FMO DATABASE

FMODB ID: NNK7Q

Calculation Name: 1ELK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ELK

Chain ID: A

ChEMBL ID:

UniProt ID: O60784

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	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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1496477.393133
FMO2-HF: Nuclear repulsion	1436079.527178
FMO2-HF: Total energy	-60397.865955
FMO2-MP2: Total energy	-60573.473335

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:1:SER)

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

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.
-9.546	-4.964	4.23	-4.231	-4.58	0.035

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.007

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	3	PHE	0	-0.076	-0.033	2.103	-8.911	-4.578	4.231	-4.307	-4.257	0.034
4	A	4	LEU	0	-0.017	-0.015	3.784	-1.440	-1.191	-0.001	0.076	-0.323	0.001
5	A	5	LEU	0	0.022	-0.003	6.181	0.104	0.104	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.000	0.022	9.349	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.041	0.004	11.782	-0.099	-0.099	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.006	-0.012	13.076	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.042	0.015	15.228	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.006	-0.009	16.993	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.033	0.042	15.982	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.049	0.017	18.055	0.032	0.032	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.080	0.042	18.524	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.031	0.020	18.941	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.064	-0.036	19.782	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.823	0.906	22.945	0.224	0.224	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.032	0.019	20.171	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.961	-0.971	22.438	-0.106	-0.106	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.950	0.968	24.043	0.153	0.153	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.007	0.012	26.586	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.048	-0.027	24.637	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.838	-0.889	27.344	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.023	28.697	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.120	-0.072	31.038	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.020	0.002	30.927	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.007	0.013	34.447	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.047	-0.034	35.897	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.902	-0.955	32.449	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.845	-0.909	31.762	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.021	-0.028	31.762	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.004	0.018	32.659	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.025	0.009	28.706	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.020	-0.021	28.041	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.017	-0.014	28.003	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.788	-0.870	27.467	-0.188	-0.188	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.068	-0.041	22.909	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.043	-0.024	24.080	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.834	-0.905	25.383	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.014	-0.015	21.321	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.072	-0.030	20.158	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.041	-0.052	21.634	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.961	-0.969	24.261	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.074	-0.037	20.580	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.926	-0.977	15.958	-0.599	-0.599	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.927	-0.980	14.581	-0.566	-0.566	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.041	0.040	15.697	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.015	0.005	16.491	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.984	0.983	8.026	1.941	1.941	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.926	-0.964	13.643	-0.743	-0.743	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.001	-0.017	14.932	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.007	0.014	14.516	0.042	0.042	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.871	0.933	9.955	0.764	0.764	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.005	0.002	14.078	0.089	0.089	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.046	0.020	17.526	0.055	0.055	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.937	0.978	11.385	0.804	0.804	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.842	0.929	16.058	0.142	0.142	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.883	0.945	17.413	0.173	0.173	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.009	0.007	20.392	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.005	-0.006	16.398	0.027	0.027	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.053	-0.021	19.559	0.025	0.025	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.059	-0.026	21.395	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.887	0.936	24.179	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.032	27.417	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.055	-0.016	27.235	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.015	0.005	30.063	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.795	-0.890	26.557	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.046	-0.019	24.993	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.001	0.005	26.649	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.036	0.035	28.685	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.005	-0.012	23.346	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.049	-0.027	24.195	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.020	0.003	26.177	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.026	0.050	23.580	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.014	-0.011	20.354	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.935	-0.975	24.219	-0.182	-0.182	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.048	-0.043	27.396	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	CYS	0	0.010	-0.004	23.327	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.038	-0.019	23.200	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.917	0.959	25.371	0.189	0.189	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.036	-0.018	28.086	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.022	0.028	23.567	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.036	0.019	24.479	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.003	-0.019	21.598	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.884	0.953	18.362	0.431	0.431	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.001	-0.006	18.023	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.016	-0.008	18.826	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.031	0.002	16.324	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.056	-0.009	12.693	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.041	-0.021	15.521	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.008	0.012	18.082	0.030	0.030	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.015	-0.001	14.055	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.076	0.016	13.940	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.917	-0.950	10.653	-0.892	-0.892	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.025	0.024	13.452	0.055	0.055	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.055	0.021	15.159	0.079	0.079	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.910	-0.963	15.985	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.124	-0.093	13.973	0.064	0.064	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.011	0.012	16.052	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.008	0.014	18.507	0.043	0.043	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.066	0.028	20.458	0.035	0.035	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.915	0.948	13.767	0.308	0.308	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.059	-0.029	20.995	0.037	0.037	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.032	0.022	23.419	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.030	0.013	21.752	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.060	0.009	25.759	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.916	0.965	22.204	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.038	-0.041	24.309	0.027	0.027	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.056	-0.015	26.322	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.033	0.036	27.878	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.035	0.017	30.133	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.062	0.015	32.480	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.007	0.006	33.306	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.036	0.008	27.866	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.010	-0.002	29.516	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.824	-0.926	30.380	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.879	0.954	29.118	0.151	0.151	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.006	-0.001	25.113	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.017	-0.004	27.379	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	-0.014	29.659	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.037	0.014	25.336	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.013	-0.007	24.056	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.040	0.010	26.419	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.042	-0.032	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.033	0.000	21.365	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.020	-0.001	26.439	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.889	-0.958	27.338	-0.159	-0.159	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.100	-0.046	28.313	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.009	-0.012	22.849	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.847	0.934	26.147	0.164	0.164	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.058	-0.026	28.161	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.025	0.018	24.555	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.009	-0.023	23.918	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.844	-0.906	19.212	-0.387	-0.387	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.021	0.008	19.244	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.001	-0.003	20.699	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.013	0.011	18.663	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.033	0.002	19.612	0.029	0.029	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.018	0.027	22.141	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.042	-0.027	21.752	0.030	0.030	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.008	0.011	18.768	0.020	0.020	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.008	0.013	23.246	0.024	0.024	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.830	-0.923	26.672	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.911	-0.962	24.914	-0.135	-0.135	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.009	0.003	24.950	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.871	0.924	27.924	0.150	0.150	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.904	0.952	28.892	0.142	0.142	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.793	0.905	25.840	0.133	0.133	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.011	0.017	30.910	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.073	-0.019	28.546	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.917	-0.963	32.373	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.016	-0.020	28.447	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.010	0.016	33.752	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.022	0.008	36.412	-0.005	-0.005	0.000	0.000	0.000	0.000

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Support

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