FMO DATABASE

FMODB ID: 98YL2

Calculation Name: 3IUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IUV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X9V5

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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1608270.644877
FMO2-HF: Nuclear repulsion	1544025.168439
FMO2-HF: Total energy	-64245.476438
FMO2-MP2: Total energy	-64436.984166

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-3.858	-1.855	9.906	-3.806	-8.103	-0.005

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.039

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	9	ARG	1	0.906	0.971	2.867	-1.716	1.353	0.199	-1.584	-1.684	-0.003
4	A	10	ARG	1	1.001	0.975	1.916	-0.891	-3.522	9.659	-1.828	-5.200	-0.001
5	A	11	GLN	0	-0.032	0.008	2.860	-1.821	-0.638	0.049	-0.329	-0.903	-0.001
6	A	12	ARG	1	0.935	0.966	4.504	0.847	1.024	-0.001	-0.023	-0.153	0.000
7	A	13	ILE	0	-0.053	-0.012	6.808	0.163	0.163	0.000	0.000	0.000	0.000
8	A	14	ILE	0	0.044	0.023	5.219	0.086	0.086	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.786	-0.898	8.112	-0.654	-0.654	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.038	-0.043	10.232	0.079	0.079	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.032	-0.028	11.766	0.046	0.046	0.000	0.000	0.000	0.000
12	A	18	ILE	0	0.025	-0.001	10.983	0.030	0.030	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.857	0.957	12.348	0.280	0.280	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.045	-0.025	16.309	0.022	0.022	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.030	-0.013	16.885	0.016	0.016	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.113	0.088	19.072	0.011	0.011	0.000	0.000	0.000	0.000
17	A	23	GLN	0	-0.014	0.002	20.802	0.006	0.006	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.872	0.927	21.984	0.061	0.061	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.039	0.026	22.636	0.007	0.007	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.025	-0.033	20.842	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.043	-0.028	21.625	0.002	0.002	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.010	0.020	22.636	0.004	0.004	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.008	0.015	14.846	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.000	-0.012	18.313	0.012	0.012	0.000	0.000	0.000	0.000
25	A	31	HIS	0	0.066	0.026	13.910	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.959	0.969	15.866	0.005	0.005	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.010	0.005	18.307	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.053	0.022	12.520	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.053	-0.020	13.593	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.033	-0.017	14.663	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.829	-0.918	15.609	-0.151	-0.151	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.060	-0.020	10.864	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.917	-0.936	12.432	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.051	-0.039	9.175	0.006	0.006	0.000	0.000	0.000	0.000
35	A	41	PRO	0	-0.012	-0.009	11.727	0.009	0.009	0.000	0.000	0.000	0.000
36	A	42	LEU	0	0.085	0.025	12.828	0.014	0.014	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.042	0.017	13.789	0.009	0.009	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.023	-0.010	9.306	0.049	0.049	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.020	-0.002	9.214	0.055	0.055	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.011	-0.012	10.606	0.003	0.003	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.147	-0.046	7.214	0.028	0.028	0.000	0.000	0.000	0.000
42	A	48	HIS	0	-0.027	-0.027	4.058	-0.125	0.080	0.000	-0.042	-0.163	0.000
43	A	49	PHE	0	-0.006	-0.004	6.326	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	50	ALA	0	0.060	0.037	10.609	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	51	THR	0	-0.008	-0.002	13.922	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.025	-0.032	14.600	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.813	-0.905	15.529	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.818	-0.909	11.326	0.042	0.042	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.022	0.005	10.267	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	56	MET	0	0.012	0.032	11.669	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.034	0.000	12.362	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.059	-0.037	7.677	0.004	0.004	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.034	-0.032	9.732	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.006	0.032	11.457	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.853	0.925	10.690	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.035	0.035	7.980	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.015	-0.003	10.822	0.009	0.009	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.055	-0.040	14.463	0.019	0.019	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.945	-0.978	9.544	0.169	0.169	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.090	-0.050	13.572	0.010	0.010	0.000	0.000	0.000	0.000
61	A	67	PHE	0	0.083	0.034	14.612	0.006	0.006	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.016	0.010	16.292	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.924	0.957	11.397	0.030	0.030	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.013	0.015	17.061	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.014	-0.006	20.227	0.002	0.002	0.000	0.000	0.000	0.000
66	A	72	ALA	0	-0.040	-0.011	18.736	0.001	0.001	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.023	0.000	20.424	0.002	0.002	0.000	0.000	0.000	0.000
68	A	74	HIS	1	0.738	0.857	22.036	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.041	0.015	24.893	0.002	0.002	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.038	0.005	26.430	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.019	0.034	25.739	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.045	-0.033	28.069	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.916	-0.957	29.893	0.013	0.013	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.047	-0.040	32.795	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.938	-0.968	36.162	0.007	0.007	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.063	-0.006	33.664	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.871	-0.957	35.665	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.010	0.011	31.872	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.007	-0.013	33.044	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.030	0.015	33.695	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.841	-0.923	29.199	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.012	-0.011	28.444	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.006	0.007	29.126	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.944	0.966	28.253	0.005	0.005	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.026	0.002	23.736	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.004	-0.015	24.933	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.036	0.008	26.654	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.910	-0.944	23.001	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	95	TRP	0	-0.055	-0.032	17.636	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.020	-0.001	22.453	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	97	GLY	0	-0.011	0.006	24.826	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.034	-0.019	22.675	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.921	-0.972	22.110	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.948	0.976	22.594	0.044	0.044	0.000	0.000	0.000	0.000
95	A	101	THR	0	-0.008	-0.023	18.185	0.002	0.002	0.000	0.000	0.000	0.000
96	A	102	GLY	0	-0.017	-0.018	17.314	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.013	-0.004	18.058	0.008	0.008	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.897	-0.921	21.218	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	105	LEU	0	0.008	0.008	15.083	0.004	0.004	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.747	-0.883	18.563	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	107	TYR	0	-0.009	-0.005	20.311	0.007	0.007	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.914	-0.962	20.872	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.065	-0.033	16.778	0.005	0.005	0.000	0.000	0.000	0.000
104	A	110	TYR	0	0.072	0.022	20.312	0.008	0.008	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.002	0.011	23.346	0.005	0.005	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.073	-0.051	21.097	0.004	0.004	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.030	-0.011	21.611	0.005	0.005	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.044	-0.028	22.996	0.004	0.004	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.823	0.909	24.764	0.021	0.021	0.000	0.000	0.000	0.000
110	A	116	ARG	1	0.827	0.895	19.324	0.013	0.013	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.027	0.014	23.586	0.001	0.001	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.045	-0.038	19.270	0.004	0.004	0.000	0.000	0.000	0.000
113	A	119	LEU	0	0.022	0.008	20.633	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.938	0.948	21.037	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	121	PRO	0	-0.021	0.000	15.893	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	VAL	0	0.078	0.032	17.602	0.000	0.000	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.028	-0.017	18.952	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.018	0.016	21.990	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.819	-0.899	14.858	0.044	0.044	0.000	0.000	0.000	0.000
120	A	126	TRP	0	0.048	0.022	19.551	0.008	0.008	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.005	-0.009	20.680	0.003	0.003	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.937	-0.956	21.474	0.029	0.029	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.014	0.008	21.639	0.003	0.003	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.014	0.016	22.578	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.029	0.008	24.954	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.034	-0.009	25.080	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.031	-0.006	24.689	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.029	-0.013	27.543	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.047	-0.016	30.312	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.050	-0.020	30.289	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.844	0.951	31.653	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.062	-0.033	33.410	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.750	-0.834	36.097	0.010	0.010	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.009	-0.007	34.305	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.078	-0.040	34.798	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	THR	0	0.014	-0.054	35.782	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.026	0.040	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.935	0.965	31.728	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.005	0.001	32.847	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.013	-0.009	31.876	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.014	-0.011	27.633	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.021	-0.011	29.645	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.018	-0.010	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	LEU	0	0.000	0.023	27.040	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.806	-0.886	26.368	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	152	GLY	0	-0.031	-0.003	28.738	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	153	ILE	0	-0.018	-0.020	30.982	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	154	CYS	0	-0.028	-0.023	26.882	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	LEU	0	-0.009	-0.012	28.502	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	156	GLN	0	-0.007	-0.008	30.152	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.001	0.073	29.380	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.016	-0.005	25.642	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.072	-0.040	29.775	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	THR	0	-0.111	-0.124	32.479	0.001	0.001	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.896	-0.940	30.975	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	162	THR	0	0.001	0.027	32.849	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	163	PRO	0	-0.016	-0.008	32.218	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.025	-0.035	30.387	0.003	0.003	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.848	-0.917	32.474	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	166	GLU	-1	-0.899	-0.966	31.864	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.945	-0.982	34.474	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	168	TYR	0	-0.022	-0.003	36.008	0.002	0.002	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.035	0.016	33.375	0.002	0.002	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.946	0.980	35.430	0.008	0.008	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.877	-0.934	36.662	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	172	VAL	0	-0.048	-0.021	36.986	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	LEU	0	0.001	-0.021	32.521	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.013	-0.005	36.723	0.002	0.002	0.000	0.000	0.000	0.000
169	A	175	ARG	1	0.804	0.916	39.602	0.006	0.006	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.069	-0.018	36.277	0.001	0.001	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.047	-0.011	35.670	0.002	0.002	0.000	0.000	0.000	0.000
172	A	178	PRO	0	0.016	0.003	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	VAL	0	-0.033	-0.004	42.962	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)