FMO DATABASE

FMODB ID: JQ3V9

Calculation Name: 1IUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IUL

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GHJ5

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	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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1256602.767973
FMO2-HF: Nuclear repulsion	1203623.135666
FMO2-HF: Total energy	-52979.632308
FMO2-MP2: Total energy	-53135.699304

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:MET)

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

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.
-11.843	-8.127	15.678	-4.625	-14.772	-0.011

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.014

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	ASP	-1	-0.764	-0.877	3.801	-0.277	1.683	-0.017	-0.957	-0.987	0.004
4	A	4	GLN	0	-0.031	-0.028	6.488	0.451	0.451	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.894	-0.943	2.179	-5.432	-5.062	6.726	-2.305	-4.791	-0.013
6	A	6	LEU	0	0.017	-0.016	2.642	0.089	-0.292	6.967	-2.117	-4.469	0.007
7	A	7	ARG	1	0.858	0.918	3.735	-0.970	-2.600	0.066	1.870	-0.306	0.000
8	A	8	ALA	0	0.017	0.014	6.605	-0.389	-0.389	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.006	-0.006	3.015	-3.528	-1.572	1.412	-0.822	-2.546	-0.008
10	A	10	LEU	0	-0.030	-0.014	5.985	-0.437	-0.437	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.056	-0.013	8.198	-0.221	-0.221	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.001	0.010	9.252	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.057	-0.006	8.940	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.960	0.983	10.766	0.141	0.141	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.032	-0.039	13.811	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.009	0.003	11.311	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	0.020	13.264	0.034	0.034	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	-0.007	14.079	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.038	0.029	15.766	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.042	-0.035	17.616	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.002	0.011	20.245	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.040	0.011	21.195	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.996	1.005	24.344	0.043	0.043	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.822	-0.897	27.301	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.020	-0.007	26.393	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.051	-0.028	26.432	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.887	0.946	23.898	0.047	0.047	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.054	0.014	19.435	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.026	0.012	19.320	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.050	-0.024	20.393	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.039	-0.003	20.353	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.019	0.009	15.177	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.031	0.015	16.996	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.934	0.981	18.020	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.042	-0.030	15.312	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.048	0.006	13.059	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.981	0.998	16.689	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-1.023	-1.010	19.435	0.065	0.065	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.081	-0.044	16.547	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.015	0.008	17.317	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.069	-0.043	11.153	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.864	0.931	16.452	0.087	0.087	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.020	-0.017	16.723	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.009	0.000	17.117	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.009	-0.004	18.500	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.065	0.035	19.093	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.027	-0.051	21.058	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.052	0.028	23.808	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.793	0.887	24.629	0.120	0.120	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.008	0.001	25.897	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.005	0.010	27.846	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.021	0.000	28.780	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.952	-0.977	29.391	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.919	-0.951	28.132	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.070	-0.059	24.113	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.064	-0.043	21.439	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.042	-0.014	23.703	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.863	-0.927	22.258	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.897	-0.935	25.434	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.052	-0.020	24.465	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.038	0.036	22.724	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.013	-0.016	24.215	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.013	0.015	22.787	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.032	0.003	16.377	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.034	-0.028	19.938	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.879	-0.931	22.205	-0.132	-0.132	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.078	-0.029	17.793	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.963	0.973	21.639	0.129	0.129	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.913	-0.963	18.906	-0.128	-0.128	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.010	0.000	15.599	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.008	0.010	11.791	0.031	0.031	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.782	-0.862	9.901	-0.364	-0.364	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.036	-0.023	6.965	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	-0.001	9.172	0.112	0.112	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.825	-0.930	10.463	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.028	-0.019	12.078	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.006	-0.017	14.186	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.871	0.948	17.299	0.179	0.179	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.049	0.018	18.255	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.095	0.030	18.315	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.058	-0.027	19.546	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.026	-0.013	21.458	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.014	-0.005	15.349	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	MET	0	0.022	0.013	18.409	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.894	-0.938	20.389	-0.184	-0.184	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.078	-0.048	18.894	0.017	0.017	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	0.000	15.773	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.027	-0.003	17.760	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.843	-0.909	19.373	-0.232	-0.232	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.003	-0.007	13.044	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.040	-0.017	14.709	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.038	-0.013	16.347	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.036	-0.026	14.198	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.810	0.906	12.647	0.649	0.649	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.008	0.007	10.183	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.018	0.010	8.378	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.045	-0.028	2.531	-1.051	-0.604	0.431	-0.133	-0.746	-0.001
98	A	98	VAL	0	0.002	0.015	6.110	0.404	0.404	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.003	-0.036	5.604	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.034	-0.018	8.419	0.080	0.080	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.109	0.031	11.471	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.033	-0.033	13.679	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.004	0.010	15.890	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.062	-0.018	14.920	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.854	0.925	10.990	0.367	0.367	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.013	0.005	14.457	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.023	0.007	14.926	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.882	-0.941	15.162	-0.302	-0.302	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.071	0.013	12.898	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.813	-0.919	10.730	-0.620	-0.620	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.930	0.974	11.352	0.312	0.312	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.075	0.030	13.512	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.006	0.008	10.249	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.953	0.977	7.967	1.236	1.236	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-1.015	-1.008	10.409	-0.433	-0.433	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.008	0.014	13.063	0.049	0.049	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.031	-0.018	10.375	0.048	0.048	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.037	-0.007	8.388	-0.157	-0.157	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.019	-0.003	3.166	-0.486	-0.106	0.065	-0.077	-0.368	0.000
120	A	120	VAL	0	0.029	0.006	4.584	0.427	0.532	-0.001	-0.004	-0.100	0.000
121	A	121	VAL	0	-0.024	0.004	3.313	-0.707	-0.278	0.030	-0.078	-0.382	0.000
122	A	122	ALA	0	0.001	-0.005	5.818	0.089	0.089	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.912	-0.946	9.560	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.943	0.980	4.713	-0.013	0.067	-0.001	-0.002	-0.077	0.000
125	A	125	CYS	0	-0.060	0.024	11.731	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.069	0.039	8.705	0.096	0.096	0.000	0.000	0.000	0.000
127	A	127	MET	0	0.006	-0.003	11.432	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.047	-0.039	13.901	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.817	-0.925	8.641	0.529	0.529	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.039	0.037	11.153	0.101	0.101	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.922	0.951	12.274	-0.126	-0.126	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.763	0.882	7.980	-0.508	-0.508	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.052	-0.015	7.669	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	0.031	9.816	0.005	0.005	0.000	0.000	0.000	0.000

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