FMO DATABASE

FMODB ID: QYYNY

Calculation Name: 4K7E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K7E

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IVU2

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1484650.283852
FMO2-HF: Nuclear repulsion	1423804.645314
FMO2-HF: Total energy	-60845.638539
FMO2-MP2: Total energy	-61020.099595

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:355:ASN)

Summations of interaction energy for fragment #1(A:355:ASN)

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.
-10.471	-7.035	0.804	-1.498	-2.739	0.007

Interaction energy analysis for fragmet #1(A:355:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.040

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	357	THR	0	-0.015	-0.017	3.270	-3.668	-1.662	0.009	-1.030	-0.985	-0.002
4	A	358	GLU	-1	-0.820	-0.937	5.810	-1.643	-1.643	0.000	0.000	0.000	0.000
5	A	359	ILE	0	-0.025	-0.005	7.559	0.400	0.400	0.000	0.000	0.000	0.000
6	A	360	GLN	0	0.023	0.020	6.710	-0.333	-0.333	0.000	0.000	0.000	0.000
7	A	361	GLU	-1	-0.896	-0.952	4.701	-2.441	-2.276	-0.001	-0.007	-0.156	0.000
8	A	362	ALA	0	-0.051	-0.027	8.527	0.161	0.161	0.000	0.000	0.000	0.000
9	A	363	VAL	0	0.016	0.011	11.877	0.104	0.104	0.000	0.000	0.000	0.000
10	A	364	ILE	0	-0.011	-0.008	8.005	0.098	0.098	0.000	0.000	0.000	0.000
11	A	365	ARG	1	0.929	0.962	9.968	0.759	0.759	0.000	0.000	0.000	0.000
12	A	366	GLU	-1	-0.945	-0.967	12.912	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	367	ALA	0	-0.025	-0.018	14.736	0.022	0.022	0.000	0.000	0.000	0.000
14	A	368	VAL	0	0.010	-0.011	12.549	0.022	0.022	0.000	0.000	0.000	0.000
15	A	369	GLY	0	-0.010	0.003	15.723	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	370	LYS	1	0.864	0.946	18.204	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	371	LEU	0	-0.044	-0.002	16.985	0.020	0.020	0.000	0.000	0.000	0.000
18	A	372	ASP	-1	-0.814	-0.873	20.903	0.053	0.053	0.000	0.000	0.000	0.000
19	A	373	PRO	0	0.009	-0.017	22.041	0.023	0.023	0.000	0.000	0.000	0.000
20	A	374	THR	0	-0.127	-0.079	23.757	0.007	0.007	0.000	0.000	0.000	0.000
21	A	375	ASN	0	0.001	0.009	26.042	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	376	THR	0	0.012	-0.004	25.229	0.006	0.006	0.000	0.000	0.000	0.000
23	A	377	LEU	0	-0.008	-0.001	18.291	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	378	TRP	0	-0.028	-0.022	22.259	0.016	0.016	0.000	0.000	0.000	0.000
25	A	379	LEU	0	-0.039	-0.025	15.119	0.021	0.021	0.000	0.000	0.000	0.000
26	A	380	ASP	-1	-0.857	-0.937	18.530	0.556	0.556	0.000	0.000	0.000	0.000
27	A	381	ILE	0	-0.032	-0.028	13.940	0.101	0.101	0.000	0.000	0.000	0.000
28	A	382	GLU	-1	-0.856	-0.904	16.533	0.664	0.664	0.000	0.000	0.000	0.000
29	A	383	GLY	0	0.012	-0.008	15.970	0.158	0.158	0.000	0.000	0.000	0.000
30	A	384	PRO	0	-0.024	-0.012	14.098	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	385	ALA	0	0.095	0.038	13.647	0.194	0.194	0.000	0.000	0.000	0.000
32	A	386	THR	0	-0.035	-0.033	10.746	0.076	0.076	0.000	0.000	0.000	0.000
33	A	387	ASP	-1	-0.976	-1.009	9.352	3.028	3.028	0.000	0.000	0.000	0.000
34	A	388	PRO	0	-0.001	0.032	9.549	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	389	VAL	0	-0.034	-0.037	11.813	0.252	0.252	0.000	0.000	0.000	0.000
36	A	390	GLU	-1	-0.701	-0.843	14.420	0.714	0.714	0.000	0.000	0.000	0.000
37	A	391	MET	0	-0.065	-0.012	11.916	0.137	0.137	0.000	0.000	0.000	0.000
38	A	392	ALA	0	0.033	0.011	15.037	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	393	LEU	0	-0.001	-0.009	14.451	0.000	0.000	0.000	0.000	0.000	0.000
40	A	394	PHE	0	0.037	0.018	18.650	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	395	GLN	0	0.024	-0.008	22.188	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	396	PRO	0	0.029	0.032	24.540	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	397	ALA	0	-0.005	-0.004	28.116	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	398	GLY	0	-0.006	0.000	26.845	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	399	LYS	1	0.878	0.957	27.327	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	400	GLN	0	0.006	0.007	22.861	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	401	TYR	0	0.012	-0.007	20.427	0.021	0.021	0.000	0.000	0.000	0.000
48	A	402	ILE	0	-0.025	-0.009	14.380	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	403	HIS	0	-0.065	-0.066	16.908	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	404	CYS	0	-0.043	-0.019	12.141	0.019	0.019	0.000	0.000	0.000	0.000
51	A	405	PHE	0	0.087	0.047	14.238	0.109	0.109	0.000	0.000	0.000	0.000
52	A	406	ARG	1	0.845	0.946	11.636	-1.637	-1.637	0.000	0.000	0.000	0.000
53	A	432	ALA	0	0.066	0.024	4.694	-0.999	-0.998	-0.001	-0.007	0.007	0.000
54	A	433	MET	0	0.005	-0.005	5.201	1.986	1.998	-0.001	0.000	-0.010	0.000
55	A	434	PRO	0	0.056	0.028	4.913	-0.098	-0.128	-0.001	-0.007	0.039	0.000
56	A	435	GLY	0	0.011	0.016	2.821	-0.956	0.373	0.744	-0.780	-1.294	0.006
57	A	436	VAL	0	0.012	-0.006	3.505	-4.548	-4.643	0.056	0.334	-0.295	0.003
58	A	437	LEU	0	0.049	0.029	6.787	-0.885	-0.885	0.000	0.000	0.000	0.000
59	A	438	SER	0	-0.056	-0.034	4.472	-0.920	-0.872	-0.001	-0.001	-0.045	0.000
60	A	439	TYR	0	0.006	0.005	5.021	-0.598	-0.598	0.000	0.000	0.000	0.000
61	A	440	VAL	0	0.049	0.017	6.597	-0.241	-0.241	0.000	0.000	0.000	0.000
62	A	441	ILE	0	-0.030	-0.002	9.706	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	442	GLY	0	-0.026	-0.019	9.366	-0.108	-0.108	0.000	0.000	0.000	0.000
64	A	443	LEU	0	-0.049	-0.022	10.121	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	444	LEU	0	-0.027	0.009	12.631	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	445	PRO	0	0.055	0.023	15.490	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	446	PRO	0	0.013	-0.003	18.772	0.032	0.032	0.000	0.000	0.000	0.000
68	A	447	ASP	-1	-0.923	-0.957	20.253	0.058	0.058	0.000	0.000	0.000	0.000
69	A	448	MET	0	-0.014	0.012	20.303	0.007	0.007	0.000	0.000	0.000	0.000
70	A	449	VAL	0	-0.021	-0.017	21.725	0.019	0.019	0.000	0.000	0.000	0.000
71	A	450	VAL	0	-0.001	0.004	18.369	0.005	0.005	0.000	0.000	0.000	0.000
72	A	451	THR	0	-0.041	-0.025	21.672	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	452	THR	0	0.033	0.014	20.529	0.038	0.038	0.000	0.000	0.000	0.000
74	A	453	GLN	0	0.004	0.004	23.240	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	454	GLY	0	-0.025	-0.017	23.919	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	455	SER	0	-0.081	-0.073	20.907	0.050	0.050	0.000	0.000	0.000	0.000
77	A	456	ASP	-1	-0.887	-0.937	21.019	0.383	0.383	0.000	0.000	0.000	0.000
78	A	457	ASP	-1	-0.930	-0.984	17.496	0.657	0.657	0.000	0.000	0.000	0.000
79	A	458	ILE	0	0.016	0.010	16.198	0.059	0.059	0.000	0.000	0.000	0.000
80	A	459	ARG	1	0.831	0.899	16.462	-0.303	-0.303	0.000	0.000	0.000	0.000
81	A	460	LYS	1	0.926	0.965	17.306	-0.492	-0.492	0.000	0.000	0.000	0.000
82	A	461	LEU	0	-0.007	-0.006	10.992	0.004	0.004	0.000	0.000	0.000	0.000
83	A	462	PHE	0	0.039	0.004	12.839	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	463	ASP	-1	-0.847	-0.917	14.384	0.243	0.243	0.000	0.000	0.000	0.000
85	A	464	LEU	0	-0.049	-0.030	12.657	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	465	HIS	1	0.794	0.905	7.087	-1.142	-1.142	0.000	0.000	0.000	0.000
87	A	466	GLY	0	-0.001	0.003	11.471	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	467	ARG	1	0.735	0.837	13.099	-0.182	-0.182	0.000	0.000	0.000	0.000
89	A	468	ARG	1	0.940	0.958	15.866	-0.105	-0.105	0.000	0.000	0.000	0.000
90	A	469	ASP	-1	-0.792	-0.854	18.176	0.111	0.111	0.000	0.000	0.000	0.000
91	A	470	LEU	0	0.002	0.031	15.503	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	471	LYS	1	0.871	0.944	19.891	-0.114	-0.114	0.000	0.000	0.000	0.000
93	A	472	LEU	0	-0.023	-0.004	19.557	0.014	0.014	0.000	0.000	0.000	0.000
94	A	473	VAL	0	-0.012	0.004	23.319	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	474	ASP	-1	-0.786	-0.846	24.791	0.379	0.379	0.000	0.000	0.000	0.000
96	A	475	VAL	0	0.009	-0.006	26.932	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	476	ARG	1	0.920	0.952	29.189	-0.252	-0.252	0.000	0.000	0.000	0.000
98	A	477	LEU	0	-0.003	0.023	31.122	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	478	THR	0	0.030	0.012	32.449	0.014	0.014	0.000	0.000	0.000	0.000
100	A	479	SER	0	0.047	0.002	33.269	0.005	0.005	0.000	0.000	0.000	0.000
101	A	480	GLU	-1	-1.001	-0.999	34.298	0.174	0.174	0.000	0.000	0.000	0.000
102	A	481	GLN	0	0.015	0.002	35.945	0.005	0.005	0.000	0.000	0.000	0.000
103	A	482	ALA	0	0.012	0.014	31.440	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	483	ARG	1	0.968	0.978	33.166	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	484	GLN	0	-0.051	0.001	35.352	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	485	PHE	0	-0.009	-0.018	34.734	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	486	ASP	-1	-0.848	-0.925	32.029	0.281	0.281	0.000	0.000	0.000	0.000
108	A	487	GLN	0	0.038	0.007	33.296	0.012	0.012	0.000	0.000	0.000	0.000
109	A	488	GLN	0	0.054	0.014	35.437	0.008	0.008	0.000	0.000	0.000	0.000
110	A	489	VAL	0	0.005	0.009	29.650	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	490	TRP	0	-0.008	-0.013	26.584	0.008	0.008	0.000	0.000	0.000	0.000
112	A	491	GLU	-1	-1.033	-1.005	31.844	0.167	0.167	0.000	0.000	0.000	0.000
113	A	492	LYS	1	0.892	0.957	32.600	-0.165	-0.165	0.000	0.000	0.000	0.000
114	A	493	TYR	0	-0.019	-0.039	27.955	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	494	GLY	0	0.074	0.049	27.759	0.025	0.025	0.000	0.000	0.000	0.000
116	A	495	HIS	0	-0.068	-0.043	27.781	0.024	0.024	0.000	0.000	0.000	0.000
117	A	496	LEU	0	-0.053	-0.023	23.852	0.004	0.004	0.000	0.000	0.000	0.000
118	A	497	CYS	0	-0.058	-0.008	21.893	0.063	0.063	0.000	0.000	0.000	0.000
119	A	498	LYS	1	0.922	0.986	23.677	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	522	GLU	-1	-0.946	-0.976	32.159	0.255	0.255	0.000	0.000	0.000	0.000
121	A	523	PRO	0	-0.087	-0.042	28.595	0.021	0.021	0.000	0.000	0.000	0.000
122	A	524	HIS	0	-0.011	-0.013	25.642	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	526	ALA	0	0.060	0.036	19.253	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	527	LEU	0	-0.015	-0.014	21.189	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	528	LEU	0	0.021	-0.028	22.459	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	529	ASP	-1	-0.782	-0.876	24.260	0.390	0.390	0.000	0.000	0.000	0.000
127	A	530	CYS	0	-0.062	-0.031	22.750	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	531	ILE	0	-0.022	-0.001	25.557	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	532	MET	0	-0.021	0.014	28.275	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	533	PHE	0	0.018	-0.008	28.080	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	534	GLN	0	-0.029	-0.012	28.686	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	535	SER	0	0.018	-0.001	30.538	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	536	VAL	0	-0.039	-0.014	33.368	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	537	LEU	0	-0.091	-0.040	30.788	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	538	ASP	-1	-0.897	-0.943	33.642	0.160	0.160	0.000	0.000	0.000	0.000
136	A	539	GLY	0	-0.050	-0.012	36.196	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	540	LYS	1	0.857	0.909	37.434	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	541	LEU	0	0.021	0.021	34.551	0.008	0.008	0.000	0.000	0.000	0.000
139	A	542	TYR	0	-0.008	-0.018	29.768	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	543	GLU	-1	-0.930	-0.987	33.341	0.151	0.151	0.000	0.000	0.000	0.000
141	A	544	GLU	-1	-0.942	-0.961	31.442	0.117	0.117	0.000	0.000	0.000	0.000
142	A	545	GLU	-1	-0.951	-0.971	31.609	0.162	0.162	0.000	0.000	0.000	0.000
143	A	546	LEU	0	-0.044	-0.011	26.012	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	547	THR	0	-0.019	-0.008	23.996	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	548	PRO	0	-0.006	0.008	20.946	0.013	0.013	0.000	0.000	0.000	0.000
146	A	549	LEU	0	-0.023	-0.022	18.740	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	550	LEU	0	-0.029	-0.035	12.714	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	551	PRO	0	-0.037	0.018	16.127	0.055	0.055	0.000	0.000	0.000	0.000
149	A	552	SER	0	0.035	-0.004	15.492	0.007	0.007	0.000	0.000	0.000	0.000
150	A	553	SER	0	-0.017	0.004	11.887	-0.074	-0.074	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:355:ASN)