FMO DATABASE

FMODB ID: 17QYZ

Calculation Name: 4WJ7-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WJ7

Chain ID: C

ChEMBL ID:

UniProt ID: Q9BSQ5

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	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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1096672.081839
FMO2-HF: Nuclear repulsion	1046662.902203
FMO2-HF: Total energy	-50009.179635
FMO2-MP2: Total energy	-50155.382698

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(C:61:ASP)

Summations of interaction energy for fragment #1(C:61:ASP)

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.
66.573	70.36	0.012	-2.018	-1.78	0.008

Interaction energy analysis for fragmet #1(C:61:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.879 / q_NPA : -0.936

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

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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	C	63	ILE	0	0.005	0.009	3.690	3.691	7.443	0.014	-1.997	-1.769	0.008
4	C	64	GLU	-1	-0.876	-0.947	6.334	28.923	28.923	0.000	0.000	0.000	0.000
5	C	65	LYS	1	0.861	0.939	9.323	-26.260	-26.260	0.000	0.000	0.000	0.000
6	C	66	GLU	-1	-0.851	-0.911	12.852	18.009	18.009	0.000	0.000	0.000	0.000
7	C	67	VAL	0	-0.048	-0.024	16.205	-0.641	-0.641	0.000	0.000	0.000	0.000
8	C	68	LYS	1	0.935	0.981	18.761	-13.236	-13.236	0.000	0.000	0.000	0.000
9	C	69	TYR	0	-0.016	-0.001	21.052	-0.100	-0.100	0.000	0.000	0.000	0.000
10	C	70	LEU	0	-0.035	-0.016	22.761	-0.479	-0.479	0.000	0.000	0.000	0.000
11	C	71	GLY	0	0.064	0.013	25.461	-0.455	-0.455	0.000	0.000	0.000	0.000
12	C	72	GLN	0	-0.053	-0.019	23.337	0.643	0.643	0.000	0.000	0.000	0.000
13	C	73	LEU	0	-0.017	0.002	25.998	-0.413	-0.413	0.000	0.000	0.000	0.000
14	C	74	THR	0	0.055	0.005	27.523	0.147	0.147	0.000	0.000	0.000	0.000
15	C	75	SER	0	-0.009	-0.010	29.540	-0.301	-0.301	0.000	0.000	0.000	0.000
16	C	76	ILE	0	0.012	0.019	29.046	-0.336	-0.336	0.000	0.000	0.000	0.000
17	C	77	PRO	0	0.033	0.013	30.345	0.151	0.151	0.000	0.000	0.000	0.000
18	C	78	GLY	0	0.128	0.054	28.699	0.224	0.224	0.000	0.000	0.000	0.000
19	C	79	TYR	0	-0.027	-0.013	28.804	0.321	0.321	0.000	0.000	0.000	0.000
20	C	80	LEU	0	-0.037	0.016	27.902	-0.084	-0.084	0.000	0.000	0.000	0.000
21	C	81	ASN	0	0.065	0.026	28.754	0.665	0.665	0.000	0.000	0.000	0.000
22	C	82	PRO	0	0.037	0.026	24.832	-0.121	-0.121	0.000	0.000	0.000	0.000
23	C	83	SER	0	0.019	0.013	26.799	0.325	0.325	0.000	0.000	0.000	0.000
24	C	84	SER	0	-0.056	-0.022	28.734	-0.281	-0.281	0.000	0.000	0.000	0.000
25	C	85	ARG	1	0.969	0.976	31.020	-9.277	-9.277	0.000	0.000	0.000	0.000
26	C	86	THR	0	-0.014	-0.018	32.123	0.081	0.081	0.000	0.000	0.000	0.000
27	C	87	GLU	-1	-0.842	-0.924	32.496	8.934	8.934	0.000	0.000	0.000	0.000
28	C	88	ILE	0	0.023	0.014	26.990	-0.026	-0.026	0.000	0.000	0.000	0.000
29	C	89	LEU	0	0.022	-0.004	30.887	0.076	0.076	0.000	0.000	0.000	0.000
30	C	90	HIS	0	-0.001	0.031	33.172	-0.340	-0.340	0.000	0.000	0.000	0.000
31	C	91	PHE	0	-0.012	-0.028	31.805	-0.160	-0.160	0.000	0.000	0.000	0.000
32	C	92	ILE	0	0.029	0.020	28.374	0.010	0.010	0.000	0.000	0.000	0.000
33	C	93	ASP	-1	-0.886	-0.950	32.305	8.845	8.845	0.000	0.000	0.000	0.000
34	C	94	ASN	0	-0.063	-0.036	35.805	-0.276	-0.276	0.000	0.000	0.000	0.000
35	C	95	ALA	0	0.032	0.025	32.830	-0.148	-0.148	0.000	0.000	0.000	0.000
36	C	96	LYS	1	0.916	0.971	31.802	-9.756	-9.756	0.000	0.000	0.000	0.000
37	C	97	ARG	1	0.885	0.937	35.757	-8.063	-8.063	0.000	0.000	0.000	0.000
38	C	98	ALA	0	-0.043	-0.008	37.342	-0.204	-0.204	0.000	0.000	0.000	0.000
39	C	99	HIS	0	-0.043	-0.026	36.408	0.140	0.140	0.000	0.000	0.000	0.000
40	C	100	GLN	0	-0.019	-0.008	32.897	0.223	0.223	0.000	0.000	0.000	0.000
41	C	101	LEU	0	-0.017	-0.004	28.860	0.402	0.402	0.000	0.000	0.000	0.000
42	C	102	PRO	0	0.009	0.027	29.220	-0.398	-0.398	0.000	0.000	0.000	0.000
43	C	103	GLY	0	-0.016	-0.020	32.058	0.093	0.093	0.000	0.000	0.000	0.000
44	C	104	HIS	0	-0.032	-0.023	33.501	0.213	0.213	0.000	0.000	0.000	0.000
45	C	105	LEU	0	0.013	0.005	27.115	0.129	0.129	0.000	0.000	0.000	0.000
46	C	106	THR	0	0.023	0.008	29.474	0.135	0.135	0.000	0.000	0.000	0.000
47	C	107	GLN	0	0.020	-0.017	25.632	-0.175	-0.175	0.000	0.000	0.000	0.000
48	C	108	GLU	-1	-0.932	-0.948	25.193	11.567	11.567	0.000	0.000	0.000	0.000
49	C	109	HIS	0	-0.076	-0.030	25.089	0.356	0.356	0.000	0.000	0.000	0.000
50	C	110	ASP	-1	-0.825	-0.928	21.214	13.827	13.827	0.000	0.000	0.000	0.000
51	C	111	ALA	0	-0.023	-0.027	18.258	0.016	0.016	0.000	0.000	0.000	0.000
52	C	112	VAL	0	0.014	0.017	12.212	0.116	0.116	0.000	0.000	0.000	0.000
53	C	113	LEU	0	-0.004	-0.014	11.951	-0.426	-0.426	0.000	0.000	0.000	0.000
54	C	114	SER	0	-0.002	0.001	8.457	1.215	1.215	0.000	0.000	0.000	0.000
55	C	115	LEU	0	-0.028	-0.018	8.317	-2.126	-2.126	0.000	0.000	0.000	0.000
56	C	116	SER	0	0.036	0.001	4.742	4.680	4.616	-0.001	-0.017	0.083	0.000
57	C	117	ALA	0	0.049	0.011	4.761	-2.687	-2.588	-0.001	-0.004	-0.094	0.000
58	C	118	TYR	0	-0.026	0.000	5.355	-1.692	-1.692	0.000	0.000	0.000	0.000
59	C	119	ASN	0	-0.036	-0.036	8.632	-0.962	-0.962	0.000	0.000	0.000	0.000
60	C	120	VAL	0	0.046	0.034	9.669	2.050	2.050	0.000	0.000	0.000	0.000
61	C	121	LYS	1	0.862	0.939	10.338	-27.949	-27.949	0.000	0.000	0.000	0.000
62	C	122	LEU	0	0.028	0.023	13.672	0.717	0.717	0.000	0.000	0.000	0.000
63	C	123	ALA	0	0.017	0.009	15.396	-0.506	-0.506	0.000	0.000	0.000	0.000
64	C	124	TRP	0	0.042	0.026	17.174	0.186	0.186	0.000	0.000	0.000	0.000
65	C	125	ARG	1	0.903	0.937	16.792	-16.734	-16.734	0.000	0.000	0.000	0.000
66	C	126	ASP	-1	-0.980	-0.976	19.428	12.871	12.871	0.000	0.000	0.000	0.000
67	C	127	GLY	0	0.049	0.016	21.788	0.064	0.064	0.000	0.000	0.000	0.000
68	C	128	GLU	-1	-0.991	-0.989	15.403	20.340	20.340	0.000	0.000	0.000	0.000
69	C	129	ASP	-1	-0.929	-0.944	17.541	14.574	14.574	0.000	0.000	0.000	0.000
70	C	130	ILE	0	-0.087	-0.061	15.903	0.529	0.529	0.000	0.000	0.000	0.000
71	C	131	ILE	0	-0.029	-0.006	18.420	-0.718	-0.718	0.000	0.000	0.000	0.000
72	C	132	LEU	0	-0.016	-0.018	17.795	-0.731	-0.731	0.000	0.000	0.000	0.000
73	C	133	ARG	1	0.932	0.953	12.059	-19.747	-19.747	0.000	0.000	0.000	0.000
74	C	134	VAL	0	0.012	0.012	15.335	-0.788	-0.788	0.000	0.000	0.000	0.000
75	C	135	PRO	0	0.037	0.013	13.255	1.439	1.439	0.000	0.000	0.000	0.000
76	C	136	ILE	0	0.049	0.028	9.912	-0.923	-0.923	0.000	0.000	0.000	0.000
77	C	137	HIS	0	-0.025	-0.007	13.249	-0.180	-0.180	0.000	0.000	0.000	0.000
78	C	138	ASP	-1	-0.909	-0.948	16.091	13.264	13.264	0.000	0.000	0.000	0.000
79	C	139	ILE	0	-0.053	-0.030	14.506	-0.574	-0.574	0.000	0.000	0.000	0.000
80	C	140	ALA	0	-0.039	-0.013	18.065	-0.029	-0.029	0.000	0.000	0.000	0.000
81	C	141	ALA	0	-0.035	-0.033	19.933	-0.111	-0.111	0.000	0.000	0.000	0.000
82	C	142	VAL	0	0.008	0.008	17.258	0.208	0.208	0.000	0.000	0.000	0.000
83	C	143	SER	0	-0.040	-0.030	20.201	-0.069	-0.069	0.000	0.000	0.000	0.000
84	C	144	TYR	0	-0.038	-0.067	22.076	0.087	0.087	0.000	0.000	0.000	0.000
85	C	145	VAL	0	-0.030	-0.012	23.753	-0.476	-0.476	0.000	0.000	0.000	0.000
86	C	146	ARG	1	0.925	0.975	27.305	-9.783	-9.783	0.000	0.000	0.000	0.000
87	C	147	ASP	-1	-0.882	-0.955	28.739	8.948	8.948	0.000	0.000	0.000	0.000
88	C	148	ASP	-1	-0.997	-1.002	31.360	9.057	9.057	0.000	0.000	0.000	0.000
89	C	149	ALA	0	0.034	0.013	31.748	0.103	0.103	0.000	0.000	0.000	0.000
90	C	150	ALA	0	-0.034	-0.008	28.504	0.377	0.377	0.000	0.000	0.000	0.000
91	C	151	HIS	0	0.067	0.066	24.236	-0.038	-0.038	0.000	0.000	0.000	0.000
92	C	152	LEU	0	0.006	0.007	23.971	0.543	0.543	0.000	0.000	0.000	0.000
93	C	153	VAL	0	0.002	-0.004	18.773	-0.020	-0.020	0.000	0.000	0.000	0.000
94	C	154	VAL	0	-0.001	0.001	22.145	0.106	0.106	0.000	0.000	0.000	0.000
95	C	155	LEU	0	0.030	0.008	16.397	0.128	0.128	0.000	0.000	0.000	0.000
96	C	156	LYS	1	0.839	0.911	20.855	-11.241	-11.241	0.000	0.000	0.000	0.000
97	C	157	THR	0	0.021	0.014	19.312	0.374	0.374	0.000	0.000	0.000	0.000
98	C	158	ALA	0	0.044	0.023	21.144	-0.669	-0.669	0.000	0.000	0.000	0.000
99	C	159	GLN	0	-0.014	-0.006	23.104	-0.489	-0.489	0.000	0.000	0.000	0.000
100	C	191	GLU	-1	-0.943	-0.979	29.937	8.982	8.982	0.000	0.000	0.000	0.000
101	C	192	ALA	0	-0.074	-0.037	29.975	0.120	0.120	0.000	0.000	0.000	0.000
102	C	193	CYS	0	-0.083	-0.024	25.631	0.276	0.276	0.000	0.000	0.000	0.000
103	C	194	CYS	0	-0.025	-0.013	24.122	-0.376	-0.376	0.000	0.000	0.000	0.000
104	C	195	LEU	0	-0.020	-0.006	24.417	0.287	0.287	0.000	0.000	0.000	0.000
105	C	196	VAL	0	0.019	0.012	20.043	-0.261	-0.261	0.000	0.000	0.000	0.000
106	C	197	ILE	0	-0.014	-0.009	22.651	0.229	0.229	0.000	0.000	0.000	0.000
107	C	198	LEU	0	0.048	0.021	18.423	0.139	0.139	0.000	0.000	0.000	0.000
108	C	199	ALA	0	-0.027	-0.018	22.416	-0.553	-0.553	0.000	0.000	0.000	0.000
109	C	200	ALA	0	0.024	0.024	20.162	0.467	0.467	0.000	0.000	0.000	0.000
110	C	201	GLU	-1	-0.920	-0.962	20.631	14.486	14.486	0.000	0.000	0.000	0.000
111	C	202	SER	0	-0.018	-0.025	21.871	-0.533	-0.533	0.000	0.000	0.000	0.000
112	C	203	LYS	1	0.978	0.985	22.460	-11.289	-11.289	0.000	0.000	0.000	0.000
113	C	204	VAL	0	0.005	-0.005	18.919	0.175	0.175	0.000	0.000	0.000	0.000
114	C	205	ALA	0	0.072	0.054	17.765	0.666	0.666	0.000	0.000	0.000	0.000
115	C	206	ALA	0	0.024	0.012	17.372	0.829	0.829	0.000	0.000	0.000	0.000
116	C	207	GLU	-1	-0.928	-0.976	18.569	13.385	13.385	0.000	0.000	0.000	0.000
117	C	208	GLU	-1	-0.896	-0.940	13.157	21.784	21.784	0.000	0.000	0.000	0.000
118	C	209	LEU	0	0.005	-0.007	13.542	1.152	1.152	0.000	0.000	0.000	0.000
119	C	210	CYS	0	-0.064	-0.033	14.510	0.360	0.360	0.000	0.000	0.000	0.000
120	C	211	CYS	0	-0.019	-0.004	14.604	-0.186	-0.186	0.000	0.000	0.000	0.000
121	C	212	LEU	0	-0.003	0.003	9.004	0.737	0.737	0.000	0.000	0.000	0.000
122	C	213	LEU	0	0.014	-0.008	11.138	0.898	0.898	0.000	0.000	0.000	0.000
123	C	214	GLY	0	0.025	0.023	13.166	-0.260	-0.260	0.000	0.000	0.000	0.000
124	C	215	GLN	0	-0.043	-0.042	9.430	-1.302	-1.302	0.000	0.000	0.000	0.000
125	C	216	VAL	0	-0.039	-0.015	7.891	0.497	0.497	0.000	0.000	0.000	0.000
126	C	217	PHE	0	-0.027	-0.026	9.951	-0.389	-0.389	0.000	0.000	0.000	0.000
127	C	218	GLN	0	-0.068	-0.017	12.716	-1.166	-1.166	0.000	0.000	0.000	0.000
128	C	219	VAL	0	-0.051	0.005	7.948	-0.066	-0.066	0.000	0.000	0.000	0.000
129	C	220	VAL	0	-0.007	-0.006	11.392	-1.439	-1.439	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:61:ASP)