FMO DATABASE

FMODB ID: 4JNQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-793624.850595
FMO2-HF: Nuclear repulsion	752006.209998
FMO2-HF: Total energy	-41618.640597
FMO2-MP2: Total energy	-41739.569293

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.
-11.423	-7.564	0.857	-0.707	-4.009	0.02

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 : 0.046 / q_NPA : 0.012

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

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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	-0.026	-0.021	3.254	-3.030	-1.548	0.140	0.448	-2.070	0.005
4	A	2	ARG	1	0.818	0.923	2.533	-11.528	-9.137	0.718	-1.153	-1.957	0.015
5	A	3	TRP	0	0.014	0.027	5.434	-0.506	-0.520	-0.001	-0.002	0.018	0.000
6	A	4	ASN	0	-0.029	-0.039	8.821	0.224	0.224	0.000	0.000	0.000	0.000
7	A	5	ILE	0	0.000	-0.004	9.920	-0.288	-0.288	0.000	0.000	0.000	0.000
8	A	6	CYS	0	-0.028	-0.010	13.074	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.012	-0.002	15.991	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	8	VAL	0	0.025	0.000	18.476	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.047	0.030	21.894	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	10	ALA	0	-0.034	-0.027	22.602	0.022	0.022	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.054	0.029	23.582	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.981	0.983	24.532	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	13	ILE	0	0.044	0.010	23.176	0.004	0.004	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.079	0.043	21.292	0.029	0.029	0.000	0.000	0.000	0.000
17	A	15	GLN	0	-0.058	-0.028	19.914	0.021	0.021	0.000	0.000	0.000	0.000
18	A	16	MET	0	-0.033	-0.022	19.670	0.005	0.005	0.000	0.000	0.000	0.000
19	A	17	ILE	0	0.001	0.008	17.122	0.015	0.015	0.000	0.000	0.000	0.000
20	A	18	ALA	0	0.049	0.019	15.709	0.074	0.074	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.011	-0.003	14.744	0.053	0.053	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.024	0.015	15.196	0.005	0.005	0.000	0.000	0.000	0.000
23	A	21	LEU	0	0.008	0.011	11.923	0.046	0.046	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.859	0.938	10.676	0.236	0.236	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.112	-0.067	10.355	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	24	SER	0	-0.018	0.015	9.845	0.041	0.041	0.000	0.000	0.000	0.000
27	A	25	SER	0	0.053	-0.008	6.261	0.215	0.215	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.032	-0.020	5.306	0.938	0.938	0.000	0.000	0.000	0.000
29	A	27	TYR	0	0.003	0.012	7.266	0.188	0.188	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.009	0.007	5.895	0.621	0.621	0.000	0.000	0.000	0.000
31	A	29	VAL	0	-0.020	0.008	8.197	-0.208	-0.208	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.025	0.000	11.800	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.008	-0.005	14.197	0.017	0.017	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.003	-0.010	17.849	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.783	-0.905	20.655	0.158	0.158	0.000	0.000	0.000	0.000
36	A	34	HIS	0	0.079	0.039	24.174	0.002	0.002	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.885	-0.922	26.952	0.060	0.060	0.000	0.000	0.000	0.000
38	A	36	LEU	0	0.052	0.007	24.931	0.004	0.004	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.016	-0.006	25.412	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.014	-0.010	25.864	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.012	-0.011	20.635	0.006	0.006	0.000	0.000	0.000	0.000
42	A	40	ALA	0	0.004	0.002	21.105	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.047	-0.024	22.068	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	42	LEU	0	0.061	0.020	18.054	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	43	ASN	0	0.032	0.018	17.491	0.026	0.026	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.882	0.951	18.086	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	45	MET	0	-0.040	0.002	17.458	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.022	-0.018	14.104	0.000	0.000	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.031	-0.011	12.570	0.004	0.004	0.000	0.000	0.000	0.000
50	A	48	ALA	0	0.023	0.022	12.063	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.002	0.002	13.927	0.069	0.069	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.887	0.930	17.029	-0.372	-0.372	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.012	-0.010	19.626	0.006	0.006	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.059	-0.031	22.469	0.011	0.011	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.805	-0.925	25.199	0.110	0.110	0.000	0.000	0.000	0.000
56	A	54	ALA	0	-0.030	-0.013	28.640	0.006	0.006	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.952	0.973	29.627	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	56	ASP	-1	-0.862	-0.919	30.188	0.141	0.141	0.000	0.000	0.000	0.000
59	A	57	GLU	-1	-0.877	-0.953	29.301	0.177	0.177	0.000	0.000	0.000	0.000
60	A	58	ALA	0	-0.029	-0.007	28.264	0.019	0.019	0.000	0.000	0.000	0.000
61	A	59	GLY	0	0.086	0.059	27.094	0.018	0.018	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.005	0.002	23.968	0.020	0.020	0.000	0.000	0.000	0.000
63	A	61	ALA	0	0.019	-0.010	23.458	0.029	0.029	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.827	0.901	22.525	-0.187	-0.187	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.040	-0.016	20.976	0.026	0.026	0.000	0.000	0.000	0.000
66	A	64	LEU	0	-0.003	-0.004	18.953	0.038	0.038	0.000	0.000	0.000	0.000
67	A	65	GLY	0	0.025	0.022	18.241	0.049	0.049	0.000	0.000	0.000	0.000
68	A	66	GLY	0	-0.012	-0.007	14.894	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	PHE	0	-0.073	-0.025	12.856	0.152	0.152	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.787	-0.886	10.605	1.480	1.480	0.000	0.000	0.000	0.000
71	A	69	ALA	0	-0.053	-0.038	13.946	-0.123	-0.123	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.013	0.009	15.840	0.045	0.045	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.025	-0.013	16.569	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	72	SER	0	0.021	0.025	19.986	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.018	-0.012	22.316	0.002	0.002	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.001	-0.006	24.123	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.057	0.025	27.178	0.005	0.005	0.000	0.000	0.000	0.000
78	A	76	PHE	0	0.101	0.040	30.464	0.007	0.007	0.000	0.000	0.000	0.000
79	A	77	PHE	0	-0.022	-0.005	31.844	0.005	0.005	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.022	-0.011	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	79	THR	0	-0.001	-0.019	28.511	0.010	0.010	0.000	0.000	0.000	0.000
82	A	80	PRO	0	-0.031	-0.019	28.946	0.014	0.014	0.000	0.000	0.000	0.000
83	A	81	ILE	0	0.035	0.021	28.839	0.009	0.009	0.000	0.000	0.000	0.000
84	A	82	ILE	0	0.007	-0.004	23.961	0.014	0.014	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.012	0.019	25.164	0.026	0.026	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.916	0.968	26.162	-0.168	-0.168	0.000	0.000	0.000	0.000
87	A	85	ALA	0	-0.005	0.000	25.031	0.008	0.008	0.000	0.000	0.000	0.000
88	A	86	ALA	0	0.040	0.010	21.746	0.017	0.017	0.000	0.000	0.000	0.000
89	A	87	LYS	1	0.959	0.990	22.228	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.087	-0.049	24.346	0.006	0.006	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.034	-0.013	20.284	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	90	GLY	0	-0.050	-0.011	20.034	0.035	0.035	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.004	0.023	17.704	0.052	0.052	0.000	0.000	0.000	0.000
94	A	92	HIS	0	-0.018	-0.015	17.064	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	93	TYR	0	-0.024	-0.039	19.348	0.031	0.031	0.000	0.000	0.000	0.000
96	A	94	PHE	0	-0.006	-0.002	20.147	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.742	-0.845	22.077	0.231	0.231	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.029	0.006	21.760	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.046	-0.003	24.924	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.927	-0.984	26.293	0.148	0.148	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.901	-0.952	27.838	0.112	0.112	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.031	0.011	27.385	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.023	0.005	30.425	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.043	0.016	34.041	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	103	THR	0	0.001	-0.033	30.547	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.028	-0.027	31.485	0.006	0.006	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.005	0.017	34.460	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.015	-0.005	35.956	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.827	0.886	28.443	-0.192	-0.192	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.020	0.016	36.416	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.036	0.015	39.389	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	110	VAL	0	-0.083	-0.037	37.855	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.927	-0.959	37.519	0.129	0.129	0.000	0.000	0.000	0.000
114	A	112	ASP	-1	-1.016	-0.974	41.186	0.087	0.087	0.000	0.000	0.000	0.000
115	A	113	SER	0	-0.134	-0.082	44.052	-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)