FMO DATABASE

FMODB ID: 5J4GZ

Calculation Name: 6B26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6B26

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ZMT1

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-931796.745533
FMO2-HF: Nuclear repulsion	885173.709391
FMO2-HF: Total energy	-46623.036142
FMO2-MP2: Total energy	-46757.763956

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:295:ASN)

Summations of interaction energy for fragment #1(A:295: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.
-28.646	-21.459	3.851	-3.963	-7.074	-0.007

Interaction energy analysis for fragmet #1(A:295:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.005

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	297	TYR	0	0.032	0.003	2.901	-0.155	1.839	0.080	-0.801	-1.272	0.002
4	A	298	VAL	0	-0.025	-0.003	6.698	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	299	ALA	0	0.046	0.034	10.395	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	300	LEU	0	-0.031	-0.023	13.061	0.106	0.106	0.000	0.000	0.000	0.000
7	A	301	TYR	0	-0.034	-0.025	15.773	0.007	0.007	0.000	0.000	0.000	0.000
8	A	302	LYS	1	0.905	0.948	17.420	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	303	PHE	0	0.003	0.001	16.463	0.025	0.025	0.000	0.000	0.000	0.000
10	A	304	LEU	0	-0.007	0.001	18.983	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	305	PRO	0	-0.032	-0.027	18.785	0.003	0.003	0.000	0.000	0.000	0.000
12	A	306	GLN	0	-0.042	-0.019	20.603	0.089	0.089	0.000	0.000	0.000	0.000
13	A	307	GLU	-1	-0.892	-0.935	20.602	-0.407	-0.407	0.000	0.000	0.000	0.000
14	A	308	ASN	0	-0.038	-0.025	20.713	0.006	0.006	0.000	0.000	0.000	0.000
15	A	309	ASN	0	-0.026	-0.014	17.334	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	310	ASP	-1	-0.754	-0.869	16.096	-0.715	-0.715	0.000	0.000	0.000	0.000
17	A	311	LEU	0	-0.086	-0.030	11.023	0.013	0.013	0.000	0.000	0.000	0.000
18	A	312	ALA	0	-0.006	-0.009	15.116	0.078	0.078	0.000	0.000	0.000	0.000
19	A	313	LEU	0	0.000	0.012	12.360	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	314	GLN	0	0.022	0.007	15.963	0.067	0.067	0.000	0.000	0.000	0.000
21	A	315	PRO	0	-0.002	-0.009	16.271	0.049	0.049	0.000	0.000	0.000	0.000
22	A	316	GLY	0	0.020	0.004	15.264	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	317	ASP	-1	-0.842	-0.910	12.842	0.202	0.202	0.000	0.000	0.000	0.000
24	A	318	ARG	1	0.906	0.942	8.543	-2.017	-2.017	0.000	0.000	0.000	0.000
25	A	319	ILE	0	0.008	0.006	6.806	-0.303	-0.303	0.000	0.000	0.000	0.000
26	A	320	MET	0	-0.054	-0.018	2.658	-1.219	-0.891	3.079	-0.790	-2.617	0.003
27	A	321	LEU	0	-0.013	-0.022	2.757	-1.980	-0.134	0.401	-0.757	-1.491	-0.004
28	A	322	VAL	0	-0.075	-0.043	3.006	-6.637	-4.653	0.150	-1.069	-1.064	-0.011
29	A	323	ASP	-1	-0.809	-0.889	5.815	-1.649	-1.649	0.000	0.000	0.000	0.000
30	A	324	ASP	-1	-0.904	-0.954	7.197	-1.319	-1.319	0.000	0.000	0.000	0.000
31	A	325	SER	0	-0.054	-0.035	9.346	0.402	0.402	0.000	0.000	0.000	0.000
32	A	326	ASN	0	-0.015	-0.007	12.606	0.182	0.182	0.000	0.000	0.000	0.000
33	A	327	GLU	-1	-0.943	-0.982	13.278	-0.280	-0.280	0.000	0.000	0.000	0.000
34	A	328	ASP	-1	-0.894	-0.936	14.982	-0.272	-0.272	0.000	0.000	0.000	0.000
35	A	329	TRP	0	-0.031	-0.021	14.805	0.053	0.053	0.000	0.000	0.000	0.000
36	A	330	TRP	0	-0.029	-0.003	8.287	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	331	LYS	1	0.877	0.940	9.549	2.036	2.036	0.000	0.000	0.000	0.000
38	A	332	GLY	0	0.038	-0.004	6.887	-0.778	-0.778	0.000	0.000	0.000	0.000
39	A	333	LYS	1	0.852	0.933	7.051	2.277	2.277	0.000	0.000	0.000	0.000
40	A	334	ILE	0	0.017	0.010	8.316	0.217	0.217	0.000	0.000	0.000	0.000
41	A	335	GLY	0	-0.013	0.004	11.131	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	336	ASP	-1	-0.846	-0.937	11.144	-1.374	-1.374	0.000	0.000	0.000	0.000
43	A	337	ARG	1	0.833	0.927	13.299	0.464	0.464	0.000	0.000	0.000	0.000
44	A	338	VAL	0	0.006	-0.025	10.213	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	339	GLY	0	0.027	0.016	11.489	0.202	0.202	0.000	0.000	0.000	0.000
46	A	340	PHE	0	0.005	-0.014	11.655	-0.259	-0.259	0.000	0.000	0.000	0.000
47	A	341	PHE	0	0.025	0.019	8.253	0.137	0.137	0.000	0.000	0.000	0.000
48	A	342	PRO	0	0.057	0.037	13.762	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	343	ALA	0	0.057	0.045	11.815	0.072	0.072	0.000	0.000	0.000	0.000
50	A	344	ASN	0	-0.078	-0.055	11.991	0.117	0.117	0.000	0.000	0.000	0.000
51	A	345	PHE	0	-0.026	-0.027	14.012	0.124	0.124	0.000	0.000	0.000	0.000
52	A	346	VAL	0	0.007	0.025	8.628	0.092	0.092	0.000	0.000	0.000	0.000
53	A	347	GLN	0	0.000	0.008	10.283	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	348	ARG	1	0.842	0.930	3.527	-12.567	-11.532	0.141	-0.546	-0.630	0.003
55	A	349	VAL	0	0.009	0.006	6.943	-0.689	-0.689	0.000	0.000	0.000	0.000
56	A	350	ARG	1	0.904	0.961	6.523	-1.290	-1.290	0.000	0.000	0.000	0.000
57	A	351	PRO	0	0.042	-0.002	6.375	-0.627	-0.627	0.000	0.000	0.000	0.000
58	A	352	GLY	0	-0.003	0.002	9.143	-0.328	-0.328	0.000	0.000	0.000	0.000
59	A	353	GLU	-1	-0.890	-0.929	10.974	2.516	2.516	0.000	0.000	0.000	0.000
60	A	354	ASN	0	-0.017	-0.013	12.898	0.108	0.108	0.000	0.000	0.000	0.000
61	A	355	VAL	0	-0.005	-0.016	12.851	0.096	0.096	0.000	0.000	0.000	0.000
62	A	356	TRP	0	0.014	0.016	15.781	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	357	ARG	1	0.902	0.929	18.972	-0.331	-0.331	0.000	0.000	0.000	0.000
64	A	358	CYS	0	-0.068	-0.018	21.454	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	359	CYS	0	-0.036	-0.009	24.536	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	360	GLN	0	0.008	-0.008	27.671	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	361	PRO	0	-0.042	-0.017	29.163	0.024	0.024	0.000	0.000	0.000	0.000
68	A	362	PHE	0	0.044	0.020	27.777	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	363	SER	0	-0.024	-0.013	29.619	0.007	0.007	0.000	0.000	0.000	0.000
70	A	364	GLY	0	0.051	0.021	29.841	0.001	0.001	0.000	0.000	0.000	0.000
71	A	365	ASN	0	0.040	0.014	30.878	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	366	LYS	1	0.991	0.975	26.688	-0.304	-0.304	0.000	0.000	0.000	0.000
73	A	367	GLU	-1	-0.948	-0.956	29.385	0.294	0.294	0.000	0.000	0.000	0.000
74	A	368	GLN	0	-0.014	-0.012	32.049	0.012	0.012	0.000	0.000	0.000	0.000
75	A	369	GLY	0	-0.025	0.002	27.681	0.019	0.019	0.000	0.000	0.000	0.000
76	A	370	TYR	0	-0.018	-0.001	26.982	0.044	0.044	0.000	0.000	0.000	0.000
77	A	371	MET	0	-0.090	-0.028	20.360	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	372	SER	0	0.009	-0.002	25.938	0.008	0.008	0.000	0.000	0.000	0.000
79	A	373	LEU	0	-0.031	-0.005	22.827	0.030	0.030	0.000	0.000	0.000	0.000
80	A	374	LYS	1	0.972	0.979	25.210	-0.283	-0.283	0.000	0.000	0.000	0.000
81	A	375	GLU	-1	-0.764	-0.888	25.355	0.296	0.296	0.000	0.000	0.000	0.000
82	A	376	ASN	0	-0.058	-0.043	23.735	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	377	GLN	0	-0.037	-0.002	20.770	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	378	ILE	0	0.038	0.029	15.385	0.032	0.032	0.000	0.000	0.000	0.000
85	A	379	CYS	0	-0.053	-0.006	17.612	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	380	VAL	0	0.019	0.011	12.022	0.028	0.028	0.000	0.000	0.000	0.000
87	A	381	GLY	0	0.027	0.006	15.454	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	382	VAL	0	0.033	0.025	15.444	0.131	0.131	0.000	0.000	0.000	0.000
89	A	383	GLY	0	0.078	0.043	17.773	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	384	ARG	1	0.929	0.954	17.399	-1.202	-1.202	0.000	0.000	0.000	0.000
91	A	385	SER	0	-0.108	-0.063	20.824	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	386	LYS	1	0.961	0.990	22.803	-0.559	-0.559	0.000	0.000	0.000	0.000
93	A	387	ASP	-1	-0.820	-0.921	25.485	0.488	0.488	0.000	0.000	0.000	0.000
94	A	388	ALA	0	-0.047	-0.032	28.654	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	389	ASP	-1	-0.907	-0.945	31.656	0.339	0.339	0.000	0.000	0.000	0.000
96	A	390	GLY	0	-0.022	0.006	31.110	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	391	PHE	0	-0.056	-0.026	28.051	0.006	0.006	0.000	0.000	0.000	0.000
98	A	392	ILE	0	0.050	0.019	21.255	0.029	0.029	0.000	0.000	0.000	0.000
99	A	393	ARG	1	0.916	0.974	21.775	-0.598	-0.598	0.000	0.000	0.000	0.000
100	A	394	VAL	0	-0.001	0.005	18.848	0.103	0.103	0.000	0.000	0.000	0.000
101	A	395	SER	0	0.004	-0.009	15.479	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	396	SER	0	0.003	-0.002	16.676	0.028	0.028	0.000	0.000	0.000	0.000
103	A	397	GLY	0	0.056	0.024	15.062	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	398	LYS	1	0.921	0.948	14.672	-0.299	-0.299	0.000	0.000	0.000	0.000
105	A	399	LYS	1	0.934	0.985	17.264	-0.389	-0.389	0.000	0.000	0.000	0.000
106	A	400	ARG	1	0.970	0.946	17.547	-0.966	-0.966	0.000	0.000	0.000	0.000
107	A	401	GLY	0	-0.003	0.003	20.635	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	402	LEU	0	-0.032	-0.017	23.278	0.062	0.062	0.000	0.000	0.000	0.000
109	A	403	VAL	0	-0.017	-0.008	23.695	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	404	PRO	0	0.094	0.050	26.520	0.027	0.027	0.000	0.000	0.000	0.000
111	A	405	VAL	0	-0.011	-0.024	26.079	0.024	0.024	0.000	0.000	0.000	0.000
112	A	406	ASP	-1	-0.873	-0.937	27.076	0.370	0.370	0.000	0.000	0.000	0.000
113	A	407	ALA	0	0.007	0.020	27.522	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	408	LEU	0	-0.050	-0.022	21.739	0.016	0.016	0.000	0.000	0.000	0.000
115	A	409	THR	0	0.006	0.003	23.794	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	410	GLU	-1	-0.951	-0.977	20.692	0.769	0.769	0.000	0.000	0.000	0.000
117	A	411	ILE	0	-0.023	-0.003	16.979	-0.087	-0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:295:ASN)