183	-4.453	-4.453	0.000	0.000	0.000	0.000
30	A	135	PRO	0	-0.056	-0.047	8.906	1.367	1.367	0.000	0.000	0.000	0.000
31	A	136	GLU	-1	-0.987	-0.981	12.063	-18.046	-18.046	0.000	0.000	0.000	0.000
32	A	137	GLU	-1	-0.796	-0.886	13.227	-18.270	-18.270	0.000	0.000	0.000	0.000
33	A	138	SER	0	-0.152	-0.086	12.573	-1.651	-1.651	0.000	0.000	0.000	0.000
34	A	139	TRP	0	0.064	0.037	9.006	0.242	0.242	0.000	0.000	0.000	0.000
35	A	140	VAL	0	-0.011	-0.027	14.564	-0.519	-0.519	0.000	0.000	0.000	0.000
36	A	141	VAL	0	0.021	0.025	14.189	0.408	0.408	0.000	0.000	0.000	0.000
37	A	142	PHE	0	0.002	-0.009	16.974	0.011	0.011	0.000	0.000	0.000	0.000
38	A	143	ARG	1	0.780	0.879	15.108	15.721	15.721	0.000	0.000	0.000	0.000
39	A	144	ARG	1	1.019	1.021	19.601	10.562	10.562	0.000	0.000	0.000	0.000
40	A	145	TYR	0	-0.013	-0.029	20.953	-0.262	-0.262	0.000	0.000	0.000	0.000
41	A	146	THR	0	0.012	-0.005	21.581	-0.305	-0.305	0.000	0.000	0.000	0.000
42	A	147	ASP	-1	-0.761	-0.863	18.681	-12.679	-12.679	0.000	0.000	0.000	0.000
43	A	148	PHE	0	0.033	0.005	15.569	-0.490	-0.490	0.000	0.000	0.000	0.000
44	A	149	SER	0	-0.056	-0.030	18.055	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	150	ARG	1	0.916	0.959	19.874	11.918	11.918	0.000	0.000	0.000	0.000
46	A	151	LEU	0	0.016	0.020	12.141	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	152	ASN	0	0.024	-0.003	16.402	-0.677	-0.677	0.000	0.000	0.000	0.000
48	A	153	ASP	-1	-0.874	-0.946	17.391	-11.824	-11.824	0.000	0.000	0.000	0.000
49	A	154	LYS	1	0.846	0.911	16.306	13.612	13.612	0.000	0.000	0.000	0.000
50	A	155	LEU	0	-0.010	-0.011	11.935	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	156	LYS	1	0.841	0.917	15.869	12.060	12.060	0.000	0.000	0.000	0.000
52	A	157	GLU	-1	-0.880	-0.907	19.250	-12.568	-12.568	0.000	0.000	0.000	0.000
53	A	158	MET	0	-0.021	-0.019	14.276	0.166	0.166	0.000	0.000	0.000	0.000
54	A	159	PHE	0	-0.018	-0.021	11.384	-0.683	-0.683	0.000	0.000	0.000	0.000
55	A	160	PRO	0	0.057	0.046	16.736	0.184	0.184	0.000	0.000	0.000	0.000
56	A	161	GLY	0	-0.071	-0.032	18.941	0.447	0.447	0.000	0.000	0.000	0.000
57	A	162	PHE	0	-0.001	-0.013	12.763	-0.320	-0.320	0.000	0.000	0.000	0.000
58	A	163	ARG	1	0.946	0.983	17.283	11.788	11.788	0.000	0.000	0.000	0.000
59	A	164	LEU	0	0.035	0.025	12.346	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	165	ALA	0	-0.027	-0.024	16.997	0.645	0.645	0.000	0.000	0.000	0.000
61	A	166	LEU	0	0.005	0.018	18.158	-0.321	-0.321	0.000	0.000	0.000	0.000
62	A	167	PRO	0	0.012	0.030	20.575	0.482	0.482	0.000	0.000	0.000	0.000
63	A	168	PRO	0	0.034	0.032	23.746	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	169	LYS	1	0.939	0.978	25.120	10.486	10.486	0.000	0.000	0.000	0.000
65	A	170	ARG	1	0.879	0.938	28.846	8.921	8.921	0.000	0.000	0.000	0.000
66	A	171	TRP	0	0.015	0.018	30.990	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	172	PHE	0	-0.006	-0.008	34.502	0.114	0.114	0.000	0.000	0.000	0.000
68	A	173	LYS	1	0.971	0.992	35.702	7.757	7.757	0.000	0.000	0.000	0.000
69	A	174	ASP	-1	-0.803	-0.917	35.679	-8.232	-8.232	0.000	0.000	0.000	0.000
70	A	175	ASN	0	-0.009	-0.023	30.996	-0.400	-0.400	0.000	0.000	0.000	0.000
71	A	176	TYR	0	-0.068	-0.053	31.254	-0.236	-0.236	0.000	0.000	0.000	0.000
72	A	177	ASN	0	-0.001	0.005	33.015	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	178	ALA	0	0.048	0.024	31.812	-0.249	-0.249	0.000	0.000	0.000	0.000
74	A	179	ASP	-1	-0.818	-0.899	30.567	-8.697	-8.697	0.000	0.000	0.000	0.000
75	A	180	PHE	0	-0.059	-0.040	28.842	-0.304	-0.304	0.000	0.000	0.000	0.000
76	A	181	LEU	0	-0.030	-0.013	27.517	-0.355	-0.355	0.000	0.000	0.000	0.000
77	A	182	GLU	-1	-0.924	-0.952	25.824	-10.842	-10.842	0.000	0.000	0.000	0.000
78	A	183	ASP	-1	-0.931	-0.963	24.848	-10.894	-10.894	0.000	0.000	0.000	0.000
79	A	184	ARG	1	0.840	0.919	23.663	10.218	10.218	0.000	0.000	0.000	0.000
80	A	185	GLN	0	0.056	0.012	20.832	-0.230	-0.230	0.000	0.000	0.000	0.000
81	A	186	LEU	0	0.012	0.005	20.113	-0.801	-0.801	0.000	0.000	0.000	0.000
82	A	187	GLY	0	0.002	-0.015	19.375	-0.617	-0.617	0.000	0.000	0.000	0.000
83	A	188	LEU	0	-0.048	-0.020	18.165	-0.451	-0.451	0.000	0.000	0.000	0.000
84	A	189	GLN	0	0.097	0.054	14.860	-1.206	-1.206	0.000	0.000	0.000	0.000
85	A	190	ALA	0	0.010	0.011	14.383	-1.067	-1.067	0.000	0.000	0.000	0.000
86	A	191	PHE	0	-0.040	-0.016	14.223	-0.961	-0.961	0.000	0.000	0.000	0.000
87	A	192	LEU	0	0.046	0.013	11.543	-0.790	-0.790	0.000	0.000	0.000	0.000
88	A	193	GLN	0	0.000	0.009	9.933	-1.422	-1.422	0.000	0.000	0.000	0.000
89	A	194	ASN	0	-0.092	-0.072	9.530	-1.510	-1.510	0.000	0.000	0.000	0.000
90	A	195	LEU	0	-0.034	0.000	9.062	-0.492	-0.492	0.000	0.000	0.000	0.000
91	A	196	VAL	0	0.001	-0.020	4.766	-1.093	-1.026	-0.001	-0.003	-0.063	0.000
92	A	197	ALA	0	-0.033	-0.001	4.964	-3.039	-2.924	-0.001	-0.002	-0.112	0.000
93	A	198	HIS	0	-0.016	0.000	7.381	-0.960	-0.960	0.000	0.000	0.000	0.000
94	A	199	LYS	1	0.975	0.977	4.649	28.654	28.778	-0.001	-0.012	-0.111	0.000
95	A	200	ASP	-1	-0.885	-0.943	6.015	-25.757	-25.757	0.000	0.000	0.000	0.000
96	A	201	ILE	0	0.000	-0.004	8.221	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	202	ALA	0	-0.018	0.007	3.989	0.020	0.170	0.001	-0.041	-0.111	0.000
98	A	203	ASN	0	-0.079	-0.066	2.168	-9.982	-11.193	5.580	-2.199	-2.170	0.000
99	A	204	CYS	0	-0.022	0.012	5.200	1.460	1.457	-0.001	-0.002	0.007	0.000
100	A	205	LEU	0	0.054	0.022	8.625	-0.753	-0.753	0.000	0.000	0.000	0.000
101	A	206	ALA	0	0.065	0.025	10.958	-0.159	-0.159	0.000	0.000	0.000	0.000
102	A	207	VAL	0	-0.030	-0.009	7.263	0.780	0.780	0.000	0.000	0.000	0.000
103	A	208	ARG	1	0.807	0.884	4.537	33.024	33.087	-0.001	-0.002	-0.060	0.000
104	A	209	GLU	-1	-0.894	-0.950	8.679	-16.814	-16.814	0.000	0.000	0.000	0.000
105	A	210	PHE	0	-0.022	-0.016	11.714	0.667	0.667	0.000	0.000	0.000	0.000
106	A	211	LEU	0	-0.030	-0.031	7.362	0.558	0.558	0.000	0.000	0.000	0.000
107	A	212	CYS	0	0.008	0.017	10.907	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	213	LEU	0	-0.031	-0.018	4.814	-0.989	-0.989	0.000	0.000	0.000	0.000
109	A	214	ASP	-1	-0.881	-0.915	8.925	-28.964	-28.964	0.000	0.000	0.000	0.000
110	A	215	ASP	-1	-0.900	-0.950	11.229	-18.314	-18.314	0.000	0.000	0.000	0.000
111	A	216	PRO	0	-0.062	-0.016	12.383	0.878	0.878	0.000	0.000	0.000	0.000
112	A	217	PRO	0	0.032	0.011	14.643	0.391	0.391	0.000	0.000	0.000	0.000
113	A	218	GLY	0	0.054	0.039	17.371	0.461	0.461	0.000	0.000	0.000	0.000
114	A	219	PRO	0	-0.024	-0.023	19.165	0.333	0.333	0.000	0.000	0.000	0.000
115	A	220	PHE	0	-0.038	-0.030	22.055	0.162	0.162	0.000	0.000	0.000	0.000
116	A	221	ASP	-1	-0.833	-0.908	21.349	-12.266	-12.266	0.000	0.000	0.000	0.000
117	A	222	SER	0	-0.043	-0.020	20.090	0.154	0.154	0.000	0.000	0.000	0.000
118	A	223	LEU	0	-0.020	-0.027	21.329	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	224	GLU	-1	-0.771	-0.831	24.123	-10.324	-10.324	0.000	0.000	0.000	0.000
120	A	225	GLU	-1	-0.761	-0.864	17.537	-14.902	-14.902	0.000	0.000	0.000	0.000
121	A	226	SER	0	0.003	-0.032	20.340	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	227	ARG	1	0.744	0.844	21.703	10.385	10.385	0.000	0.000	0.000	0.000
123	A	228	ALA	0	-0.038	-0.006	22.779	0.275	0.275	0.000	0.000	0.000	0.000
124	A	229	PHE	0	-0.034	-0.013	16.508	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	230	CYS	0	-0.120	-0.073	21.101	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	231	GLU	-1	-0.771	-0.829	22.590	-10.496	-10.496	0.000	0.000	0.000	0.000
127	A	232	THR	0	-0.060	-0.077	24.988	0.067	0.067	0.000	0.000	0.000	0.000
128	A	233	LEU	0	-0.016	-0.030	28.184	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	234	GLU	-1	-0.851	-0.934	30.336	-8.655	-8.655	0.000	0.000	0.000	0.000
130	A	235	GLU	-1	-0.791	-0.859	28.227	-9.875	-9.875	0.000	0.000	0.000	0.000
131	A	236	THR	0	-0.062	-0.060	26.782	0.019	0.019	0.000	0.000	0.000	0.000
132	A	237	ASN	0	-0.066	-0.034	29.113	0.125	0.125	0.000	0.000	0.000	0.000
133	A	238	TYR	0	0.034	0.014	31.149	0.246	0.246	0.000	0.000	0.000	0.000
134	A	239	ARG	1	0.826	0.912	26.005	10.436	10.436	0.000	0.000	0.000	0.000
135	A	240	LEU	0	0.002	0.000	29.891	0.109	0.109	0.000	0.000	0.000	0.000
136	A	241	GLN	0	0.002	0.007	32.343	0.139	0.139	0.000	0.000	0.000	0.000
137	A	242	LYS	1	0.852	0.926	32.331	8.291	8.291	0.000	0.000	0.000	0.000
138	A	243	GLU	-1	-0.856	-0.938	28.854	-9.557	-9.557	0.000	0.000	0.000	0.000
139	A	244	LEU	0	-0.003	0.005	33.306	0.136	0.136	0.000	0.000	0.000	0.000
140	A	245	LEU	0	0.008	0.001	36.539	0.178	0.178	0.000	0.000	0.000	0.000
141	A	246	GLU	-1	-0.810	-0.888	33.795	-7.903	-7.903	0.000	0.000	0.000	0.000
142	A	247	LYS	1	0.880	0.927	32.059	8.825	8.825	0.000	0.000	0.000	0.000
143	A	248	GLN	0	-0.001	0.004	36.978	0.064	0.064	0.000	0.000	0.000	0.000
144	A	249	LYS	1	0.847	0.902	37.420	7.917	7.917	0.000	0.000	0.000	0.000
145	A	250	GLU	-1	-0.841	-0.902	35.131	-8.268	-8.268	0.000	0.000	0.000	0.000
146	A	251	MET	0	0.056	0.043	39.466	0.232	0.232	0.000	0.000	0.000	0.000
147	A	252	GLU	-1	-0.977	-0.988	41.774	-6.237	-6.237	0.000	0.000	0.000	0.000
148	A	253	SER	0	0.041	0.029	41.913	0.081	0.081	0.000	0.000	0.000	0.000
149	A	254	LEU	0	-0.008	-0.009	39.736	0.121	0.121	0.000	0.000	0.000	0.000
150	A	255	LYS	1	0.836	0.890	44.026	6.644	6.644	0.000	0.000	0.000	0.000
151	A	256	LYS	1	0.928	0.969	47.289	6.131	6.131	0.000	0.000	0.000	0.000
152	A	257	LEU	0	0.022	0.014	44.337	0.109	0.109	0.000	0.000	0.000	0.000
153	A	258	LEU	0	-0.034	-0.019	47.498	0.076	0.076	0.000	0.000	0.000	0.000
154	A	259	SER	0	0.008	0.001	49.157	0.132	0.132	0.000	0.000	0.000	0.000
155	A	260	GLU	-1	-0.878	-0.936	50.012	-5.980	-5.980	0.000	0.000	0.000	0.000
156	A	261	LYS	1	0.912	0.954	46.681	6.494	6.494	0.000	0.000	0.000	0.000
157	A	262	GLN	0	-0.038	-0.023	52.239	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	263	LEU	0	0.054	0.037	54.731	0.093	0.093	0.000	0.000	0.000	0.000
159	A	264	HIS	0	-0.019	-0.012	55.006	0.105	0.105	0.000	0.000	0.000	0.000
160	A	265	ILE	0	0.004	-0.007	53.439	0.067	0.067	0.000	0.000	0.000	0.000
161	A	266	ASP	-1	-0.818	-0.890	57.593	-5.135	-5.135	0.000	0.000	0.000	0.000
162	A	267	THR	0	-0.064	-0.037	60.255	0.123	0.123	0.000	0.000	0.000	0.000
163	A	268	LEU	0	-0.030	-0.024	57.185	0.087	0.087	0.000	0.000	0.000	0.000
164	A	269	GLU	-1	-0.852	-0.905	60.972	-4.898	-4.898	0.000	0.000	0.000	0.000
165	A	270	ASN	0	-0.048	-0.019	63.233	0.125	0.125	0.000	0.000	0.000	0.000
166	A	271	ARG	1	0.951	0.987	64.114	4.748	4.748	0.000	0.000	0.000	0.000
167	A	272	ILE	0	0.005	-0.006	61.788	0.061	0.061	0.000	0.000	0.000	0.000
168	A	273	ARG	1	0.885	0.923	64.710	4.803	4.803	0.000	0.000	0.000	0.000
169	A	274	THR	0	-0.039	-0.021	69.007	0.076	0.076	0.000	0.000	0.000	0.000
170	A	275	LEU	0	-0.012	-0.014	67.008	0.040	0.040	0.000	0.000	0.000	0.000
171	A	276	SER	0	-0.108	-0.046	69.769	0.046	0.046	0.000	0.000	0.000	0.000
172	A	277	LEU	0	-0.044	-0.019	71.511	0.046	0.046	0.000	0.000	0.000	0.000
173	A	278	GLU	-1	-0.974	-0.972	73.693	-4.190	-4.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:106:ARG)