FMO DATABASE

FMODB ID: 2JQLR

Calculation Name: 4S0U-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S0U

Chain ID: C

ChEMBL ID:

UniProt ID: P26718

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	-1905677.159129
FMO2-HF: Nuclear repulsion	1833603.103682
FMO2-HF: Total energy	-72074.055448
FMO2-MP2: Total energy	-72278.344413

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:29:ASP)

Summations of interaction energy for fragment #1(C:29: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.
20.937	20.791	18.291	-9.52	-8.625	0.09

Interaction energy analysis for fragmet #1(C:29:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.865 / q_NPA : -0.923

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	C	31	HIS	1	0.808	0.884	1.711	-102.980	-104.070	17.969	-9.049	-7.830	0.092
4	C	32	SER	0	0.014	0.003	6.444	-5.821	-5.821	0.000	0.000	0.000	0.000
5	C	33	LEU	0	-0.041	-0.017	9.980	0.596	0.596	0.000	0.000	0.000	0.000
6	C	34	SER	0	0.000	-0.003	13.044	-1.301	-1.301	0.000	0.000	0.000	0.000
7	C	35	TYR	0	0.016	-0.024	16.143	0.040	0.040	0.000	0.000	0.000	0.000
8	C	36	ASP	-1	-0.799	-0.851	19.717	15.272	15.272	0.000	0.000	0.000	0.000
9	C	37	ILE	0	0.006	-0.022	22.253	-0.301	-0.301	0.000	0.000	0.000	0.000
10	C	38	THR	0	-0.043	-0.023	25.672	-0.165	-0.165	0.000	0.000	0.000	0.000
11	C	39	VAL	0	-0.002	0.001	28.978	-0.146	-0.146	0.000	0.000	0.000	0.000
12	C	40	ILE	0	-0.027	-0.020	31.938	-0.205	-0.205	0.000	0.000	0.000	0.000
13	C	41	PRO	0	0.050	0.019	35.431	-0.142	-0.142	0.000	0.000	0.000	0.000
14	C	42	LYS	1	0.972	0.990	37.930	-7.630	-7.630	0.000	0.000	0.000	0.000
15	C	43	PHE	0	-0.069	-0.038	37.587	-0.269	-0.269	0.000	0.000	0.000	0.000
16	C	44	ARG	1	0.857	0.971	37.414	-8.402	-8.402	0.000	0.000	0.000	0.000
17	C	45	PRO	0	-0.026	-0.028	38.549	-0.227	-0.227	0.000	0.000	0.000	0.000
18	C	46	GLY	0	0.008	-0.007	38.160	0.106	0.106	0.000	0.000	0.000	0.000
19	C	47	PRO	0	0.019	-0.023	35.364	0.174	0.174	0.000	0.000	0.000	0.000
20	C	48	ARG	1	0.938	0.967	34.130	-8.089	-8.089	0.000	0.000	0.000	0.000
21	C	49	TRP	0	-0.024	0.002	34.870	0.034	0.034	0.000	0.000	0.000	0.000
22	C	50	CYS	0	0.026	0.000	30.149	-0.031	-0.031	0.000	0.000	0.000	0.000
23	C	51	ALA	0	0.016	0.021	28.361	-0.160	-0.160	0.000	0.000	0.000	0.000
24	C	52	VAL	0	-0.003	-0.003	22.810	0.167	0.167	0.000	0.000	0.000	0.000
25	C	53	GLN	0	-0.044	-0.024	21.053	0.238	0.238	0.000	0.000	0.000	0.000
26	C	54	GLY	0	0.032	0.032	18.451	0.157	0.157	0.000	0.000	0.000	0.000
27	C	55	GLN	0	-0.014	-0.039	14.301	0.322	0.322	0.000	0.000	0.000	0.000
28	C	56	VAL	0	0.048	0.021	9.341	-0.017	-0.017	0.000	0.000	0.000	0.000
29	C	57	ASP	-1	-0.804	-0.884	6.378	45.315	45.315	0.000	0.000	0.000	0.000
30	C	58	GLU	-1	-0.884	-0.951	9.140	21.236	21.236	0.000	0.000	0.000	0.000
31	C	59	LYS	1	0.913	0.964	8.937	-33.450	-33.450	0.000	0.000	0.000	0.000
32	C	60	THR	0	0.029	-0.003	13.281	0.511	0.511	0.000	0.000	0.000	0.000
33	C	61	PHE	0	-0.072	-0.021	14.994	-0.198	-0.198	0.000	0.000	0.000	0.000
34	C	62	LEU	0	0.000	0.006	17.673	-0.788	-0.788	0.000	0.000	0.000	0.000
35	C	63	HIS	0	0.023	0.010	20.696	0.586	0.586	0.000	0.000	0.000	0.000
36	C	64	TYR	0	0.000	-0.002	24.046	-0.132	-0.132	0.000	0.000	0.000	0.000
37	C	65	ASP	-1	-0.846	-0.898	26.834	10.740	10.740	0.000	0.000	0.000	0.000
38	C	67	GLY	0	-0.021	0.007	32.723	-0.180	-0.180	0.000	0.000	0.000	0.000
39	C	68	ASN	0	-0.037	-0.004	31.273	-0.327	-0.327	0.000	0.000	0.000	0.000
40	C	69	LYS	1	0.933	0.956	32.491	-8.332	-8.332	0.000	0.000	0.000	0.000
41	C	70	THR	0	-0.002	-0.022	28.556	0.052	0.052	0.000	0.000	0.000	0.000
42	C	71	VAL	0	0.029	0.041	23.916	-0.208	-0.208	0.000	0.000	0.000	0.000
43	C	72	THR	0	-0.077	-0.054	25.478	-0.092	-0.092	0.000	0.000	0.000	0.000
44	C	73	PRO	0	0.002	0.000	21.784	0.406	0.406	0.000	0.000	0.000	0.000
45	C	74	VAL	0	-0.003	0.011	19.985	-0.637	-0.637	0.000	0.000	0.000	0.000
46	C	75	SER	0	-0.068	0.002	19.298	0.692	0.692	0.000	0.000	0.000	0.000
47	C	76	PRO	0	0.036	-0.023	16.993	-0.085	-0.085	0.000	0.000	0.000	0.000
48	C	77	LEU	0	0.033	0.004	12.576	-0.246	-0.246	0.000	0.000	0.000	0.000
49	C	78	GLY	0	0.089	0.038	16.113	0.186	0.186	0.000	0.000	0.000	0.000
50	C	79	LYS	1	0.875	0.927	18.839	-13.338	-13.338	0.000	0.000	0.000	0.000
51	C	80	LYS	1	0.882	0.953	14.258	-21.299	-21.299	0.000	0.000	0.000	0.000
52	C	81	LEU	0	0.066	0.054	13.186	-0.054	-0.054	0.000	0.000	0.000	0.000
53	C	82	ASN	0	-0.056	-0.025	17.214	-0.730	-0.730	0.000	0.000	0.000	0.000
54	C	83	VAL	0	-0.083	-0.046	19.496	-0.851	-0.851	0.000	0.000	0.000	0.000
55	C	84	THR	0	-0.025	0.001	15.632	-0.156	-0.156	0.000	0.000	0.000	0.000
56	C	85	MET	0	-0.013	-0.008	18.972	-1.019	-1.019	0.000	0.000	0.000	0.000
57	C	86	ALA	0	0.003	-0.001	17.569	-0.804	-0.804	0.000	0.000	0.000	0.000
58	C	87	TRP	0	-0.024	0.017	18.574	-0.553	-0.553	0.000	0.000	0.000	0.000
59	C	88	LYS	1	0.956	0.948	21.067	-12.444	-12.444	0.000	0.000	0.000	0.000
60	C	89	ALA	0	0.009	0.015	22.132	-0.640	-0.640	0.000	0.000	0.000	0.000
61	C	90	GLN	0	0.056	0.048	19.592	0.371	0.371	0.000	0.000	0.000	0.000
62	C	91	ASN	0	0.003	0.005	23.248	-0.578	-0.578	0.000	0.000	0.000	0.000
63	C	92	PRO	0	-0.005	0.003	26.436	-0.273	-0.273	0.000	0.000	0.000	0.000
64	C	93	VAL	0	0.111	0.068	23.535	-0.319	-0.319	0.000	0.000	0.000	0.000
65	C	94	LEU	0	0.009	0.006	22.743	-0.212	-0.212	0.000	0.000	0.000	0.000
66	C	95	ARG	1	0.854	0.921	26.505	-10.455	-10.455	0.000	0.000	0.000	0.000
67	C	96	GLU	-1	-0.908	-0.945	29.147	10.504	10.504	0.000	0.000	0.000	0.000
68	C	97	VAL	0	0.028	0.011	25.370	-0.210	-0.210	0.000	0.000	0.000	0.000
69	C	98	VAL	0	-0.010	-0.014	28.780	-0.229	-0.229	0.000	0.000	0.000	0.000
70	C	99	ASP	-1	-0.817	-0.893	30.970	8.703	8.703	0.000	0.000	0.000	0.000
71	C	100	ILE	0	0.033	0.026	30.669	-0.261	-0.261	0.000	0.000	0.000	0.000
72	C	101	LEU	0	-0.013	-0.025	27.689	-0.200	-0.200	0.000	0.000	0.000	0.000
73	C	102	THR	0	-0.059	-0.055	32.317	-0.291	-0.291	0.000	0.000	0.000	0.000
74	C	103	GLU	-1	-0.951	-0.966	35.547	8.249	8.249	0.000	0.000	0.000	0.000
75	C	104	GLN	0	0.018	-0.009	33.566	-0.321	-0.321	0.000	0.000	0.000	0.000
76	C	105	LEU	0	-0.037	-0.017	33.221	-0.078	-0.078	0.000	0.000	0.000	0.000
77	C	106	LEU	0	-0.078	-0.047	37.013	-0.208	-0.208	0.000	0.000	0.000	0.000
78	C	107	ASP	-1	-0.849	-0.897	39.936	7.450	7.450	0.000	0.000	0.000	0.000
79	C	108	ILE	0	-0.035	0.013	36.561	0.009	0.009	0.000	0.000	0.000	0.000
80	C	109	GLN	0	-0.015	-0.017	39.947	-0.183	-0.183	0.000	0.000	0.000	0.000
81	C	110	LEU	0	-0.001	-0.001	36.726	0.172	0.172	0.000	0.000	0.000	0.000
82	C	111	GLU	-1	-0.815	-0.891	39.953	7.474	7.474	0.000	0.000	0.000	0.000
83	C	112	ASN	0	-0.063	-0.034	41.073	-0.024	-0.024	0.000	0.000	0.000	0.000
84	C	113	TYR	0	0.031	0.017	36.293	0.039	0.039	0.000	0.000	0.000	0.000
85	C	114	THR	0	0.000	-0.003	41.131	-0.093	-0.093	0.000	0.000	0.000	0.000
86	C	115	PRO	0	-0.013	0.011	38.083	0.092	0.092	0.000	0.000	0.000	0.000
87	C	116	LYS	1	0.929	0.959	38.178	-8.448	-8.448	0.000	0.000	0.000	0.000
88	C	117	GLU	-1	-0.857	-0.906	39.247	7.818	7.818	0.000	0.000	0.000	0.000
89	C	118	PRO	0	-0.189	-0.105	38.672	-0.079	-0.079	0.000	0.000	0.000	0.000
90	C	119	LEU	0	0.094	0.035	36.433	0.209	0.209	0.000	0.000	0.000	0.000
91	C	120	THR	0	-0.037	-0.037	33.444	0.068	0.068	0.000	0.000	0.000	0.000
92	C	121	LEU	0	-0.023	0.001	29.809	0.026	0.026	0.000	0.000	0.000	0.000
93	C	122	GLN	0	0.042	0.030	24.588	-0.335	-0.335	0.000	0.000	0.000	0.000
94	C	123	ALA	0	0.000	-0.005	25.926	0.017	0.017	0.000	0.000	0.000	0.000
95	C	124	ARG	1	0.797	0.877	15.886	-17.727	-17.727	0.000	0.000	0.000	0.000
96	C	125	MET	0	-0.053	0.004	19.677	0.054	0.054	0.000	0.000	0.000	0.000
97	C	126	SER	0	0.016	-0.004	15.381	0.672	0.672	0.000	0.000	0.000	0.000
98	C	127	CYS	0	-0.035	-0.008	14.566	0.230	0.230	0.000	0.000	0.000	0.000
99	C	128	GLU	-1	-0.908	-0.960	9.595	26.538	26.538	0.000	0.000	0.000	0.000
100	C	129	GLN	0	-0.007	0.000	6.396	1.882	1.882	0.000	0.000	0.000	0.000
101	C	130	LYS	1	0.841	0.915	5.738	-22.537	-22.537	0.000	0.000	0.000	0.000
102	C	131	ALA	0	-0.017	-0.024	2.734	0.226	0.615	0.310	-0.301	-0.397	0.000
103	C	132	GLU	-1	-0.889	-0.927	3.537	30.814	31.369	0.012	-0.170	-0.398	-0.002
104	C	133	GLY	0	0.053	0.010	5.754	0.605	0.605	0.000	0.000	0.000	0.000
105	C	134	HIS	0	-0.056	-0.017	6.913	-0.233	-0.233	0.000	0.000	0.000	0.000
106	C	135	SER	0	0.017	0.010	9.280	1.548	1.548	0.000	0.000	0.000	0.000
107	C	136	SER	0	-0.058	-0.038	11.637	-1.380	-1.380	0.000	0.000	0.000	0.000
108	C	137	GLY	0	0.119	0.054	13.967	0.889	0.889	0.000	0.000	0.000	0.000
109	C	138	SER	0	-0.091	-0.034	16.624	-0.893	-0.893	0.000	0.000	0.000	0.000
110	C	139	TRP	0	0.019	0.002	19.193	0.090	0.090	0.000	0.000	0.000	0.000
111	C	140	GLN	0	-0.027	-0.018	19.548	0.033	0.033	0.000	0.000	0.000	0.000
112	C	141	PHE	0	0.040	0.022	23.729	-0.026	-0.026	0.000	0.000	0.000	0.000
113	C	142	SER	0	0.002	-0.007	26.399	-0.087	-0.087	0.000	0.000	0.000	0.000
114	C	143	ILE	0	0.033	0.033	28.955	-0.022	-0.022	0.000	0.000	0.000	0.000
115	C	144	ASP	-1	-0.832	-0.920	32.462	8.764	8.764	0.000	0.000	0.000	0.000
116	C	145	GLY	0	-0.031	-0.016	29.592	-0.094	-0.094	0.000	0.000	0.000	0.000
117	C	146	GLN	0	-0.052	-0.018	29.599	0.105	0.105	0.000	0.000	0.000	0.000
118	C	147	THR	0	0.011	-0.004	25.200	0.011	0.011	0.000	0.000	0.000	0.000
119	C	148	PHE	0	0.015	-0.017	28.279	-0.250	-0.250	0.000	0.000	0.000	0.000
120	C	149	LEU	0	-0.050	-0.024	28.162	-0.230	-0.230	0.000	0.000	0.000	0.000
121	C	150	LEU	0	0.017	0.007	22.501	0.408	0.408	0.000	0.000	0.000	0.000
122	C	151	PHE	0	0.026	0.008	23.191	-0.444	-0.444	0.000	0.000	0.000	0.000
123	C	152	ASP	-1	-0.797	-0.871	19.202	15.996	15.996	0.000	0.000	0.000	0.000
124	C	153	SER	0	0.008	-0.015	19.288	-0.419	-0.419	0.000	0.000	0.000	0.000
125	C	154	GLU	-1	-0.840	-0.906	17.939	14.699	14.699	0.000	0.000	0.000	0.000
126	C	155	LYS	1	0.796	0.874	18.147	-15.697	-15.697	0.000	0.000	0.000	0.000
127	C	156	ARG	1	0.899	0.974	22.549	-12.297	-12.297	0.000	0.000	0.000	0.000
128	C	157	MET	0	-0.028	0.006	23.830	-0.570	-0.570	0.000	0.000	0.000	0.000
129	C	158	TRP	0	0.055	0.027	24.959	0.491	0.491	0.000	0.000	0.000	0.000
130	C	159	THR	0	-0.050	-0.038	25.383	0.027	0.027	0.000	0.000	0.000	0.000
131	C	160	THR	0	0.015	0.008	27.427	0.117	0.117	0.000	0.000	0.000	0.000
132	C	161	VAL	0	-0.032	-0.002	26.416	-0.012	-0.012	0.000	0.000	0.000	0.000
133	C	162	HIS	0	0.036	0.026	29.554	-0.224	-0.224	0.000	0.000	0.000	0.000
134	C	163	PRO	0	0.029	-0.001	32.932	-0.042	-0.042	0.000	0.000	0.000	0.000
135	C	164	GLY	0	0.012	0.014	35.807	-0.207	-0.207	0.000	0.000	0.000	0.000
136	C	165	ALA	0	-0.011	-0.016	33.525	-0.009	-0.009	0.000	0.000	0.000	0.000
137	C	166	ARG	1	0.797	0.898	34.816	-7.691	-7.691	0.000	0.000	0.000	0.000
138	C	167	LYS	1	0.888	0.937	36.478	-7.461	-7.461	0.000	0.000	0.000	0.000
139	C	168	MET	0	-0.004	0.014	31.609	-0.064	-0.064	0.000	0.000	0.000	0.000
140	C	169	LYS	1	0.836	0.910	31.441	-9.348	-9.348	0.000	0.000	0.000	0.000
141	C	170	GLU	-1	-0.845	-0.936	33.499	8.135	8.135	0.000	0.000	0.000	0.000
142	C	171	LYS	1	0.801	0.903	36.262	-8.322	-8.322	0.000	0.000	0.000	0.000
143	C	172	TRP	0	0.028	-0.013	29.635	0.172	0.172	0.000	0.000	0.000	0.000
144	C	173	GLU	-1	-0.880	-0.919	32.049	9.590	9.590	0.000	0.000	0.000	0.000
145	C	174	ASN	0	-0.089	-0.065	33.102	-0.039	-0.039	0.000	0.000	0.000	0.000
146	C	175	ASP	-1	-0.869	-0.912	34.965	8.793	8.793	0.000	0.000	0.000	0.000
147	C	176	LYS	1	0.955	0.946	33.012	-8.188	-8.188	0.000	0.000	0.000	0.000
148	C	177	ASP	-1	-0.859	-0.916	31.721	9.350	9.350	0.000	0.000	0.000	0.000
149	C	178	VAL	0	0.005	0.028	30.133	0.440	0.440	0.000	0.000	0.000	0.000
150	C	179	ALA	0	0.001	0.003	28.274	0.461	0.461	0.000	0.000	0.000	0.000
151	C	180	MET	0	-0.058	-0.029	26.853	0.498	0.498	0.000	0.000	0.000	0.000
152	C	181	SER	0	0.019	0.004	26.511	0.402	0.402	0.000	0.000	0.000	0.000
153	C	182	PHE	0	-0.022	-0.028	24.834	0.460	0.460	0.000	0.000	0.000	0.000
154	C	183	HIS	0	-0.056	-0.031	21.598	0.421	0.421	0.000	0.000	0.000	0.000
155	C	184	TYR	0	0.016	-0.012	21.664	0.395	0.395	0.000	0.000	0.000	0.000
156	C	185	ILE	0	0.027	0.024	22.054	0.525	0.525	0.000	0.000	0.000	0.000
157	C	186	SER	0	-0.020	-0.028	18.740	0.569	0.569	0.000	0.000	0.000	0.000
158	C	187	MET	0	-0.012	-0.013	15.882	1.211	1.211	0.000	0.000	0.000	0.000
159	C	188	GLY	0	-0.006	0.007	17.455	0.454	0.454	0.000	0.000	0.000	0.000
160	C	189	ASP	-1	-0.918	-0.955	18.263	14.509	14.509	0.000	0.000	0.000	0.000
161	C	191	ILE	0	0.040	0.009	12.746	1.385	1.385	0.000	0.000	0.000	0.000
162	C	192	GLY	0	0.034	0.027	13.823	1.257	1.257	0.000	0.000	0.000	0.000
163	C	193	TRP	0	-0.031	-0.051	15.382	0.430	0.430	0.000	0.000	0.000	0.000
164	C	194	LEU	0	-0.008	0.005	8.911	0.560	0.560	0.000	0.000	0.000	0.000
165	C	195	GLU	-1	-0.867	-0.930	10.565	26.067	26.067	0.000	0.000	0.000	0.000
166	C	196	ASP	-1	-0.792	-0.904	11.720	18.768	18.768	0.000	0.000	0.000	0.000
167	C	197	PHE	0	-0.075	-0.065	12.234	-0.275	-0.275	0.000	0.000	0.000	0.000
168	C	198	LEU	0	0.017	0.001	5.722	0.298	0.298	0.000	0.000	0.000	0.000
169	C	199	MET	0	0.024	0.027	9.169	0.586	0.586	0.000	0.000	0.000	0.000
170	C	200	GLY	0	-0.010	-0.015	11.359	-0.803	-0.803	0.000	0.000	0.000	0.000
171	C	201	MET	0	-0.100	-0.054	8.451	-2.282	-2.282	0.000	0.000	0.000	0.000
172	C	202	ASP	-1	-0.891	-0.929	7.581	39.923	39.923	0.000	0.000	0.000	0.000
173	C	203	SER	0	-0.131	-0.046	10.399	-3.833	-3.833	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:29:ASP)