FMO DATABASE

FMODB ID: KG5J3

Calculation Name: 3US6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3US6

Chain ID: A

ChEMBL ID:

UniProt ID: B7FGU6

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1419664.224078
FMO2-HF: Nuclear repulsion	1358636.183372
FMO2-HF: Total energy	-61028.040706
FMO2-MP2: Total energy	-61203.076807

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-10.22	-6.022	0.73	-1.411	-3.516	0.007

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.967

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	4	GLY	0	-0.022	-0.014	3.624	-6.618	-5.177	0.016	-0.605	-0.852	0.003
4	A	5	GLN	0	0.025	0.015	2.738	-8.717	-7.594	0.243	-0.359	-1.006	0.002
5	A	6	MET	0	0.066	0.040	2.426	-5.945	-4.311	0.471	-0.447	-1.658	0.002
6	A	7	ARG	1	0.909	0.940	5.624	-29.148	-29.148	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.894	0.940	5.703	-33.884	-33.884	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.001	-0.010	5.866	1.391	1.391	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.011	-0.007	9.558	-1.735	-1.735	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.008	-0.003	11.697	-1.877	-1.877	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.857	-0.930	12.792	18.890	18.890	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.031	-0.010	13.380	-1.468	-1.468	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.063	0.044	15.184	-1.363	-1.363	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.837	0.912	16.445	-18.338	-18.338	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.063	-0.036	18.145	-0.866	-0.866	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.034	0.017	19.103	-0.517	-0.517	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.002	-0.002	21.401	-0.756	-0.756	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.084	-0.039	22.603	-0.405	-0.405	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.844	-0.915	22.323	13.660	13.660	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.021	0.016	25.789	-0.411	-0.411	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.063	-0.044	23.774	-0.283	-0.283	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.024	-0.005	21.141	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.781	-0.891	25.283	10.269	10.269	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.015	-0.002	26.445	0.319	0.319	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.037	-0.021	27.963	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.001	-0.006	19.754	0.092	0.092	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.009	-0.010	22.506	0.274	0.274	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.009	0.017	24.695	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.025	-0.007	24.710	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.033	-0.005	18.678	-0.214	-0.214	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.061	-0.019	23.018	0.055	0.055	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.048	-0.008	25.694	-0.238	-0.238	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.002	0.035	18.618	-0.495	-0.495	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.829	-0.909	21.503	12.347	12.347	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.954	-0.980	20.391	13.836	13.836	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.112	-0.068	21.328	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.078	-0.055	23.620	-0.139	-0.139	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.035	0.023	18.502	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.864	-0.932	18.082	17.593	17.593	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.024	0.019	20.928	-0.363	-0.363	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.004	-0.018	20.486	-0.318	-0.318	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.035	0.018	18.489	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.913	-0.946	21.228	11.844	11.844	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.036	-0.011	24.703	-0.493	-0.493	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.024	-0.025	22.131	-0.348	-0.348	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.014	-0.015	23.428	-0.159	-0.159	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.000	0.007	25.621	-0.405	-0.405	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.014	0.010	27.139	-0.422	-0.422	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.006	-0.003	22.312	-0.283	-0.283	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.862	-0.920	28.282	10.572	10.572	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.918	-0.972	30.787	8.520	8.520	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.015	-0.012	30.892	-0.340	-0.340	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.869	-0.913	29.018	11.046	11.046	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.861	0.937	33.010	-9.399	-9.399	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.055	0.035	36.201	-0.258	-0.258	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.001	0.002	32.713	-0.224	-0.224	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.882	0.947	34.921	-8.996	-8.996	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.886	-0.931	38.147	7.638	7.638	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.062	-0.035	38.813	-0.248	-0.248	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.040	-0.047	38.622	-0.086	-0.086	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.001	0.005	41.161	-0.163	-0.163	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.000	0.007	43.962	-0.195	-0.195	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.016	-0.016	42.830	-0.176	-0.176	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.946	-0.960	43.007	7.384	7.384	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.036	-0.015	46.408	-0.219	-0.219	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.048	-0.029	49.860	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.006	-0.006	53.084	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.003	0.015	47.514	0.046	0.046	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.858	-0.923	50.548	6.217	6.217	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.069	-0.007	49.260	0.159	0.159	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.983	0.998	49.030	-6.000	-6.000	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.903	0.946	46.066	-6.874	-6.874	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.008	0.000	44.247	0.177	0.177	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.796	-0.885	44.227	7.202	7.202	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.009	-0.006	44.396	0.149	0.149	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.036	0.024	41.451	0.025	0.025	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.040	0.022	39.903	0.259	0.259	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.017	-0.011	39.487	0.326	0.326	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.035	-0.010	37.790	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.000	0.002	32.103	0.183	0.183	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.958	0.994	35.069	-7.767	-7.767	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.023	-0.007	35.498	0.185	0.185	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.062	0.028	33.181	0.185	0.185	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.029	-0.001	30.847	0.292	0.292	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.049	-0.039	30.535	0.305	0.305	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.073	-0.039	31.461	0.197	0.197	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.031	0.009	25.811	0.156	0.156	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.025	0.022	26.380	0.468	0.468	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.019	0.023	27.391	0.245	0.245	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.078	-0.062	28.302	-0.543	-0.543	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.850	0.892	28.032	-11.645	-11.645	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.024	0.031	29.366	-0.297	-0.297	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.955	0.997	32.054	-9.808	-9.808	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.016	-0.024	34.042	-0.428	-0.428	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.003	-0.010	33.985	-0.299	-0.299	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.028	-0.011	35.505	-0.253	-0.253	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.038	-0.023	38.300	-0.262	-0.262	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.010	-0.003	39.730	-0.224	-0.224	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.037	-0.008	39.699	-0.198	-0.198	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.746	0.838	42.135	-7.205	-7.205	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.012	0.016	44.168	-0.229	-0.229	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.009	-0.005	42.694	-0.155	-0.155	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.056	-0.027	46.126	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.879	-0.924	48.085	6.487	6.487	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.966	-0.979	50.173	6.048	6.048	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.100	-0.034	51.055	-0.176	-0.176	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.011	0.018	49.257	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.071	0.027	48.643	0.166	0.166	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.853	-0.935	47.291	6.810	6.810	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.076	-0.038	45.298	0.190	0.190	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.007	-0.001	43.901	0.205	0.205	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.895	0.960	42.882	-6.600	-6.600	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.926	0.955	40.968	-6.989	-6.989	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.005	0.026	39.367	0.249	0.249	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.022	0.036	37.963	0.269	0.269	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.030	-0.002	34.460	0.137	0.137	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.030	-0.039	34.615	0.480	0.480	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.039	0.015	33.603	0.336	0.336	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.963	0.990	32.748	-9.018	-9.018	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.020	-0.006	30.216	0.217	0.217	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.758	-0.865	29.015	11.461	11.461	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.066	-0.050	28.250	0.510	0.510	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.013	0.005	26.982	0.412	0.412	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.022	0.007	24.601	0.713	0.713	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.030	0.004	23.227	0.721	0.721	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.863	0.943	22.680	-11.731	-11.731	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.021	-0.027	20.735	1.039	1.039	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.827	0.913	18.751	-13.879	-13.879	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.039	0.004	17.785	1.122	1.122	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.846	-0.906	17.713	16.527	16.527	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.101	-0.054	13.608	1.305	1.305	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.001	-0.006	13.232	1.894	1.894	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.011	0.009	13.370	1.122	1.122	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.851	0.921	11.910	-18.899	-18.899	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.004	0.014	7.200	1.965	1.965	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.851	-0.933	8.908	21.210	21.210	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.003	-0.006	10.815	1.205	1.205	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.041	-0.016	6.190	1.506	1.506	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.042	-0.032	6.450	2.352	2.352	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.029	0.017	7.458	0.339	0.339	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.015	0.010	9.064	-0.751	-0.751	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.075	-0.041	5.247	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.002	0.003	6.969	0.810	0.810	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.048	-0.017	8.783	-1.029	-1.029	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.024	0.003	9.537	-1.320	-1.320	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.028	0.028	11.343	1.729	1.729	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.100	-0.041	11.524	-1.132	-1.132	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.043	0.031	14.485	-1.072	-1.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)