FMO DATABASE

FMODB ID: 5J9RZ

Calculation Name: 3IC5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IC5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LX24

Base Structure: X-ray

Registration Date: 2023-09-20

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-793328.48947
FMO2-HF: Nuclear repulsion	751709.403363
FMO2-HF: Total energy	-41619.086107
FMO2-MP2: Total energy	-41739.974453

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:ASN)

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

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.
-16.311	-12.142	3.81	-3.395	-4.584	0.026

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : -0.004

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	1	MET	0	-0.006	-0.005	3.372	-2.370	0.954	-0.012	-1.611	-1.701	0.001
4	A	2	ARG	1	0.811	0.900	2.028	-18.507	-17.803	3.823	-1.783	-2.744	0.025
5	A	3	TRP	0	0.023	0.031	5.988	-0.679	-0.679	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.027	-0.034	9.259	0.419	0.419	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.005	-0.008	10.638	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	6	CYS	0	-0.038	-0.010	13.554	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.008	-0.002	16.431	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	8	VAL	0	0.028	0.003	18.753	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.043	0.028	22.235	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	10	ALA	0	-0.024	-0.029	22.562	0.034	0.034	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.050	0.037	23.546	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.991	0.989	24.411	-0.176	-0.176	0.000	0.000	0.000	0.000
15	A	13	ILE	0	0.044	0.013	23.161	0.023	0.023	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.081	0.041	21.231	0.040	0.040	0.000	0.000	0.000	0.000
17	A	15	GLN	0	-0.072	-0.043	19.741	0.045	0.045	0.000	0.000	0.000	0.000
18	A	16	MET	0	-0.036	-0.023	19.349	0.026	0.026	0.000	0.000	0.000	0.000
19	A	17	ILE	0	0.002	0.006	17.016	0.055	0.055	0.000	0.000	0.000	0.000
20	A	18	ALA	0	0.047	0.018	15.515	0.108	0.108	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.014	-0.003	14.362	0.116	0.116	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.026	0.016	14.513	0.085	0.085	0.000	0.000	0.000	0.000
23	A	21	LEU	0	0.002	0.003	11.800	0.162	0.162	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.854	0.935	10.154	-0.100	-0.100	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.086	-0.046	9.739	0.172	0.172	0.000	0.000	0.000	0.000
26	A	24	SER	0	-0.042	-0.007	9.423	0.190	0.190	0.000	0.000	0.000	0.000
27	A	25	SER	0	0.041	-0.005	6.127	0.534	0.534	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.050	-0.028	5.002	2.195	2.336	-0.001	-0.001	-0.139	0.000
29	A	27	TYR	0	0.026	0.021	7.190	-0.376	-0.376	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.000	0.013	6.345	1.253	1.253	0.000	0.000	0.000	0.000
31	A	29	VAL	0	-0.010	0.007	8.401	-0.281	-0.281	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.028	0.000	11.825	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.013	-0.006	14.280	0.021	0.021	0.000	0.000	0.000	0.000
34	A	32	ALA	0	0.007	-0.007	17.896	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.780	-0.894	20.769	0.165	0.165	0.000	0.000	0.000	0.000
36	A	34	HIS	0	0.079	0.041	24.263	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.896	-0.934	27.007	0.071	0.071	0.000	0.000	0.000	0.000
38	A	36	LEU	0	0.056	0.013	25.059	0.009	0.009	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.022	-0.007	25.454	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.013	-0.016	25.852	0.007	0.007	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.002	-0.004	20.678	0.019	0.019	0.000	0.000	0.000	0.000
42	A	40	ALA	0	0.008	-0.002	21.092	0.008	0.008	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.037	-0.023	22.006	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	42	LEU	0	0.057	0.020	17.785	0.013	0.013	0.000	0.000	0.000	0.000
45	A	43	ASN	0	0.024	0.024	17.443	0.037	0.037	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.889	0.960	18.002	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	45	MET	0	-0.038	0.004	17.258	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.002	-0.006	13.937	0.062	0.062	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.038	-0.010	12.464	0.053	0.053	0.000	0.000	0.000	0.000
50	A	48	ALA	0	0.016	0.019	12.098	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.011	-0.012	14.004	0.060	0.060	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.900	0.940	17.195	-0.164	-0.164	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.022	-0.011	19.811	0.011	0.011	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.047	-0.027	22.627	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.784	-0.915	25.398	0.072	0.072	0.000	0.000	0.000	0.000
56	A	54	ALA	0	-0.030	-0.009	28.942	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.936	0.965	29.915	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	56	ASP	-1	-0.857	-0.915	30.487	0.050	0.050	0.000	0.000	0.000	0.000
59	A	57	GLU	-1	-0.779	-0.883	29.635	0.095	0.095	0.000	0.000	0.000	0.000
60	A	58	ALA	0	-0.028	-0.011	28.872	0.007	0.007	0.000	0.000	0.000	0.000
61	A	59	GLY	0	0.069	0.034	27.426	0.001	0.001	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.016	-0.005	24.437	0.005	0.005	0.000	0.000	0.000	0.000
63	A	61	ALA	0	0.023	-0.004	23.994	0.014	0.014	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.853	0.928	23.240	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.042	-0.014	21.290	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	64	LEU	0	0.003	-0.006	19.535	0.019	0.019	0.000	0.000	0.000	0.000
67	A	65	GLY	0	0.027	0.023	19.126	0.027	0.027	0.000	0.000	0.000	0.000
68	A	66	GLY	0	-0.015	-0.010	15.696	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	67	PHE	0	-0.076	-0.031	13.174	0.032	0.032	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.793	-0.887	11.629	0.655	0.655	0.000	0.000	0.000	0.000
71	A	69	ALA	0	-0.046	-0.040	14.800	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.006	0.008	16.438	0.036	0.036	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.022	-0.008	16.746	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	72	SER	0	0.019	0.017	20.290	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.021	-0.013	22.298	0.016	0.016	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.002	-0.005	24.230	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.046	0.029	27.387	0.007	0.007	0.000	0.000	0.000	0.000
78	A	76	PHE	0	0.090	0.032	30.747	0.000	0.000	0.000	0.000	0.000	0.000
79	A	77	PHE	0	-0.022	-0.009	32.086	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.020	-0.008	29.904	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	79	THR	0	0.002	-0.014	28.958	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	PRO	0	-0.027	-0.017	29.494	0.005	0.005	0.000	0.000	0.000	0.000
83	A	81	ILE	0	0.009	0.007	29.656	0.000	0.000	0.000	0.000	0.000	0.000
84	A	82	ILE	0	0.008	-0.001	24.527	0.001	0.001	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.009	0.017	25.854	0.010	0.010	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.813	0.893	26.920	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	85	ALA	0	-0.003	0.000	25.881	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	86	ALA	0	0.039	0.010	22.521	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	87	LYS	1	0.961	0.989	23.128	-0.121	-0.121	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.080	-0.043	25.335	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.033	-0.013	21.298	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	90	GLY	0	-0.053	-0.014	21.115	0.002	0.002	0.000	0.000	0.000	0.000
93	A	91	ALA	0	-0.001	0.017	18.588	0.023	0.023	0.000	0.000	0.000	0.000
94	A	92	HIS	0	-0.022	-0.016	18.042	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	93	TYR	0	-0.023	-0.048	19.991	0.026	0.026	0.000	0.000	0.000	0.000
96	A	94	PHE	0	-0.002	-0.002	20.549	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.749	-0.834	22.409	0.208	0.208	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.021	0.007	21.838	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.048	-0.004	24.998	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.899	-0.972	26.282	0.173	0.173	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.890	-0.954	27.829	0.156	0.156	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.021	0.006	27.253	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.022	0.007	30.307	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.038	0.015	33.871	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	103	THR	0	0.010	-0.025	30.600	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.022	-0.021	31.177	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.005	0.021	34.446	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.008	-0.005	36.092	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.806	0.870	28.561	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.026	0.018	36.566	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.034	0.013	39.464	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	110	VAL	0	-0.071	-0.033	38.165	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.943	-0.966	38.179	0.112	0.112	0.000	0.000	0.000	0.000
114	A	112	ASP	-1	-1.010	-0.967	41.391	0.090	0.090	0.000	0.000	0.000	0.000
115	A	113	SER	0	-0.136	-0.083	44.367	-0.006	-0.006	0.000	0.000	0.000	0.000

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