FMO DATABASE

FMODB ID: JQNR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1496829.057137
FMO2-HF: Nuclear repulsion	1436430.367661
FMO2-HF: Total energy	-60398.689476
FMO2-MP2: Total energy	-60574.23564

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.
-7.701	-1.848	1.67	-3.594	-3.929	0.027

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 : 0.013 / q_NPA : 0.006

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	-0.061	-0.022	2.355	-7.535	-1.948	1.671	-3.580	-3.678	0.027
4	A	4	LEU	0	-0.010	-0.012	4.002	-0.989	-0.723	-0.001	-0.014	-0.251	0.000
5	A	5	LEU	0	0.022	-0.002	6.508	0.133	0.133	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.006	0.025	9.640	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.063	0.000	12.124	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.005	-0.008	13.492	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.021	0.008	15.577	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.002	-0.005	17.363	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.039	0.050	16.105	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.057	0.020	18.165	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.061	0.023	18.664	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.037	0.023	19.085	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.077	-0.040	19.933	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.873	0.934	23.075	0.232	0.232	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.024	0.016	20.300	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.907	-0.933	22.725	-0.136	-0.136	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.840	0.900	24.247	0.177	0.177	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.006	0.012	26.746	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.038	-0.031	24.810	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.804	-0.893	27.521	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	-0.010	29.007	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.084	-0.048	31.340	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.026	0.004	31.160	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.017	-0.005	34.682	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.027	-0.026	36.077	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.858	-0.922	32.008	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.829	-0.899	32.025	-0.124	-0.124	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.022	-0.029	31.763	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.002	0.018	32.850	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.027	0.008	28.635	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.037	-0.028	28.239	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.003	-0.004	28.127	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.758	-0.851	27.982	-0.199	-0.199	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.067	-0.041	23.121	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.043	-0.029	24.241	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.835	-0.910	25.409	-0.218	-0.218	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.008	-0.013	21.557	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.077	-0.029	20.237	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.046	-0.054	21.606	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.954	-0.958	24.202	-0.218	-0.218	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.076	-0.040	20.835	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.852	-0.932	16.163	-0.550	-0.550	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.930	-0.976	14.849	-0.553	-0.553	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.025	0.028	15.881	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.019	0.010	16.273	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.973	0.983	9.143	1.544	1.544	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.923	-0.972	13.492	-0.814	-0.814	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.005	-0.010	15.119	0.047	0.047	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.001	0.011	14.395	0.038	0.038	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.868	0.937	10.130	0.852	0.852	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.011	-0.003	14.275	0.081	0.081	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.047	0.019	17.704	0.054	0.054	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.891	0.960	11.542	0.878	0.878	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.839	0.931	16.354	0.204	0.204	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.785	0.900	17.665	0.192	0.192	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.007	0.005	20.455	0.031	0.031	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.005	-0.004	16.443	0.030	0.030	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.044	-0.015	19.559	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.060	-0.028	21.416	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.881	0.929	24.267	0.065	0.065	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.009	0.006	27.606	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.053	-0.014	27.377	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.011	0.010	30.063	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.774	-0.869	26.582	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.035	-0.013	24.899	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.008	0.007	26.649	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.033	0.031	28.772	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.003	-0.008	23.402	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.043	-0.020	24.123	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.006	-0.005	26.098	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.018	0.042	23.727	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.012	-0.006	20.276	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.819	-0.883	24.053	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.048	-0.043	27.210	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	CYS	0	0.003	-0.009	23.207	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.034	-0.015	23.049	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.845	0.908	25.197	0.186	0.186	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.045	-0.023	27.898	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.033	0.028	23.733	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.035	0.016	24.295	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.003	-0.022	21.629	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.824	0.905	18.598	0.410	0.410	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.003	-0.009	17.873	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.011	-0.011	18.669	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.034	0.007	16.336	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.055	-0.012	12.515	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.027	-0.011	15.383	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.013	0.013	17.933	0.028	0.028	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.020	-0.006	13.930	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.067	0.012	14.062	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.868	-0.938	11.325	-0.853	-0.853	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.034	0.047	13.415	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.050	0.021	15.118	0.071	0.071	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.851	-0.927	16.025	-0.200	-0.200	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.107	-0.093	13.995	0.046	0.046	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.003	0.004	16.070	0.041	0.041	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.011	0.015	18.484	0.042	0.042	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.056	0.023	20.507	0.033	0.033	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.853	0.909	13.882	0.328	0.328	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.065	-0.031	20.988	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.032	0.014	23.409	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.019	0.017	21.778	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.059	0.007	25.757	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.907	0.960	22.586	0.028	0.028	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.031	-0.021	24.341	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.049	-0.014	26.308	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.038	0.034	27.907	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.025	0.014	30.129	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.051	0.009	32.468	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.006	0.008	33.286	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.026	0.007	27.857	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.003	0.001	29.493	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.814	-0.921	30.356	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.825	0.916	28.889	0.157	0.157	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.010	-0.001	25.104	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.016	-0.003	27.344	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.021	-0.032	29.627	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.024	0.023	25.127	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.012	-0.009	23.987	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.043	0.036	26.377	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.043	29.608	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.035	0.000	20.879	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.021	-0.001	26.366	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.849	-0.926	27.256	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.088	-0.034	28.247	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.010	-0.018	22.542	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.798	0.882	26.087	0.150	0.150	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.022	-0.006	28.127	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.007	0.002	24.485	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.001	-0.017	23.900	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.855	-0.913	19.259	-0.340	-0.340	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.027	0.005	19.195	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.033	0.008	20.768	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.000	0.017	18.618	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.032	0.003	19.574	0.025	0.025	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.023	0.028	22.093	0.028	0.028	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.049	-0.036	21.684	0.028	0.028	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.006	0.003	18.669	0.019	0.019	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.010	-0.018	23.211	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.805	-0.885	26.634	-0.120	-0.120	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.875	-0.916	24.865	-0.119	-0.119	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.010	0.002	24.759	0.015	0.015	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.878	0.925	27.899	0.137	0.137	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.899	0.945	28.013	0.132	0.132	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.743	0.857	25.781	0.124	0.124	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.013	0.019	30.894	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.078	-0.023	28.666	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.897	-0.954	32.353	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.016	-0.017	28.301	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.015	0.035	33.675	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.031	-0.024	36.374	-0.002	-0.002	0.000	0.000	0.000	0.000

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Support

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