FMO DATABASE

FMODB ID: 1N46Z

Calculation Name: 1C02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C02

Chain ID: A

ChEMBL ID:

UniProt ID: Q07688

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	OptAll
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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1733243.816605
FMO2-HF: Nuclear repulsion	1666673.796151
FMO2-HF: Total energy	-66570.020454
FMO2-MP2: Total energy	-66765.371666

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-5.637	-0.359	1.106	-2.328	-4.055	0.004

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.021

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	4	ILE	0	-0.020	0.015	2.536	-3.440	-0.507	0.550	-1.525	-1.958	0.002
4	A	5	PRO	0	-0.008	-0.006	4.782	-1.482	-1.447	-0.001	-0.006	-0.028	0.000
5	A	6	SER	0	0.026	-0.004	7.498	0.283	0.283	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.813	-0.851	8.393	0.254	0.254	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.007	-0.012	11.500	0.135	0.135	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.023	-0.008	13.236	0.039	0.039	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.013	0.013	15.285	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	11	TRP	0	0.065	0.015	16.614	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.031	-0.014	19.041	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.051	-0.012	18.664	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.031	0.007	20.713	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.031	0.001	22.503	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.942	-0.947	24.667	0.102	0.102	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.068	-0.029	24.375	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.010	-0.012	25.136	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.046	-0.026	28.540	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.040	-0.015	30.779	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.756	-0.845	30.516	0.165	0.165	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.973	-0.981	33.627	0.091	0.091	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-1.000	-0.994	36.561	0.079	0.079	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.968	-0.993	35.748	0.130	0.130	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.002	-0.013	35.126	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.897	-0.924	33.782	0.147	0.147	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.019	0.023	29.648	0.017	0.017	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.050	-0.060	27.199	0.021	0.021	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.839	0.912	27.569	-0.139	-0.139	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.019	0.006	28.889	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.017	-0.002	26.692	0.014	0.014	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.013	0.006	22.503	0.030	0.030	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.013	-0.008	25.242	0.024	0.024	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.021	-0.007	27.712	0.014	0.014	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.008	-0.003	18.436	0.021	0.021	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.023	-0.015	23.197	0.035	0.035	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.926	-0.960	24.476	0.281	0.281	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.046	0.023	24.269	0.030	0.030	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.011	0.021	20.377	0.014	0.014	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.006	0.010	21.876	0.023	0.023	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.009	0.000	24.025	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.009	-0.026	20.374	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.012	-0.015	16.608	0.015	0.015	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.017	0.022	21.111	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.025	-0.020	24.276	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	MET	0	-0.007	-0.003	17.152	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.062	0.035	21.133	0.042	0.042	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.828	0.883	22.743	-0.256	-0.256	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.035	-0.016	22.881	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.035	0.021	18.200	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.773	-0.861	22.769	0.284	0.284	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.048	-0.023	25.974	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.830	-0.895	28.006	0.215	0.215	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.802	0.909	24.064	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.021	0.009	24.206	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.018	0.002	18.866	0.031	0.031	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.002	0.003	20.538	0.032	0.032	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.854	-0.916	22.663	0.275	0.275	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.023	-0.003	18.594	0.023	0.023	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.748	-0.852	18.139	0.496	0.496	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.058	-0.036	19.196	0.029	0.029	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.027	-0.017	20.820	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.040	0.016	16.863	0.027	0.027	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.006	-0.013	17.138	0.073	0.073	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.031	-0.011	18.900	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.045	0.034	17.723	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.830	0.916	13.644	-0.680	-0.680	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.005	0.006	16.637	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.002	-0.015	19.892	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.023	-0.032	16.378	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.043	-0.024	16.268	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.031	-0.012	17.586	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.024	0.018	20.276	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.048	0.024	17.682	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.006	0.024	15.846	0.038	0.038	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.014	-0.030	11.349	0.063	0.063	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.747	0.822	6.404	-1.641	-1.641	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.032	0.016	10.306	0.303	0.303	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.029	0.027	12.656	0.072	0.072	0.000	0.000	0.000	0.000
79	A	80	TRP	0	0.024	0.000	3.213	0.143	1.061	0.351	-0.431	-0.838	0.003
80	A	81	VAL	0	-0.004	-0.009	8.079	0.247	0.247	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.025	-0.010	9.730	-0.212	-0.212	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.836	-0.893	10.344	0.822	0.822	0.000	0.000	0.000	0.000
83	A	84	ARG	0	0.006	0.023	5.813	-0.723	-0.723	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.003	-0.001	9.928	-0.254	-0.254	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.041	-0.024	13.444	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.066	-0.049	10.812	-0.266	-0.266	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.039	-0.007	10.782	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.033	0.018	13.854	-0.099	-0.099	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.774	0.857	16.452	-0.474	-0.474	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.801	0.910	16.361	-0.254	-0.254	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.045	-0.018	14.421	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.087	-0.046	8.943	0.148	0.148	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.064	0.033	11.096	0.036	0.036	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.005	-0.010	5.853	-0.091	-0.091	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.061	0.032	7.136	0.345	0.345	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.014	0.022	2.920	-0.950	-0.511	0.056	-0.115	-0.380	0.000
97	A	98	ASN	0	-0.029	-0.021	5.977	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.822	0.885	7.678	-0.410	-0.410	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.019	-0.001	9.228	0.215	0.215	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.854	-0.914	4.119	-0.065	0.126	0.000	-0.034	-0.156	0.000
101	A	102	LEU	0	0.014	0.009	3.838	0.339	0.644	0.003	-0.040	-0.268	0.000
102	A	103	VAL	0	0.044	0.044	6.097	-0.348	-0.348	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.023	0.000	7.743	-0.253	-0.253	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.083	-0.032	2.768	-0.750	-0.293	0.147	-0.177	-0.427	-0.001
105	A	106	LEU	0	-0.002	0.023	6.227	-0.300	-0.300	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.028	-0.047	9.475	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.818	-0.867	11.805	0.160	0.160	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.830	0.886	10.072	-0.213	-0.213	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.123	-0.095	14.664	0.013	0.013	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.025	0.013	14.917	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.018	0.006	14.272	0.016	0.016	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.109	-0.048	17.527	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.003	0.000	20.829	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.030	-0.002	17.626	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.018	0.017	20.381	0.029	0.029	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.013	-0.002	14.033	0.028	0.028	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.842	-0.919	16.130	0.651	0.651	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.928	-0.949	18.357	0.309	0.309	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.846	-0.917	18.564	0.470	0.470	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.840	-0.914	16.337	0.715	0.715	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.890	-0.924	19.179	0.286	0.286	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.931	-0.970	19.838	0.276	0.276	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.023	-0.018	16.177	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.812	0.887	20.620	-0.335	-0.335	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.062	-0.016	20.881	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.003	0.002	22.989	0.013	0.013	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.004	-0.010	21.285	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.844	-0.924	23.858	0.106	0.106	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.855	-0.906	25.164	0.048	0.048	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.722	0.822	27.562	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.785	-0.877	25.101	0.190	0.190	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.884	-0.938	23.640	0.159	0.159	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.024	-0.033	21.425	0.027	0.027	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.039	0.026	20.548	0.041	0.041	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.004	-0.006	16.396	0.035	0.035	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.012	-0.020	15.560	0.044	0.044	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.016	0.012	16.278	0.088	0.088	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.005	0.007	16.042	0.052	0.052	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.053	-0.028	11.347	0.071	0.071	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.015	-0.003	12.579	0.171	0.171	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.021	0.015	14.627	0.071	0.071	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.804	0.898	9.589	-0.800	-0.800	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.011	0.018	10.551	0.127	0.127	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.001	0.011	11.466	0.080	0.080	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.002	-0.008	14.638	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.012	-0.020	8.331	-0.095	-0.095	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.039	-0.041	11.792	0.035	0.035	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.830	0.919	13.499	-0.620	-0.620	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.037	0.036	12.179	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.775	-0.867	9.659	1.675	1.675	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.037	-0.010	13.517	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.799	0.886	17.109	-0.526	-0.526	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.015	-0.008	12.903	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.019	-0.002	16.032	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.855	0.914	17.443	-0.447	-0.447	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.000	0.035	19.101	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.801	-0.890	17.501	0.288	0.288	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.004	0.001	20.526	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.036	-0.040	22.791	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.788	0.875	20.251	-0.311	-0.311	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.011	0.007	24.027	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.022	-0.041	25.191	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.060	-0.027	28.437	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.016	-0.010	28.989	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.005	0.006	28.056	0.022	0.022	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.006	0.020	25.445	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)