FMO DATABASE

FMODB ID: QVY7Y

Calculation Name: 2J0N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J0N

Chain ID: A

ChEMBL ID:

UniProt ID: P18013

Base Structure: X-ray

Registration Date: 2023-09-21

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1602643.727305
FMO2-HF: Nuclear repulsion	1536423.27768
FMO2-HF: Total energy	-66220.449625
FMO2-MP2: Total energy	-66414.46294

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:144:ASP)

Summations of interaction energy for fragment #1(A:144: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.
-37.787	-34.418	8.236	-5.751	-5.855	0.07

Interaction energy analysis for fragmet #1(A:144:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.904 / q_NPA : -0.965

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	146	ASN	0	-0.012	-0.023	1.861	-24.587	-21.381	8.235	-5.660	-5.781	0.070
4	A	147	GLU	-1	-0.805	-0.907	4.449	20.064	20.227	0.001	-0.091	-0.074	0.000
5	A	148	GLN	0	-0.010	-0.008	6.910	-8.524	-8.524	0.000	0.000	0.000	0.000
6	A	149	TYR	0	-0.073	-0.043	5.870	-1.244	-1.244	0.000	0.000	0.000	0.000
7	A	150	LEU	0	0.051	0.011	7.762	-3.634	-3.634	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.848	0.916	10.410	-29.225	-29.225	0.000	0.000	0.000	0.000
9	A	152	VAL	0	-0.050	-0.011	11.241	-2.111	-2.111	0.000	0.000	0.000	0.000
10	A	153	TYR	0	-0.042	-0.058	9.868	-2.650	-2.650	0.000	0.000	0.000	0.000
11	A	154	GLU	-1	-0.931	-0.956	13.985	15.997	15.997	0.000	0.000	0.000	0.000
12	A	155	HIS	0	0.048	0.025	16.076	-1.265	-1.265	0.000	0.000	0.000	0.000
13	A	156	ALA	0	-0.016	-0.006	16.770	-1.198	-1.198	0.000	0.000	0.000	0.000
14	A	157	VAL	0	0.010	-0.006	17.459	-1.021	-1.021	0.000	0.000	0.000	0.000
15	A	158	SER	0	0.009	0.030	19.825	-1.322	-1.322	0.000	0.000	0.000	0.000
16	A	159	SER	0	-0.014	-0.012	21.557	-0.970	-0.970	0.000	0.000	0.000	0.000
17	A	160	TYR	0	0.021	0.000	22.189	-0.701	-0.701	0.000	0.000	0.000	0.000
18	A	161	THR	0	-0.016	-0.031	23.206	-0.581	-0.581	0.000	0.000	0.000	0.000
19	A	162	GLN	0	-0.013	0.006	24.990	-0.903	-0.903	0.000	0.000	0.000	0.000
20	A	163	MET	0	-0.024	0.005	27.271	-0.630	-0.630	0.000	0.000	0.000	0.000
21	A	164	TYR	0	0.008	-0.043	27.824	-0.311	-0.311	0.000	0.000	0.000	0.000
22	A	165	GLN	0	-0.011	0.005	28.944	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	166	ASP	-1	-0.797	-0.867	31.812	9.503	9.503	0.000	0.000	0.000	0.000
24	A	167	PHE	0	0.020	0.002	32.417	-0.346	-0.346	0.000	0.000	0.000	0.000
25	A	168	SER	0	0.007	-0.011	32.877	-0.292	-0.292	0.000	0.000	0.000	0.000
26	A	169	ALA	0	-0.021	0.002	35.421	-0.274	-0.274	0.000	0.000	0.000	0.000
27	A	170	VAL	0	-0.009	-0.010	37.189	-0.305	-0.305	0.000	0.000	0.000	0.000
28	A	171	LEU	0	-0.018	-0.008	35.471	-0.288	-0.288	0.000	0.000	0.000	0.000
29	A	172	SER	0	-0.065	-0.034	39.343	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	173	SER	0	-0.033	-0.014	41.622	-0.235	-0.235	0.000	0.000	0.000	0.000
31	A	174	LEU	0	-0.012	0.006	41.242	-0.198	-0.198	0.000	0.000	0.000	0.000
32	A	175	ALA	0	0.022	0.011	44.217	-0.146	-0.146	0.000	0.000	0.000	0.000
33	A	176	GLY	0	0.002	0.010	47.001	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	177	TRP	0	-0.033	-0.029	42.476	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	178	ILE	0	0.015	0.011	45.916	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	179	SER	0	-0.012	-0.004	50.135	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	180	PRO	0	0.022	0.006	53.849	0.005	0.005	0.000	0.000	0.000	0.000
38	A	181	GLY	0	0.009	0.000	56.846	0.001	0.001	0.000	0.000	0.000	0.000
39	A	182	GLY	0	-0.054	0.027	57.857	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	183	ASN	0	-0.079	-0.043	60.578	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	184	ASP	-1	-0.824	-0.951	62.558	4.981	4.981	0.000	0.000	0.000	0.000
42	A	185	GLY	0	-0.006	0.008	62.014	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	186	ASN	0	-0.074	-0.050	57.006	0.075	0.075	0.000	0.000	0.000	0.000
44	A	187	SER	0	-0.008	-0.006	55.527	0.064	0.064	0.000	0.000	0.000	0.000
45	A	188	VAL	0	0.000	0.009	50.877	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	189	LYS	1	0.830	0.904	53.682	-5.590	-5.590	0.000	0.000	0.000	0.000
47	A	190	LEU	0	0.026	0.016	46.013	0.076	0.076	0.000	0.000	0.000	0.000
48	A	191	GLN	0	-0.042	-0.036	49.159	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	192	VAL	0	0.023	0.002	46.437	0.161	0.161	0.000	0.000	0.000	0.000
50	A	193	ASN	0	0.025	0.013	46.198	0.120	0.120	0.000	0.000	0.000	0.000
51	A	194	SER	0	-0.003	-0.010	46.493	0.088	0.088	0.000	0.000	0.000	0.000
52	A	195	LEU	0	0.023	0.027	40.819	0.150	0.150	0.000	0.000	0.000	0.000
53	A	196	LYS	1	0.864	0.923	41.858	-6.989	-6.989	0.000	0.000	0.000	0.000
54	A	197	LYS	1	0.886	0.950	41.617	-7.078	-7.078	0.000	0.000	0.000	0.000
55	A	198	ALA	0	0.015	0.006	40.564	0.160	0.160	0.000	0.000	0.000	0.000
56	A	199	LEU	0	-0.010	-0.006	36.743	0.271	0.271	0.000	0.000	0.000	0.000
57	A	200	GLU	-1	-0.896	-0.967	36.754	7.768	7.768	0.000	0.000	0.000	0.000
58	A	201	GLU	-1	-0.860	-0.928	37.439	7.840	7.840	0.000	0.000	0.000	0.000
59	A	202	LEU	0	-0.019	0.008	32.158	0.227	0.227	0.000	0.000	0.000	0.000
60	A	203	LYS	1	0.888	0.903	32.771	-8.676	-8.676	0.000	0.000	0.000	0.000
61	A	204	GLU	-1	-0.915	-0.943	32.844	8.740	8.740	0.000	0.000	0.000	0.000
62	A	205	LYS	1	0.835	0.911	31.994	-9.531	-9.531	0.000	0.000	0.000	0.000
63	A	206	TYR	0	-0.035	-0.059	27.393	0.443	0.443	0.000	0.000	0.000	0.000
64	A	207	LYS	1	0.823	0.920	28.431	-8.619	-8.619	0.000	0.000	0.000	0.000
65	A	208	ASP	-1	-0.869	-0.936	28.108	11.136	11.136	0.000	0.000	0.000	0.000
66	A	209	LYS	1	0.807	0.922	25.641	-11.312	-11.312	0.000	0.000	0.000	0.000
67	A	210	PRO	0	-0.022	-0.003	21.646	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	211	LEU	0	-0.004	0.009	18.841	0.186	0.186	0.000	0.000	0.000	0.000
69	A	212	TYR	0	0.014	0.028	13.311	0.906	0.906	0.000	0.000	0.000	0.000
70	A	213	PRO	0	-0.021	-0.018	16.350	-0.415	-0.415	0.000	0.000	0.000	0.000
71	A	214	ALA	0	0.032	0.015	17.708	-0.736	-0.736	0.000	0.000	0.000	0.000
72	A	215	ASN	0	0.004	0.006	19.210	-1.407	-1.407	0.000	0.000	0.000	0.000
73	A	216	ASN	0	0.009	-0.011	18.696	0.294	0.294	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.022	-0.001	20.702	-0.244	-0.244	0.000	0.000	0.000	0.000
75	A	218	VAL	0	-0.035	-0.019	15.752	0.437	0.437	0.000	0.000	0.000	0.000
76	A	219	SER	0	0.033	-0.002	18.017	-0.469	-0.469	0.000	0.000	0.000	0.000
77	A	220	GLN	0	0.085	0.050	18.686	0.276	0.276	0.000	0.000	0.000	0.000
78	A	221	GLU	-1	-0.829	-0.908	17.147	15.100	15.100	0.000	0.000	0.000	0.000
79	A	222	GLN	0	0.017	0.012	11.342	1.159	1.159	0.000	0.000	0.000	0.000
80	A	223	ALA	0	0.017	0.008	14.468	1.035	1.035	0.000	0.000	0.000	0.000
81	A	224	ASN	0	0.028	-0.008	16.461	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	225	LYS	1	0.891	0.958	10.356	-23.829	-23.829	0.000	0.000	0.000	0.000
83	A	226	TRP	0	0.029	0.014	9.249	0.737	0.737	0.000	0.000	0.000	0.000
84	A	227	LEU	0	-0.025	0.003	13.179	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	228	THR	0	-0.040	-0.030	13.092	-0.680	-0.680	0.000	0.000	0.000	0.000
86	A	229	GLU	-1	-0.807	-0.862	8.615	26.975	26.975	0.000	0.000	0.000	0.000
87	A	230	LEU	0	-0.021	-0.015	11.550	0.221	0.221	0.000	0.000	0.000	0.000
88	A	231	GLY	0	0.004	0.026	14.351	-0.694	-0.694	0.000	0.000	0.000	0.000
89	A	232	GLY	0	-0.010	0.001	16.400	-0.755	-0.755	0.000	0.000	0.000	0.000
90	A	233	THR	0	-0.022	-0.023	18.327	-0.325	-0.325	0.000	0.000	0.000	0.000
91	A	234	ILE	0	0.017	0.017	17.797	-0.744	-0.744	0.000	0.000	0.000	0.000
92	A	235	GLY	0	0.032	0.015	20.342	-0.269	-0.269	0.000	0.000	0.000	0.000
93	A	236	LYS	1	0.863	0.915	21.266	-11.092	-11.092	0.000	0.000	0.000	0.000
94	A	237	VAL	0	-0.021	0.001	19.717	0.063	0.063	0.000	0.000	0.000	0.000
95	A	238	SER	0	0.025	0.020	22.379	-0.491	-0.491	0.000	0.000	0.000	0.000
96	A	239	GLN	0	-0.017	-0.013	24.427	0.199	0.199	0.000	0.000	0.000	0.000
97	A	240	LYS	1	0.894	0.943	24.557	-12.394	-12.394	0.000	0.000	0.000	0.000
98	A	241	ASN	0	-0.021	-0.027	26.139	0.363	0.363	0.000	0.000	0.000	0.000
99	A	242	GLY	0	0.030	0.028	26.986	-0.257	-0.257	0.000	0.000	0.000	0.000
100	A	243	GLY	0	0.004	0.016	23.127	0.038	0.038	0.000	0.000	0.000	0.000
101	A	244	TYR	0	-0.029	-0.032	21.079	-0.642	-0.642	0.000	0.000	0.000	0.000
102	A	245	VAL	0	0.008	0.002	20.145	0.658	0.658	0.000	0.000	0.000	0.000
103	A	246	VAL	0	-0.032	-0.015	16.895	-0.439	-0.439	0.000	0.000	0.000	0.000
104	A	247	SER	0	0.033	-0.004	20.231	0.255	0.255	0.000	0.000	0.000	0.000
105	A	248	ILE	0	0.074	0.034	22.693	0.334	0.334	0.000	0.000	0.000	0.000
106	A	249	ASN	0	-0.065	-0.045	23.950	-0.852	-0.852	0.000	0.000	0.000	0.000
107	A	250	MET	0	0.021	0.009	25.595	-0.182	-0.182	0.000	0.000	0.000	0.000
108	A	251	THR	0	0.007	0.007	28.594	-0.305	-0.305	0.000	0.000	0.000	0.000
109	A	252	PRO	0	0.043	0.034	28.700	-0.303	-0.303	0.000	0.000	0.000	0.000
110	A	253	ILE	0	0.061	0.026	31.634	-0.316	-0.316	0.000	0.000	0.000	0.000
111	A	254	ASP	-1	-0.844	-0.912	32.476	9.018	9.018	0.000	0.000	0.000	0.000
112	A	255	ASN	0	-0.087	-0.062	33.350	-0.403	-0.403	0.000	0.000	0.000	0.000
113	A	256	MET	0	-0.045	0.005	34.097	-0.282	-0.282	0.000	0.000	0.000	0.000
114	A	257	LEU	0	-0.015	-0.012	37.107	-0.244	-0.244	0.000	0.000	0.000	0.000
115	A	258	LYS	1	0.927	0.964	35.147	-8.705	-8.705	0.000	0.000	0.000	0.000
116	A	259	SER	0	-0.060	-0.021	40.292	-0.278	-0.278	0.000	0.000	0.000	0.000
117	A	260	LEU	0	-0.010	-0.017	41.580	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	261	ASP	-1	-0.804	-0.888	43.286	7.040	7.040	0.000	0.000	0.000	0.000
119	A	262	ASN	0	-0.073	-0.032	43.233	-0.254	-0.254	0.000	0.000	0.000	0.000
120	A	263	LEU	0	-0.156	-0.059	46.233	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	264	GLY	0	0.051	0.015	48.563	0.025	0.025	0.000	0.000	0.000	0.000
122	A	265	GLY	0	0.017	0.009	50.380	0.039	0.039	0.000	0.000	0.000	0.000
123	A	266	ASN	0	0.011	0.031	48.685	0.210	0.210	0.000	0.000	0.000	0.000
124	A	267	GLY	0	-0.038	-0.048	50.943	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	268	GLU	-1	-0.802	-0.865	51.545	5.770	5.770	0.000	0.000	0.000	0.000
126	A	269	VAL	0	-0.016	0.004	49.861	-0.108	-0.108	0.000	0.000	0.000	0.000
127	A	270	VAL	0	0.013	-0.004	53.098	0.043	0.043	0.000	0.000	0.000	0.000
128	A	271	LEU	0	-0.046	-0.026	48.588	0.015	0.015	0.000	0.000	0.000	0.000
129	A	272	ASP	-1	-0.754	-0.886	52.849	5.809	5.809	0.000	0.000	0.000	0.000
130	A	273	ASN	0	0.030	0.005	51.747	0.198	0.198	0.000	0.000	0.000	0.000
131	A	274	ALA	0	-0.009	0.002	50.531	0.138	0.138	0.000	0.000	0.000	0.000
132	A	275	LYS	1	0.947	0.971	48.702	-6.132	-6.132	0.000	0.000	0.000	0.000
133	A	276	TYR	0	0.017	0.013	46.042	0.154	0.154	0.000	0.000	0.000	0.000
134	A	277	GLN	0	0.001	-0.017	46.389	0.297	0.297	0.000	0.000	0.000	0.000
135	A	278	ALA	0	-0.033	-0.001	44.561	0.186	0.186	0.000	0.000	0.000	0.000
136	A	279	TRP	0	0.002	-0.007	43.041	0.164	0.164	0.000	0.000	0.000	0.000
137	A	280	ASN	0	0.011	0.003	41.952	0.245	0.245	0.000	0.000	0.000	0.000
138	A	281	ALA	0	-0.007	0.019	40.505	0.212	0.212	0.000	0.000	0.000	0.000
139	A	282	GLY	0	0.011	0.009	38.306	0.213	0.213	0.000	0.000	0.000	0.000
140	A	283	PHE	0	0.009	-0.009	37.001	0.273	0.273	0.000	0.000	0.000	0.000
141	A	284	SER	0	0.010	-0.028	36.432	0.254	0.254	0.000	0.000	0.000	0.000
142	A	285	ALA	0	0.013	0.020	34.454	0.259	0.259	0.000	0.000	0.000	0.000
143	A	286	GLU	-1	-0.832	-0.924	32.135	9.678	9.678	0.000	0.000	0.000	0.000
144	A	287	ASP	-1	-0.841	-0.910	31.437	9.650	9.650	0.000	0.000	0.000	0.000
145	A	288	GLU	-1	-0.756	-0.870	30.949	10.124	10.124	0.000	0.000	0.000	0.000
146	A	289	THR	0	-0.052	-0.005	27.318	0.480	0.480	0.000	0.000	0.000	0.000
147	A	290	MET	0	-0.054	-0.019	26.591	0.575	0.575	0.000	0.000	0.000	0.000
148	A	291	LYS	1	0.845	0.922	26.255	-9.527	-9.527	0.000	0.000	0.000	0.000
149	A	292	ASN	0	-0.035	-0.050	25.391	0.595	0.595	0.000	0.000	0.000	0.000
150	A	293	ASN	0	-0.002	0.014	22.391	0.891	0.891	0.000	0.000	0.000	0.000
151	A	294	LEU	0	-0.001	0.004	21.362	0.779	0.779	0.000	0.000	0.000	0.000
152	A	295	GLN	0	0.024	0.008	21.694	0.300	0.300	0.000	0.000	0.000	0.000
153	A	296	THR	0	-0.023	-0.019	17.841	0.577	0.577	0.000	0.000	0.000	0.000
154	A	297	LEU	0	-0.016	-0.002	16.009	0.978	0.978	0.000	0.000	0.000	0.000
155	A	298	VAL	0	0.019	0.009	16.899	1.103	1.103	0.000	0.000	0.000	0.000
156	A	299	GLN	0	-0.007	-0.001	17.903	0.557	0.557	0.000	0.000	0.000	0.000
157	A	300	LYS	1	0.856	0.932	11.904	-20.300	-20.300	0.000	0.000	0.000	0.000
158	A	301	TYR	0	-0.007	-0.004	12.871	1.383	1.383	0.000	0.000	0.000	0.000
159	A	302	SER	0	-0.001	0.005	13.632	1.192	1.192	0.000	0.000	0.000	0.000
160	A	303	ASN	0	0.009	-0.006	10.633	0.247	0.247	0.000	0.000	0.000	0.000
161	A	304	ALA	0	0.003	0.006	9.175	1.390	1.390	0.000	0.000	0.000	0.000
162	A	305	ASN	0	0.015	-0.010	9.584	2.377	2.377	0.000	0.000	0.000	0.000
163	A	306	SER	0	0.007	0.021	12.276	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	307	ILE	0	0.001	0.003	6.431	0.241	0.241	0.000	0.000	0.000	0.000
165	A	308	PHE	0	-0.001	-0.011	6.972	0.270	0.270	0.000	0.000	0.000	0.000
166	A	309	ASP	-1	-0.793	-0.891	9.186	21.340	21.340	0.000	0.000	0.000	0.000
167	A	310	ASN	0	-0.046	-0.036	11.873	-1.866	-1.866	0.000	0.000	0.000	0.000
168	A	311	LEU	0	-0.048	-0.020	4.863	-1.222	-1.222	0.000	0.000	0.000	0.000
169	A	312	VAL	0	-0.016	-0.005	7.438	3.087	3.087	0.000	0.000	0.000	0.000
170	A	313	LYS	1	0.800	0.915	10.123	-22.578	-22.578	0.000	0.000	0.000	0.000
171	A	314	VAL	0	-0.052	-0.022	10.652	-1.310	-1.310	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:ASP)